vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.06.07 16:56:59 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_0.02_D2_accurate_700_real_211_e5 PREC = Accurate ENCUT = 700 IBRION = 2 NSW = 800 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.36 1.02 0.73 0.32 2.03 0.99 NPAR = 32 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 18.90 optimisation between [QCUT,QGAM] = [ 13.42, 27.02] = [ 50.41,204.49] Ry Optimized for a Real-space Cutoff 1.21 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.417 28.265 0.56E-04 0.73E-04 0.17E-06 0 10 13.417 10.429 0.44E-04 0.56E-04 0.13E-06 1 9 13.417 13.073 0.21E-03 0.21E-03 0.97E-07 1 9 13.417 9.625 0.17E-03 0.17E-03 0.83E-07 2 9 13.417 4.652 0.12E-03 0.52E-05 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 187.594 0.16E-03 0.14E-03 0.50E-07 0 9 13.493 164.243 0.16E-03 0.13E-03 0.50E-07 1 9 13.493 67.533 0.13E-03 0.15E-03 0.15E-06 1 9 13.493 50.729 0.12E-03 0.15E-03 0.14E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 13.37, 26.98] = [ 50.04,203.89] Ry Optimized for a Real-space Cutoff 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.368 20.381 0.21E-03 0.14E-03 0.16E-06 0 9 13.368 15.268 0.22E-03 0.15E-03 0.16E-06 1 8 13.368 5.964 0.23E-03 0.33E-03 0.15E-06 1 8 13.368 5.382 0.20E-03 0.28E-03 0.13E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 13.34, 27.02] = [ 49.83,204.46] Ry Optimized for a Real-space Cutoff 0.98 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 13.340 19.460 0.18E-03 0.41E-04 0.19E-06 0 8 13.340 12.209 0.17E-03 0.45E-04 0.18E-06 1 7 13.340 4.655 0.16E-03 0.30E-03 0.14E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 13.49, 26.98] = [ 50.95,203.80] Ry Optimized for a Real-space Cutoff 1.32 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 11 13.489 11.234 0.17E-04 0.20E-04 0.80E-07 0 11 13.489 12.505 0.23E-04 0.38E-04 0.16E-06 1 10 13.489 167.359 0.66E-04 0.35E-03 0.90E-06 1 10 13.489 168.875 0.66E-04 0.35E-03 0.90E-06 2 10 13.489 3.435 0.39E-04 0.55E-04 0.30E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 168.010 0.15E-03 0.13E-03 0.45E-07 0 9 13.493 164.674 0.15E-03 0.12E-03 0.44E-07 1 9 13.493 69.222 0.13E-03 0.15E-03 0.15E-06 1 9 13.493 56.786 0.13E-03 0.15E-03 0.15E-06 PAW_PBE Mg 13Apr2007 : energy of atom 1 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) PAW_PBE K_sv 06Sep2000 : energy of atom 5 EATOM= -775.0067 kinetic energy error for atom= 0.0005 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 6 EATOM= -409.7259 kinetic energy error for atom= 0.0011 (will be added to EATOM!!) POSCAR: kainite_0.02_D2_accurate_700_real_211_e5 positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.281 0.594 0.366- 35 1.93 40 1.97 45 1.99 71 2.00 232 4.00 2 0.015 0.248 0.454- 120 2.02 72 2.04 63 2.08 109 2.10 98 2.10 56 2.11 239 3.66 231 3.68 229 3.88 3 0.281 0.094 0.366- 53 1.93 77 1.97 84 1.99 117 2.00 239 4.00 4 0.243 0.398 0.570- 78 2.02 66 2.06 41 2.07 54 2.09 118 2.12 86 2.15 241 3.97 5 0.754 0.602 0.351- 33 1.99 55 2.02 67 2.03 37 2.04 42 2.07 6 0.937 0.297 0.674- 135 2.00 134 2.01 49 2.01 47 2.02 90 2.10 242 3.90 7 0.498 0.501 0.458- 34 2.04 93 2.05 52 2.09 62 2.09 51 2.11 105 2.13 230 3.94 237 3.95 8 0.015 0.748 0.454- 73 2.02 119 2.04 108 2.08 64 2.10 57 2.10 97 2.11 232 3.66 238 3.68 234 3.88 9 0.958 0.549 0.673- 122 2.03 99 2.07 100 2.07 111 2.08 110 2.08 121 2.16 241 3.58 240 3.62 10 0.243 0.898 0.570- 125 2.02 112 2.06 79 2.07 94 2.09 138 2.12 127 2.15 244 3.97 11 0.754 0.102 0.351- 38 1.99 95 2.02 113 2.03 69 2.04 80 2.07 12 0.733 0.401 0.569- 39 2.05 82 2.09 44 2.10 115 2.11 96 2.11 70 2.12 231 4.03 13 0.937 0.797 0.674- 107 2.00 106 2.01 89 2.01 87 2.02 128 2.10 235 3.90 14 0.498 0.001 0.458- 50 2.04 129 2.05 92 2.09 104 2.09 91 2.11 133 2.13 236 3.94 243 3.95 15 0.958 0.049 0.673- 139 2.03 58 2.07 131 2.07 136 2.08 65 2.08 74 2.16 244 3.58 233 3.62 16 0.733 0.901 0.569- 76 2.05 126 2.09 83 2.10 137 2.11 130 2.11 116 2.12 238 4.03 17 0.500 0.513 0.339- 36 1.45 33 1.49 35 1.51 34 1.53 230 3.43 18 0.967 0.311 0.559- 41 1.47 44 1.49 56 1.49 47 1.50 231 3.45 242 3.58 19 0.051 0.679 0.350- 48 1.47 57 1.49 45 1.49 42 1.51 234 3.49 232 3.63 20 0.931 0.167 0.711- 46 1.47 49 1.49 43 1.49 58 1.52 233 3.47 242 3.51 21 0.500 0.013 0.339- 59 1.45 38 1.49 53 1.51 50 1.53 236 3.43 22 0.484 0.373 0.491- 60 1.47 39 1.49 54 1.49 51 1.51 231 3.47 230 3.56 23 0.529 0.631 0.430- 61 1.46 52 1.49 40 1.50 55 1.50 237 3.44 232 3.50 24 0.967 0.811 0.559- 79 1.47 83 1.49 97 1.49 87 1.50 238 3.45 235 3.58 25 0.051 0.179 0.350- 88 1.47 98 1.49 84 1.49 80 1.51 229 3.49 239 3.63 26 0.931 0.667 0.711- 85 1.47 89 1.49 81 1.49 99 1.52 240 3.47 235 3.51 27 0.990 0.425 0.646- 100 1.48 86 1.49 90 1.50 82 1.50 241 3.48 28 0.484 0.873 0.491- 101 1.47 76 1.49 94 1.49 91 1.51 238 3.47 236 3.56 29 0.529 0.131 0.430- 102 1.46 92 1.49 77 1.50 95 1.50 243 3.44 239 3.50 30 0.494 0.490 0.576- 103 1.47 78 1.49 93 1.49 96 1.50 237 3.42 241 3.45 31 0.990 0.925 0.646- 131 1.48 127 1.49 128 1.50 126 1.50 244 3.48 32 0.494 0.990 0.576- 132 1.47 125 1.49 129 1.49 130 1.50 243 3.42 244 3.45 33 0.589 0.561 0.323- 17 1.49 5 1.99 34 0.553 0.497 0.388- 17 1.53 7 2.04 230 2.85 35 0.354 0.529 0.345- 17 1.51 1 1.93 36 0.505 0.470 0.306- 17 1.45 230 2.85 37 0.827 0.531 0.369- 141 0.97 142 0.99 5 2.04 38 0.589 0.061 0.323- 21 1.49 11 1.99 39 0.568 0.363 0.534- 22 1.49 12 2.05 231 2.94 40 0.442 0.641 0.387- 23 1.50 1 1.97 232 2.84 41 0.070 0.354 0.544- 18 1.47 4 2.07 42 0.949 0.636 0.369- 19 1.51 5 2.07 43 0.052 0.161 0.743- 20 1.49 44 0.826 0.330 0.564- 18 1.49 12 2.10 231 2.80 45 0.188 0.656 0.344- 19 1.49 1 1.99 232 3.17 46 0.798 0.156 0.736- 20 1.47 233 2.75 47 0.009 0.290 0.607- 18 1.50 6 2.02 242 2.80 48 0.001 0.699 0.304- 19 1.47 234 2.92 49 0.944 0.220 0.689- 20 1.49 6 2.01 242 3.05 50 0.553 0.997 0.388- 21 1.53 14 2.04 236 2.85 51 0.546 0.423 0.467- 22 1.51 7 2.11 230 2.93 52 0.468 0.581 0.453- 23 1.49 7 2.09 237 2.82 53 0.354 0.029 0.345- 21 1.51 3 1.93 54 0.337 0.380 0.506- 22 1.49 4 2.09 55 0.676 0.624 0.414- 23 1.50 5 2.02 56 0.963 0.267 0.525- 18 1.49 2 2.11 231 2.92 242 3.10 57 0.067 0.722 0.385- 19 1.49 8 2.10 234 2.89 232 2.90 58 0.938 0.129 0.670- 20 1.52 15 2.07 242 2.76 233 3.09 59 0.505 0.970 0.306- 21 1.45 236 2.85 60 0.489 0.330 0.456- 22 1.47 239 2.84 231 2.84 230 2.98 61 0.527 0.675 0.463- 23 1.46 238 2.73 237 2.92 232 2.99 62 0.287 0.479 0.444- 144 0.98 143 0.99 7 2.09 63 0.863 0.293 0.426- 145 1.00 148 1.01 2 2.08 231 2.93 229 3.08 64 0.170 0.702 0.480- 149 0.99 146 1.00 8 2.10 232 3.00 65 0.824 0.043 0.732- 150 0.98 147 1.01 15 2.08 233 3.02 66 0.304 0.335 0.609- 154 0.98 151 0.99 4 2.06 67 0.733 0.661 0.305- 152 0.99 155 1.00 5 2.03 68 0.264 0.235 0.729- 153 0.98 156 1.00 69 0.827 0.031 0.369- 157 0.97 160 0.99 11 2.04 70 0.806 0.431 0.503- 158 0.99 161 1.00 12 2.12 71 0.117 0.566 0.405- 162 0.99 159 0.99 1 2.00 72 0.164 0.310 0.448- 166 0.98 163 1.01 2 2.04 239 2.94 73 0.866 0.688 0.463- 167 0.99 164 0.99 8 2.02 238 3.03 74 0.114 0.061 0.729- 165 0.98 168 1.01 15 2.16 244 2.85 75 0.294 0.286 0.313- 170 0.97 169 0.99 239 2.83 229 2.97 76 0.568 0.863 0.534- 28 1.49 16 2.05 238 2.94 77 0.442 0.141 0.387- 29 1.50 3 1.97 239 2.84 78 0.404 0.445 0.596- 30 1.49 4 2.02 241 2.90 79 0.070 0.854 0.544- 24 1.47 10 2.07 80 0.949 0.136 0.369- 25 1.51 11 2.07 81 0.052 0.661 0.743- 26 1.49 82 0.916 0.436 0.601- 27 1.50 12 2.09 83 0.826 0.830 0.564- 24 1.49 16 2.10 238 2.80 84 0.188 0.156 0.344- 25 1.49 3 1.99 239 3.17 85 0.798 0.656 0.736- 26 1.47 240 2.75 86 0.136 0.413 0.636- 27 1.49 4 2.15 241 2.84 87 0.009 0.790 0.607- 24 1.50 13 2.02 235 2.80 88 0.001 0.199 0.304- 25 1.47 229 2.92 89 0.944 0.720 0.689- 26 1.49 13 2.01 235 3.05 90 0.915 0.378 0.670- 27 1.50 6 2.10 91 0.546 0.923 0.467- 28 1.51 14 2.11 236 2.93 92 0.468 0.081 0.453- 29 1.49 14 2.09 243 2.82 93 0.440 0.504 0.528- 30 1.49 7 2.05 237 2.92 94 0.337 0.880 0.506- 28 1.49 10 2.09 95 0.676 0.124 0.414- 29 1.50 11 2.02 96 0.641 0.474 0.572- 30 1.50 12 2.11 97 0.963 0.767 0.525- 24 1.49 8 2.11 238 2.92 235 3.10 98 0.067 0.222 0.385- 25 1.49 2 2.10 229 2.89 239 2.90 99 0.938 0.629 0.670- 26 1.52 9 2.07 235 2.76 240 3.09 100 0.991 0.470 0.679- 27 1.48 9 2.07 241 2.96 101 0.489 0.830 0.456- 28 1.47 232 2.84 238 2.84 236 2.98 102 0.527 0.175 0.463- 29 1.46 231 2.73 243 2.92 239 2.99 103 0.493 0.536 0.607- 30 1.47 240 2.71 237 2.74 241 2.85 104 0.287 0.979 0.444- 173 0.98 171 0.99 14 2.09 105 0.708 0.527 0.475- 172 0.98 174 0.98 7 2.13 106 0.728 0.787 0.673- 177 0.98 175 1.01 13 2.01 107 0.127 0.811 0.703- 176 0.97 178 1.04 13 2.00 108 0.863 0.793 0.426- 179 1.00 183 1.01 8 2.08 238 2.93 234 3.08 109 0.170 0.202 0.480- 184 0.99 180 1.00 2 2.10 239 3.00 110 0.824 0.543 0.732- 185 0.98 181 1.01 9 2.08 240 3.02 111 0.119 0.557 0.623- 186 0.99 182 1.01 9 2.08 241 2.81 112 0.304 0.835 0.609- 191 0.98 187 0.99 10 2.06 113 0.733 0.161 0.305- 188 0.99 192 1.00 11 2.03 114 0.264 0.735 0.729- 189 0.98 193 1.00 115 0.654 0.384 0.638- 190 0.99 194 0.99 12 2.11 116 0.806 0.931 0.503- 195 0.99 198 1.00 16 2.12 117 0.117 0.066 0.405- 199 0.99 196 0.99 3 2.00 118 0.140 0.459 0.538- 200 0.98 197 0.99 4 2.12 119 0.164 0.810 0.448- 205 0.98 201 1.01 8 2.04 232 2.94 120 0.866 0.188 0.463- 206 0.99 202 0.99 2 2.02 231 3.03 121 0.114 0.561 0.729- 203 0.98 207 1.01 9 2.16 241 2.85 122 0.814 0.544 0.620- 204 0.99 208 0.99 9 2.03 240 2.90 123 0.294 0.786 0.313- 211 0.97 209 0.99 232 2.83 234 2.97 124 0.621 0.702 0.629- 212 0.99 210 0.99 240 2.88 125 0.404 0.945 0.596- 32 1.49 10 2.02 244 2.90 126 0.916 0.936 0.601- 31 1.50 16 2.09 127 0.136 0.913 0.636- 31 1.49 10 2.15 244 2.84 128 0.915 0.878 0.670- 31 1.50 13 2.10 129 0.440 0.004 0.528- 32 1.49 14 2.05 243 2.92 130 0.641 0.974 0.572- 32 1.50 16 2.11 131 0.991 0.970 0.679- 31 1.48 15 2.07 244 2.96 132 0.493 0.036 0.607- 32 1.47 233 2.71 243 2.74 244 2.85 133 0.708 0.027 0.475- 213 0.98 214 0.98 14 2.13 134 0.728 0.287 0.673- 217 0.98 215 1.01 6 2.01 135 0.127 0.311 0.703- 216 0.97 218 1.04 6 2.00 136 0.119 0.057 0.623- 220 0.99 219 1.01 15 2.08 244 2.81 137 0.654 0.884 0.638- 221 0.99 222 0.99 16 2.11 138 0.140 0.959 0.538- 224 0.98 223 0.99 10 2.12 139 0.814 0.044 0.620- 225 0.99 226 0.99 15 2.03 233 2.90 140 0.621 0.202 0.629- 228 0.99 227 0.99 233 2.88 141 0.912 0.515 0.378- 37 0.97 142 0.747 0.508 0.382- 37 0.99 143 0.269 0.456 0.416- 62 0.99 144 0.239 0.460 0.470- 62 0.98 145 0.792 0.282 0.401- 63 1.00 146 0.239 0.715 0.504- 64 1.00 147 0.738 0.018 0.730- 65 1.01 148 0.878 0.332 0.422- 63 1.01 149 0.146 0.665 0.487- 64 0.99 150 0.802 0.077 0.747- 65 0.98 233 2.79 151 0.347 0.307 0.590- 66 0.99 152 0.682 0.691 0.316- 67 0.99 153 0.310 0.216 0.704- 68 0.98 154 0.219 0.317 0.623- 66 0.98 155 0.828 0.678 0.297- 67 1.00 156 0.188 0.209 0.740- 68 1.00 157 0.912 0.015 0.378- 69 0.97 158 0.872 0.420 0.478- 70 0.99 159 0.041 0.590 0.402- 71 0.99 160 0.747 0.008 0.382- 69 0.99 161 0.715 0.428 0.485- 70 1.00 162 0.126 0.558 0.440- 71 0.99 163 0.185 0.335 0.420- 72 1.01 164 0.845 0.671 0.494- 73 0.99 165 0.064 0.044 0.756- 74 0.98 166 0.205 0.329 0.475- 72 0.98 167 0.809 0.667 0.439- 73 0.99 168 0.112 0.100 0.736- 74 1.01 169 0.306 0.323 0.326- 75 0.99 170 0.376 0.281 0.294- 75 0.97 171 0.269 0.956 0.416- 104 0.99 172 0.727 0.561 0.489- 105 0.98 173 0.239 0.960 0.470- 104 0.98 174 0.764 0.503 0.493- 105 0.98 175 0.688 0.753 0.658- 106 1.01 176 0.183 0.845 0.700- 107 0.97 177 0.673 0.815 0.660- 106 0.98 178 0.189 0.782 0.713- 107 1.04 179 0.792 0.782 0.401- 108 1.00 180 0.239 0.215 0.504- 109 1.00 181 0.738 0.518 0.730- 110 1.01 182 0.189 0.587 0.633- 111 1.01 183 0.878 0.832 0.422- 108 1.01 184 0.146 0.165 0.487- 109 0.99 185 0.802 0.577 0.747- 110 0.98 240 2.79 186 0.100 0.563 0.589- 111 0.99 187 0.347 0.807 0.590- 112 0.99 188 0.682 0.191 0.316- 113 0.99 189 0.310 0.716 0.704- 114 0.98 190 0.591 0.409 0.652- 115 0.99 191 0.219 0.817 0.623- 112 0.98 192 0.828 0.178 0.297- 113 1.00 193 0.188 0.709 0.740- 114 1.00 194 0.738 0.388 0.659- 115 0.99 195 0.872 0.920 0.478- 116 0.99 196 0.041 0.090 0.402- 117 0.99 197 0.045 0.455 0.551- 118 0.99 198 0.715 0.928 0.485- 116 1.00 199 0.126 0.058 0.440- 117 0.99 200 0.168 0.497 0.537- 118 0.98 201 0.185 0.835 0.420- 119 1.01 202 0.845 0.171 0.494- 120 0.99 203 0.064 0.544 0.756- 121 0.98 204 0.809 0.574 0.598- 122 0.99 205 0.205 0.829 0.475- 119 0.98 206 0.809 0.167 0.439- 120 0.99 207 0.112 0.600 0.736- 121 1.01 208 0.757 0.514 0.606- 122 0.99 209 0.306 0.823 0.326- 123 0.99 210 0.676 0.688 0.603- 124 0.99 211 0.376 0.781 0.294- 123 0.97 212 0.530 0.709 0.615- 124 0.99 213 0.727 0.061 0.489- 133 0.98 214 0.764 0.003 0.493- 133 0.98 215 0.688 0.253 0.658- 134 1.01 216 0.183 0.345 0.700- 135 0.97 217 0.673 0.315 0.660- 134 0.98 218 0.189 0.282 0.713- 135 1.04 219 0.189 0.087 0.633- 136 1.01 220 0.100 0.063 0.589- 136 0.99 221 0.591 0.909 0.652- 137 0.99 222 0.738 0.888 0.659- 137 0.99 223 0.045 0.955 0.551- 138 0.99 224 0.168 0.997 0.537- 138 0.98 225 0.809 0.074 0.598- 139 0.99 226 0.757 0.014 0.606- 139 0.99 227 0.676 0.188 0.603- 140 0.99 228 0.530 0.209 0.615- 140 0.99 229 0.999 0.311 0.328- 98 2.89 88 2.92 75 2.97 63 3.08 245 3.19 255 3.36 246 3.42 25 3.49 2 3.88 239 4.54 230 4.77 230 0.582 0.389 0.369- 34 2.85 36 2.85 51 2.93 60 2.98 245 3.14 246 3.15 255 3.22 17 3.43 22 3.56 7 3.94 239 4.20 229 4.77 231 0.665 0.262 0.503- 102 2.73 44 2.80 60 2.84 56 2.92 63 2.93 39 2.94 120 3.03 247 3.19 18 3.45 22 3.47 2 3.68 239 4.02 12 4.03 243 4.41 232 0.365 0.744 0.403- 123 2.83 101 2.84 40 2.84 57 2.90 119 2.94 61 2.99 64 3.00 45 3.17 248 3.30 23 3.50 19 3.63 8 3.66 1 4.00 238 4.02 236 4.20 234 4.54 233 0.619 0.101 0.674- 132 2.71 46 2.75 150 2.79 140 2.88 139 2.90 65 3.02 58 3.09 249 3.14 260 3.46 20 3.47 15 3.62 244 3.89 243 4.03 234 0.999 0.811 0.328- 57 2.89 48 2.92 123 2.97 108 3.08 250 3.19 248 3.36 252 3.42 19 3.49 8 3.88 232 4.54 236 4.77 235 0.067 0.685 0.595- 99 2.76 87 2.80 89 3.05 97 3.10 256 3.26 251 3.30 254 3.31 253 3.41 26 3.51 24 3.58 13 3.90 237 4.23 236 0.582 0.889 0.369- 50 2.85 59 2.85 91 2.93 101 2.98 250 3.14 252 3.15 248 3.22 21 3.43 28 3.56 14 3.94 232 4.20 234 4.77 237 0.426 0.615 0.548- 103 2.74 52 2.82 93 2.92 61 2.92 254 3.16 253 3.16 251 3.23 256 3.27 30 3.42 23 3.44 7 3.95 240 4.03 235 4.23 238 4.41 241 4.81 238 0.665 0.762 0.503- 61 2.73 83 2.80 101 2.84 97 2.92 108 2.93 76 2.94 73 3.03 254 3.19 24 3.45 28 3.47 8 3.68 232 4.02 16 4.03 237 4.41 239 0.365 0.244 0.403- 75 2.83 60 2.84 77 2.84 98 2.90 72 2.94 102 2.99 109 3.00 84 3.17 255 3.30 29 3.50 25 3.63 2 3.66 3 4.00 231 4.02 230 4.20 229 4.54 240 0.619 0.601 0.674- 103 2.71 85 2.75 185 2.79 124 2.88 122 2.90 110 3.02 99 3.09 256 3.14 257 3.46 26 3.47 9 3.62 241 3.89 237 4.03 241 0.296 0.499 0.678- 111 2.81 86 2.84 121 2.85 103 2.85 78 2.90 100 2.96 257 2.97 30 3.45 27 3.48 9 3.58 240 3.89 4 3.97 237 4.81 242 0.067 0.185 0.595- 58 2.76 47 2.80 49 3.05 56 3.10 249 3.26 258 3.30 247 3.31 259 3.41 20 3.51 18 3.58 6 3.90 243 4.23 243 0.426 0.115 0.548- 132 2.74 92 2.82 129 2.92 102 2.92 247 3.16 259 3.16 258 3.23 249 3.27 32 3.42 29 3.44 14 3.95 233 4.03 242 4.23 231 4.41 244 4.81 244 0.296 0.999 0.678- 136 2.81 127 2.84 74 2.85 132 2.85 125 2.90 131 2.96 260 2.97 32 3.45 31 3.48 15 3.58 233 3.89 10 3.97 243 4.81 245 0.254 0.385 0.369- 230 3.14 229 3.19 246 0.896 0.407 0.401- 230 3.15 229 3.42 247 0.377 0.235 0.558- 243 3.16 231 3.19 242 3.31 248 0.660 0.772 0.344- 236 3.22 232 3.30 234 3.36 249 0.324 0.141 0.656- 233 3.14 242 3.26 243 3.27 250 0.254 0.885 0.369- 236 3.14 234 3.19 251 0.761 0.637 0.554- 237 3.23 235 3.30 252 0.896 0.907 0.401- 236 3.15 234 3.42 253 0.112 0.586 0.517- 237 3.16 235 3.41 254 0.377 0.735 0.558- 237 3.16 238 3.19 235 3.31 255 0.660 0.272 0.344- 230 3.22 239 3.30 229 3.36 256 0.324 0.641 0.656- 240 3.14 235 3.26 237 3.27 257 0.575 0.471 0.712- 241 2.97 240 3.46 258 0.761 0.137 0.554- 243 3.23 242 3.30 259 0.112 0.086 0.517- 243 3.16 242 3.41 260 0.575 0.971 0.712- 244 2.97 233 3.46 LATTYP: Found a simple monoclinic cell. ALAT = 9.6018300000 B/A-ratio = 2.9161107830 C/A-ratio = 2.6612739441 COS(beta) = -0.0825386075 Lattice vectors: A1 = ( 9.6018300000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, -28.0000000000) A3 = ( -2.1091172900, 25.4659094400, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a simple monoclinic cell. ALAT = 9.6018300000 B/A-ratio = 2.9161107830 C/A-ratio = 1.3306369721 COS(beta) = -0.0825386075 Lattice vectors: A1 = ( 9.6018300000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, -28.0000000000) A3 = ( -1.0545586450, 12.7329547200, 0.0000000000) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple monoclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a simple monoclinic cell. ALAT = 9.6018300000 B/A-ratio = 2.9161107830 C/A-ratio = 1.3306369721 COS(beta) = -0.0825386075 Lattice vectors: A1 = ( 9.6018300000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, -28.0000000000) A3 = ( -1.0545586450, 12.7329547200, 0.0000000000) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple monoclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 2 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3423.2707 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 0.000000000 0.000000000-28.000000000 0.000000000 0.000000000 -0.035714286 -1.054558645 12.732954720 0.000000000 0.000000000 0.078536367 0.000000000 length of vectors 9.601830000 28.000000000 12.776549997 0.104503393 0.035714286 0.078536367 position of ions in fractional coordinates (direct lattice) 0.280974910 0.633954030 0.187259100 0.014741860 0.546186720 0.496618280 0.243469030 0.429782990 0.796304600 0.753955840 0.648629160 0.203024760 0.937170620 0.326040130 0.594183920 0.497638830 0.542241790 0.002730700 0.958299110 0.326639190 0.097798540 0.733200080 0.430549770 0.802747220 0.500015930 0.661186870 0.026334580 0.967207400 0.440587790 0.622101020 0.051144270 0.650281010 0.358153440 0.931070660 0.288989730 0.333876660 0.483873680 0.509267330 0.746273440 0.528600800 0.569623790 0.261124500 0.990239200 0.353572910 0.849018160 0.494401800 0.423877730 0.980090800 0.588947850 0.676706820 0.121503920 0.553053360 0.612283800 0.994034480 0.353578350 0.654634200 0.057999540 0.504881550 0.694009740 0.939163380 0.827069240 0.630813690 0.062352920 0.568080070 0.466073280 0.725817720 0.442141390 0.612652290 0.281302560 0.069677400 0.456001100 0.707528200 0.949458180 0.630952650 0.271703800 0.052154730 0.256622270 0.321397900 0.825570920 0.436192480 0.659955240 0.188342820 0.656368620 0.312402600 0.797748670 0.263617950 0.311717420 0.009036660 0.393243040 0.579292220 0.001247440 0.695731470 0.398396800 0.944308130 0.310812150 0.440812000 0.546390970 0.532649500 0.846251340 0.467804840 0.546701550 0.162598160 0.337151300 0.494424440 0.760482120 0.675565910 0.585632490 0.248117060 0.962616760 0.475210120 0.533642100 0.067470080 0.614615650 0.444986000 0.937787090 0.330201730 0.257466540 0.488793820 0.543670520 0.659839700 0.527180290 0.536528480 0.349812880 0.287043150 0.556350590 0.957919700 0.862608240 0.573672160 0.586231720 0.169570830 0.520252020 0.404661580 0.824350270 0.268051030 0.086889500 0.303722710 0.391481680 0.670033760 0.733490340 0.695165330 0.322946340 0.263887140 0.270725240 0.470750600 0.805808570 0.497322790 0.862786900 0.116749400 0.594642310 0.132181800 0.163769060 0.552223630 0.619504320 0.866151280 0.537387070 0.376221880 0.113547510 0.271299940 0.122966840 0.293858710 0.686558070 0.572749080 0.404214530 0.403508920 0.890814900 0.915921370 0.399004630 0.871742300 0.135799570 0.364367580 0.825397060 0.915047150 0.329507960 0.756219820 0.440418090 0.471792250 0.007390540 0.640688060 0.428010810 0.947118340 0.991292050 0.321110450 0.940280640 0.492760320 0.392771930 0.072649920 0.707926210 0.524605250 0.053236960 0.727783000 0.327100570 0.574654720 0.127384100 0.297467020 0.622894660 0.118650330 0.376689830 0.114283040 0.653840190 0.361707330 0.768404120 0.140177980 0.462390260 0.918399200 0.814431740 0.379854890 0.087278140 0.621148070 0.370804400 0.404446880 0.911945560 0.621504200 0.030910800 0.746820710 0.618368870 0.016976960 0.268854720 0.584477500 0.911800600 0.238871570 0.529837300 0.920289780 0.792401010 0.598766510 0.563138820 0.239320370 0.495673830 0.430945340 0.738047020 0.269527490 0.035967360 0.877668580 0.577966890 0.664729700 0.146284410 0.512846080 0.329508140 0.802138710 0.253416350 0.153445160 0.346545300 0.409509240 0.614005540 0.682476150 0.683738000 0.382302380 0.310491470 0.295772470 0.432731340 0.219429940 0.377305360 0.634264620 0.828346800 0.702639290 0.356308400 0.188100110 0.260454740 0.417529620 0.872420430 0.521675200 0.840850700 0.041318830 0.598027700 0.180551520 0.715288090 0.515324240 0.855199180 0.126195340 0.560491510 0.115443600 0.184715100 0.579558400 0.669690680 0.844810410 0.506014460 0.342604180 0.064344820 0.244342470 0.088577440 0.204683410 0.524646140 0.658646440 0.808516740 0.560549540 0.333488120 0.111978290 0.264220280 0.200115980 0.305916410 0.674252890 0.645801420 0.375558740 0.706082870 0.562871940 0.726928450 0.510592450 0.122876160 0.763749400 0.506819830 0.005062860 0.687699970 0.341720500 0.506815860 0.182785220 0.299586460 0.689686120 0.672916260 0.339818320 0.629983640 0.188894450 0.286704110 0.563848760 0.189335990 0.366948440 0.173652980 0.099681960 0.410977780 0.125860980 0.591234540 0.347506030 0.817817300 0.738082770 0.341035400 0.776540260 0.044990200 0.448786410 0.910638420 0.168396570 0.462511980 0.993897140 0.809217660 0.402062900 0.147072360 0.756547300 0.394451470 0.027833620 0.675972930 0.397055160 0.376050920 0.529918090 0.384755710 0.417236380 0.999375920 0.672440060 0.621234400 0.581551430 0.631353450 0.778024180 0.664689520 0.497016760 0.523890480 0.364838370 0.597356680 0.488320580 0.618950990 0.325907980 0.201840500 0.066830460 0.404595220 0.369864740 0.425928620 0.452469060 0.230804520 0.296000540 0.321943000 0.997697380 0.254201610 0.630902540 0.769329300 0.896064980 0.599227910 0.814367040 0.376531010 0.442217520 0.470995760 0.659590220 0.656108580 0.543504320 0.323513880 0.344243040 0.281696660 0.761318760 0.445804190 0.273050340 0.112078700 0.483123010 0.171594200 0.574592370 0.288238420 0.942944540 ion indices of the primitive-cell ions primitive index ion index 1 1 2 8 3 4 4 5 5 13 6 7 7 9 8 12 9 17 10 24 11 19 12 26 13 22 14 23 15 27 16 30 17 33 18 34 19 35 20 36 21 37 22 39 23 40 24 41 25 42 26 81 27 83 28 45 29 85 30 87 31 48 32 89 33 51 34 52 35 54 36 55 37 97 38 57 39 99 40 101 41 61 42 62 43 108 44 64 45 110 46 112 47 67 48 114 49 70 50 71 51 119 52 73 53 121 54 123 55 78 56 82 57 86 58 90 59 93 60 96 61 100 62 103 63 105 64 106 65 107 66 111 67 115 68 118 69 122 70 124 71 141 72 142 73 143 74 144 75 179 76 146 77 181 78 183 79 149 80 185 81 187 82 152 83 189 84 191 85 155 86 193 87 158 88 159 89 161 90 162 91 201 92 164 93 203 94 205 95 167 96 207 97 209 98 211 99 172 100 174 101 175 102 216 103 177 104 178 105 182 106 186 107 190 108 194 109 197 110 200 111 204 112 208 113 210 114 212 115 234 116 230 117 238 118 232 119 240 120 235 121 237 122 241 123 245 124 246 125 254 126 248 127 256 128 251 129 253 130 257 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.052073407 0.004312782 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000 1.000000000 Length of vectors 0.052251697 0.039268183 0.035714286 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 2 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 -0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.052073 0.004313 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 704 number of dos NEDOS = 301 number of ions NIONS = 260 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 6699 max aug-charges IRDMAX= 32175 dimension x,y,z NGX = 84 NGY = 224 NGZ = 250 dimension x,y,z NGXF= 168 NGYF= 448 NGZF= 500 support grid NGXF= 168 NGYF= 448 NGZF= 500 ions per type = 16 16 108 88 16 16 NGX,Y,Z is equivalent to a cutoff of 14.54, 14.57, 14.84 a.u. NGXF,Y,Z is equivalent to a cutoff of 29.09, 29.15, 29.69 a.u. SYSTEM = kainite_0.02_D2_accurate_700_real_211_e5 POSCAR = kainite_0.02_D2_accurate_700_real_211_e5 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 700.0 eV 51.45 Ry 7.17 a.u. 20.71 55.13 60.40*2*pi/ulx,y,z ENINI = 700.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00025 -0.00025 -0.00025 -0.00025 ROPT = -0.00025 -0.00025 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.211E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 24.30 32.07 16.00 1.00 39.10 35.45 Ionic Valenz ZVAL = 2.00 6.00 6.00 1.00 9.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.36 1.02 0.73 0.32 2.03 0.99 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 1120.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.36E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.33 177.70 Fermi-wavevector in a.u.,A,eV,Ry = 0.895345 1.691957 10.907011 0.801643 Thomas-Fermi vector in A = 2.017665 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 144 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.05207341 0.00431278 0.00000000 0.500 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.50000000 -0.00000000 0.00000000 0.500 position of ions in fractional coordinates (direct lattice) 0.28097491 0.59362955 0.36604597 0.01474186 0.24830914 0.45381328 0.28097491 0.09362955 0.36604597 0.24346903 0.39815230 0.57021701 0.75395584 0.60151238 0.35137084 0.93717062 0.29709196 0.67395987 0.49763883 0.50136535 0.45775821 0.01474186 0.74830914 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0.63652517 0.55419581 0.89606498 0.90718352 0.40077209 0.11207870 0.58579710 0.51687699 0.37653101 0.73549788 0.55778248 0.65959022 0.27175216 0.34389142 0.32351388 0.64084833 0.65575696 0.57459237 0.47147227 0.71176158 0.76131876 0.13652517 0.55419581 0.11207870 0.08579710 0.51687699 0.57459237 0.97147227 0.71176158 position of ions in cartesian coordinates (Angst): 1.44583897 15.11731636 10.24928716 -0.38216427 6.32341807 12.70677184 2.50039762 2.38436164 10.24928716 1.49799834 10.13931042 15.96607628 5.97069564 15.31805980 9.83838352 8.37195118 7.56571695 18.87087636 3.72080512 12.76772460 12.81722988 -1.43672291 19.05637279 12.70677184 8.04373220 13.97821910 18.85410268 0.44343969 22.87226514 15.96607628 7.02525429 2.58510508 9.83838352 6.19351850 10.22134400 15.94460644 7.31739254 20.29867167 18.87087636 4.77536376 0.03476988 12.81722988 9.09829085 1.24526438 18.85410268 5.13895986 22.95429872 15.94460644 3.71873795 13.06827173 9.48676764 8.63091902 7.92118412 15.66354188 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-1.46271373 17.80572313 8.51951884 8.60222403 5.61283924 19.29725980 3.20749804 25.38995074 10.85605360 4.35393154 10.77527999 13.08581400 3.26575461 14.80330973 12.69235660 3.33383529 0.73850552 9.67024240 2.43529647 9.68318440 14.15611568 5.17045639 15.89221801 11.60229028 8.68012559 6.79484070 14.69411664 -0.87598624 18.39894131 10.79076180 8.73295865 3.27830980 18.75435156 2.80282531 24.69127951 8.56772728 3.99747550 8.40170902 12.77722544 3.63843868 17.18710628 12.97720256 1.74595703 12.19714817 12.42218348 7.66440195 7.46446195 11.93717952 0.14689227 17.88549230 13.43294344 7.82364108 1.10636007 20.49457116 2.20970393 8.53150953 17.03851296 5.64772505 16.84501584 8.53537076 2.03736534 5.99404607 20.41969328 7.87562343 0.79393691 10.33721668 6.82737752 10.98582653 14.07496188 -0.07294421 14.41601959 11.35001532 0.91917904 7.88812046 12.53773836 6.86533066 17.52337088 12.95316204 0.96058814 1.56573121 20.40360168 2.21758388 7.29278810 8.77637404 3.63463226 21.97475888 14.94994816 3.94871642 3.58181276 10.84573588 2.94178265 11.34270579 16.70175024 -1.13165808 21.74187925 15.23196920 8.83000845 3.45959218 10.33332580 -0.89271073 16.82529963 20.81457644 7.87521791 11.09985523 16.82787036 6.17647148 21.13613491 15.78661056 1.47898888 3.97780816 9.62167864 6.27656417 16.70203851 20.61869740 0.43349478 10.50974339 17.79770776 -1.57868779 20.10905633 16.98919488 -0.40815508 5.07276841 8.51951884 7.54766538 18.34579396 19.29725980 7.98864903 9.62891273 18.77377712 3.29937290 23.50823471 13.08581400 4.32031325 2.07035501 12.69235660 3.16646723 12.82705813 14.78981700 1.38073783 22.41613912 14.15611568 6.22501503 3.15926329 11.60229028 5.15298600 12.05961494 16.01569732 7.62556695 19.52779542 14.69411664 0.17857241 5.66598659 10.79076180 7.67840000 16.01126452 18.75435156 8.52663667 11.97255081 19.00890740 2.94291686 21.13466374 12.77722544 4.69299733 4.45415156 12.97720256 3.60022858 13.65800286 17.00238596 0.69139838 24.93010289 12.42218348 5.68668698 13.41081852 13.31105300 5.32748290 20.05000725 18.84118404 -0.48831712 20.66424422 19.67092344 6.60984330 20.19741667 11.93717952 1.20145092 5.15253758 13.43294344 6.76908243 13.83931479 20.49457116 -0.03581651 14.18811549 17.45268476 1.15514529 21.26446425 17.03851296 6.70228370 4.11206112 8.53537076 0.98280670 18.72700079 20.41969328 5.46773514 9.78405487 17.87219476 5.77281887 23.71878125 14.07496188 0.98161443 1.68306487 11.35001532 0.37745932 11.69393543 15.05307272 -0.13537961 20.62107518 12.53773836 7.91988931 4.79041616 12.95316204 -0.09397050 14.29868593 20.40360168 6.67343655 13.84426332 17.36406308 1.16302524 20.02574282 8.77637404 4.48308657 17.88275853 17.61747680 1.88722400 24.07566051 16.70175024 6.82065926 23.83280995 16.82787036 -0.62106386 23.24269811 17.79770776 6.93409038 22.36186745 18.77377712 4.22102587 0.09410341 14.78981700 4.09842736 24.79256966 16.01569732 7.47207802 24.70550553 19.00890740 4.65478722 0.92504814 17.00238596 6.74124562 0.67786380 13.31105300 6.38204154 7.31705253 18.84118404 0.56624152 7.93128950 19.67092344 1.01874213 1.45516077 17.45268476 4.41317650 22.51700959 17.87219476 -0.67709933 24.42689015 15.05307272 7.72799520 1.11130860 17.36406308 5.53764522 5.14980381 17.61747680 7.66919034 13.12654054 10.59788240 6.09838365 12.94912158 10.68567164 1.61995011 11.60991575 11.63463000 1.32310466 11.71800810 13.16455560 7.01463688 7.17042110 11.23453772 0.78889773 18.22016222 14.12113276 7.04867233 0.45797077 20.45323028 7.72622805 8.46397317 11.81692708 0.00255373 16.92856695 13.64030976 7.54018261 1.95381027 20.90434220 2.67996421 7.81810474 16.53374128 5.09530105 17.60079361 8.85533600 2.52494574 5.50994856 19.71837084 1.43805974 8.07606269 17.43544992 6.52333841 17.26981344 8.32609988 1.36579581 5.31638575 20.70726728 8.72374899 0.39358582 10.59788240 7.49010628 10.70651389 13.39309440 -0.84822443 15.03190905 11.25522440 7.15294230 0.21616686 10.68567164 5.96621695 10.88921244 13.57092128 0.03540551 14.20289285 12.30623772 1.06737489 8.52714110 11.77236480 6.69587109 17.09531823 13.83159512 0.52441792 1.12785253 21.15841084 1.27075401 8.38651530 13.30990808 6.35699886 16.97924385 12.30461288 0.86416247 2.54806771 20.60183216 2.25632189 8.22296024 9.12091908 3.01246971 7.16702293 8.22967964 0.56539147 24.34287047 11.63463000 5.79570464 14.29753130 13.70341140 0.26854602 24.45096282 13.16455560 6.27349417 12.79741989 13.80904476 5.01415251 19.18621812 18.43182600 -0.02680050 21.51469686 19.61157912 4.74231419 20.75450788 18.48508704 0.16456217 19.91241545 19.97228492 5.96007823 19.90337582 11.23453772 1.84345637 5.48720750 14.12113276 5.99411368 13.19092549 20.45323028 0.58028609 14.94407025 17.72544368 6.67166940 21.19692789 11.81692708 1.05711238 4.19561223 13.64030976 6.48562396 14.68676499 20.90434220 -0.23015720 14.33553688 16.49262216 1.62540556 20.55105946 16.53374128 6.14985969 4.86783889 8.85533600 1.47038709 18.24290328 19.71837084 4.81449724 10.41323065 18.26983116 0.38350110 20.80901741 17.43544992 7.57789705 4.53685872 8.32609988 0.31123716 18.04934047 20.70726728 6.26803804 9.88765197 18.45100880 6.43554764 23.43946861 13.39309440 0.20633422 2.29895433 11.25522440 -0.52833337 11.59511777 15.43398052 4.91165831 23.62216716 13.57092128 1.08996416 1.46993813 12.30623772 0.56879242 12.65524728 15.04966456 0.01281625 21.26009582 11.77236480 7.75042974 4.36236351 13.83159512 -0.53014073 13.86080725 21.15841084 6.56031533 14.60562042 16.74223880 0.21619536 21.11947002 13.30990808 7.41155751 4.24628913 12.30461288 -0.19039618 15.28102243 20.60183216 6.18032773 13.08735894 16.95535884 1.20176325 20.95591496 9.12091908 5.03945076 17.52119406 16.88245552 1.95791106 19.89997765 8.22967964 3.59362454 18.04560665 17.22684012 6.85026328 1.56457658 13.70341140 7.32805282 0.06446517 13.80904476 6.06871116 6.45326340 18.43182600 1.02775815 8.78174214 19.61157912 5.79687284 8.02155316 18.48508704 1.21912081 7.17946073 19.97228492 1.63484474 2.21111553 17.72544368 0.82440145 1.60258216 16.49262216 3.75993859 23.14618537 18.26983116 5.21347939 22.62060669 18.45100880 -1.58289201 24.32807249 15.43398052 -0.48576623 25.38820200 15.04966456 7.61487398 1.87266570 16.74223880 7.23488638 0.35440422 16.95535884 6.09400941 4.78823934 16.88245552 4.64818318 5.31265193 17.22684012 8.94070958 7.91014949 9.17167832 4.76348584 9.90654666 10.32210340 5.82976254 6.67067376 14.08353072 1.93359467 18.95071855 11.27401296 5.73020954 2.57002595 18.87457656 7.88615094 20.64310421 9.17167832 -0.80290799 17.44242571 16.67133384 3.70892720 22.63950138 10.32210340 2.79173865 15.67177822 15.33086632 4.77520389 19.40362848 14.08353072 2.98815332 6.21776383 11.27401296 4.67565090 15.30298067 18.87457656 1.79001647 12.70363556 18.98559600 0.25165066 4.70947099 16.67133384 3.84629730 2.93882350 15.33086632 0.73545782 25.43659028 18.98559600 1.62949778 9.79583514 10.33472888 7.74506580 10.36929865 11.22161852 3.11869410 5.99716769 15.61790944 4.70555734 19.65337062 9.62895976 2.80925963 3.58683082 18.36119488 0.57493914 22.52878986 10.33472888 5.96754707 16.20969234 15.51748268 6.69050716 23.10225337 11.22161852 -0.15935417 14.91785590 14.47255572 2.06413545 18.73012241 15.61790944 5.76011598 6.92041590 9.62895976 1.75470099 16.31978554 18.36119488 4.52274794 12.00647013 19.92932424 7.02210571 3.47673762 15.51748268 0.89520448 2.18490118 14.47255572 3.46818929 24.73942485 19.92932424 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 288001 k-point 2 : 0.5000-0.0000 0.0000 plane waves: 287960 maximum and minimum number of plane-waves per node : 288001 287960 maximum number of plane-waves: 288001 maximum index in each direction: IXMAX= 20 IYMAX= 55 IZMAX= 60 IXMIN= -21 IYMIN= -55 IZMIN= -60 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 84 NGY is ok and might be reduce to 224 NGZ is ok and might be reduce to 250 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 702579. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 96429. kBytes fftplans : 62750. kBytes grid : 307120. kBytes one-center: 2109. kBytes wavefun : 204171. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 41 NGY =111 NGZ =121 (NGX =168 NGY =448 NGZ =500) gives a total of 550671 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1120.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 6465 Maximum index for augmentation-charges 2202 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.093 Maximum number of real-space cells 5x 2x 2 Maximum number of reciprocal cells 2x 4x 4 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1209370E+05 (-0.5535882E+05) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -352958.96503027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3558.47291562 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.07239377 eigenvalues EBANDS = -3025.15084683 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 12093.69643797 eV energy without entropy = 12093.76883173 energy(sigma->0) = 12093.73263485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1158515E+05 (-0.1123036E+05) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -352958.96503027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3558.47291562 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14610.37748442 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 508.54219414 eV energy without entropy = 508.54219414 energy(sigma->0) = 508.54219414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1956901E+04 (-0.1950015E+04) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -352958.96503027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3558.47291562 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -16567.27877691 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1448.35909834 eV energy without entropy = -1448.35909834 energy(sigma->0) = -1448.35909834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.5736747E+02 (-0.5716058E+02) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -352958.96503027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3558.47291562 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -16624.64624450 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1505.72656593 eV energy without entropy = -1505.72656593 energy(sigma->0) = -1505.72656593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2847924E+01 (-0.2846067E+01) number of electron 1120.0000075 magnetization augmentation part 85.1087227 magnetization Broyden mixing: rms(total) = 0.17874E+02 rms(broyden)= 0.17874E+02 rms(prec ) = 0.18027E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -352958.96503027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3558.47291562 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -16627.49416883 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1508.57449026 eV energy without entropy = -1508.57449026 energy(sigma->0) = -1508.57449026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1572446E+03 (-0.7076797E+02) number of electron 1120.0000063 magnetization augmentation part 70.2364338 magnetization Broyden mixing: rms(total) = 0.10699E+02 rms(broyden)= 0.10699E+02 rms(prec ) = 0.10712E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6715 1.6715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -354782.27198765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3678.94275489 PAW double counting = 82334.07933943 -81614.64909341 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14722.13308781 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1351.32987295 eV energy without entropy = -1351.32987295 energy(sigma->0) = -1351.32987295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2506538E+00 (-0.4491810E+01) number of electron 1120.0000063 magnetization augmentation part 69.8278022 magnetization Broyden mixing: rms(total) = 0.14878E+01 rms(broyden)= 0.14878E+01 rms(prec ) = 0.15060E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 1.1150 1.6615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355263.30942480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3704.08815390 PAW double counting = 120710.93143857 -119995.08069776 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14262.41089067 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1351.07921917 eV energy without entropy = -1351.07921917 energy(sigma->0) = -1351.07921917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2933169E+00 (-0.2236102E+00) number of electron 1120.0000064 magnetization augmentation part 70.1874730 magnetization Broyden mixing: rms(total) = 0.57976E+00 rms(broyden)= 0.57975E+00 rms(prec ) = 0.59587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5584 1.0482 1.7026 1.9244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355366.00333318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3706.57459377 PAW double counting = 125026.62614892 -124312.52280372 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14160.16270963 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.78590224 eV energy without entropy = -1350.78590224 energy(sigma->0) = -1350.78590224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.5686836E-01 (-0.5906674E-01) number of electron 1120.0000064 magnetization augmentation part 70.1209150 magnetization Broyden mixing: rms(total) = 0.16009E+00 rms(broyden)= 0.16009E+00 rms(prec ) = 0.17250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 2.2764 1.7011 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355549.74089656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3712.89613729 PAW double counting = 127225.38840694 -126513.31848759 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13980.65639554 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.72903387 eV energy without entropy = -1350.72903387 energy(sigma->0) = -1350.72903387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.6066422E-02 (-0.1111595E-01) number of electron 1120.0000064 magnetization augmentation part 70.0699477 magnetization Broyden mixing: rms(total) = 0.81161E-01 rms(broyden)= 0.81160E-01 rms(prec ) = 0.91183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5074 2.2824 1.9090 1.3093 0.9251 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355629.41874455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3714.67698760 PAW double counting = 127800.53958940 -127088.68185138 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13902.54115011 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.72296745 eV energy without entropy = -1350.72296745 energy(sigma->0) = -1350.72296745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1936767E-02 (-0.3195519E-02) number of electron 1120.0000064 magnetization augmentation part 70.0755820 magnetization Broyden mixing: rms(total) = 0.41525E-01 rms(broyden)= 0.41524E-01 rms(prec ) = 0.51642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5217 2.4750 2.0393 1.4900 1.0404 1.0428 1.0428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355678.46148588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.15802606 PAW double counting = 127847.64126156 -127135.56414904 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13854.20075851 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.72490422 eV energy without entropy = -1350.72490422 energy(sigma->0) = -1350.72490422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2000823E-02 (-0.9877737E-03) number of electron 1120.0000064 magnetization augmentation part 70.0702759 magnetization Broyden mixing: rms(total) = 0.19605E-01 rms(broyden)= 0.19605E-01 rms(prec ) = 0.29616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5559 2.5411 2.5411 1.6001 1.1363 0.9703 1.0513 1.0513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355722.62353909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.56981220 PAW double counting = 127866.05131434 -127153.86777916 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13810.55891493 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.72690504 eV energy without entropy = -1350.72690504 energy(sigma->0) = -1350.72690504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.6150287E-02 (-0.6130524E-03) number of electron 1120.0000064 magnetization augmentation part 70.0738393 magnetization Broyden mixing: rms(total) = 0.11753E-01 rms(broyden)= 0.11753E-01 rms(prec ) = 0.18891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5843 2.9203 2.5831 1.6897 1.3150 0.9382 1.0684 1.0800 1.0800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355764.03187337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.74131582 PAW double counting = 127831.85238259 -127119.55663815 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13769.44044381 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.73305533 eV energy without entropy = -1350.73305533 energy(sigma->0) = -1350.73305533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.8255137E-02 (-0.3943613E-03) number of electron 1120.0000064 magnetization augmentation part 70.0721977 magnetization Broyden mixing: rms(total) = 0.67269E-02 rms(broyden)= 0.67266E-02 rms(prec ) = 0.11235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6920 3.9571 2.5194 1.9843 1.5864 1.0581 1.0581 0.9553 1.0549 1.0549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355800.47364453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.87472324 PAW double counting = 127814.11457724 -127101.81356056 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13733.14560744 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.74131046 eV energy without entropy = -1350.74131046 energy(sigma->0) = -1350.74131046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.7796625E-02 (-0.1732618E-03) number of electron 1120.0000064 magnetization augmentation part 70.0711293 magnetization Broyden mixing: rms(total) = 0.44127E-02 rms(broyden)= 0.44126E-02 rms(prec ) = 0.66489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7025 4.5294 2.5458 2.1111 1.6326 1.0633 1.0633 0.9445 1.0702 1.0322 1.0322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355829.37750754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.94706920 PAW double counting = 127800.05044341 -127087.76840376 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13704.30291000 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.74910709 eV energy without entropy = -1350.74910709 energy(sigma->0) = -1350.74910709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.3677451E-02 (-0.5076789E-04) number of electron 1120.0000064 magnetization augmentation part 70.0716032 magnetization Broyden mixing: rms(total) = 0.44346E-02 rms(broyden)= 0.44346E-02 rms(prec ) = 0.55767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5959 4.5920 2.5279 2.1043 1.6422 1.0610 1.0610 1.0786 0.9418 1.0170 1.0170 0.5126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355841.58838338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.95693442 PAW double counting = 127795.31783701 -127083.05203571 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13692.08933848 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.75278454 eV energy without entropy = -1350.75278454 energy(sigma->0) = -1350.75278454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.1500760E-02 (-0.5179814E-05) number of electron 1120.0000064 magnetization augmentation part 70.0719600 magnetization Broyden mixing: rms(total) = 0.30922E-02 rms(broyden)= 0.30922E-02 rms(prec ) = 0.41564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7552 5.0230 2.4717 2.2933 2.2933 1.4242 1.4242 0.9017 1.0539 1.0336 1.0336 1.0550 1.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355845.62751038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.95743531 PAW double counting = 127795.20543088 -127082.94604365 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13688.04579905 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.75428530 eV energy without entropy = -1350.75428530 energy(sigma->0) = -1350.75428530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2883220E-02 (-0.1506193E-04) number of electron 1120.0000064 magnetization augmentation part 70.0717920 magnetization Broyden mixing: rms(total) = 0.14909E-02 rms(broyden)= 0.14908E-02 rms(prec ) = 0.20908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7827 5.9314 2.9319 2.4743 2.0283 1.5789 1.1601 1.1601 1.0554 0.8982 1.0374 1.0374 0.9410 0.9410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355854.64077891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.95059395 PAW double counting = 127794.84232874 -127082.59818961 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13679.01332428 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.75716852 eV energy without entropy = -1350.75716852 energy(sigma->0) = -1350.75716852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.5684849E-03 (-0.4520997E-05) number of electron 1120.0000064 magnetization augmentation part 70.0717232 magnetization Broyden mixing: rms(total) = 0.15827E-02 rms(broyden)= 0.15827E-02 rms(prec ) = 0.19112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7284 5.9694 2.9626 2.4967 1.9078 1.5149 1.1679 1.1679 1.0867 1.0867 1.0512 1.0512 1.0819 0.9371 0.7154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355857.92795708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.95165893 PAW double counting = 127795.37222092 -127083.12862650 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13675.72723487 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.75773700 eV energy without entropy = -1350.75773700 energy(sigma->0) = -1350.75773700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.3470866E-03 (-0.1039435E-05) number of electron 1120.0000064 magnetization augmentation part 70.0717477 magnetization Broyden mixing: rms(total) = 0.83944E-03 rms(broyden)= 0.83943E-03 rms(prec ) = 0.12245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7645 6.2658 3.2570 2.4981 2.1345 1.4442 1.4442 1.5820 1.0394 1.0394 0.9482 0.9482 1.0667 0.8812 0.9596 0.9596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355858.84605624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.95200511 PAW double counting = 127796.20173531 -127083.95539815 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13674.81257170 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.75808409 eV energy without entropy = -1350.75808409 energy(sigma->0) = -1350.75808409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.5167188E-03 (-0.1381481E-05) number of electron 1120.0000064 magnetization augmentation part 70.0717106 magnetization Broyden mixing: rms(total) = 0.41897E-03 rms(broyden)= 0.41897E-03 rms(prec ) = 0.71701E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8726 7.0528 4.1329 2.5806 2.4296 1.7163 1.3186 1.3186 1.3690 1.0783 1.0783 0.9689 0.9689 1.0761 1.0761 0.9603 0.8356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355860.73845454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.95241151 PAW double counting = 127796.39430631 -127084.14488329 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13672.92418239 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.75860081 eV energy without entropy = -1350.75860081 energy(sigma->0) = -1350.75860081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.3863701E-03 (-0.1927449E-05) number of electron 1120.0000064 magnetization augmentation part 70.0716613 magnetization Broyden mixing: rms(total) = 0.39928E-03 rms(broyden)= 0.39928E-03 rms(prec ) = 0.51055E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8995 7.3180 4.3961 2.6293 2.5051 1.8842 1.5597 1.5597 1.5461 1.0537 1.0537 0.9832 0.9832 1.0477 1.0477 0.9569 0.9081 0.8585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355862.41510940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.95406524 PAW double counting = 127796.56263731 -127084.31003222 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13671.25274970 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.75898718 eV energy without entropy = -1350.75898718 energy(sigma->0) = -1350.75898718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1537361E-03 (-0.3655585E-06) number of electron 1120.0000064 magnetization augmentation part 70.0716163 magnetization Broyden mixing: rms(total) = 0.20319E-03 rms(broyden)= 0.20318E-03 rms(prec ) = 0.29988E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8762 7.3813 4.5342 2.6961 2.6961 1.8577 1.6219 1.6219 1.5448 1.0506 1.0506 0.9973 0.9973 1.0317 1.0317 1.0212 0.9548 0.9094 0.7738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355862.81998524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.95461843 PAW double counting = 127796.07444183 -127083.82249115 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13670.84792638 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.75914091 eV energy without entropy = -1350.75914091 energy(sigma->0) = -1350.75914091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9657518E-04 (-0.8785187E-08) number of electron 1120.0000064 magnetization augmentation part 70.0716000 magnetization Broyden mixing: rms(total) = 0.19288E-03 rms(broyden)= 0.19288E-03 rms(prec ) = 0.25089E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8687 7.5951 4.7634 2.8283 2.4893 1.8500 1.5648 1.5648 1.5801 1.3024 1.3024 1.0563 1.0563 0.9665 0.9665 1.0619 0.9583 0.9045 0.8475 0.8475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355863.00906901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.95468155 PAW double counting = 127795.78922798 -127083.53699246 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13670.65928714 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.75923749 eV energy without entropy = -1350.75923749 energy(sigma->0) = -1350.75923749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6020568E-04 ( 0.1090718E-06) number of electron 1120.0000064 magnetization augmentation part 70.0715889 magnetization Broyden mixing: rms(total) = 0.13369E-03 rms(broyden)= 0.13368E-03 rms(prec ) = 0.17764E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9290 7.7070 5.2254 3.3710 2.6795 2.2559 1.6358 1.6358 1.8003 1.4243 1.0443 1.0443 1.0666 1.0666 1.0315 1.0315 1.0704 0.9456 0.9456 0.7992 0.7992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355863.16343196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.95469367 PAW double counting = 127795.97240320 -127083.72037222 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13670.50479198 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.75929770 eV energy without entropy = -1350.75929770 energy(sigma->0) = -1350.75929770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7719801E-04 ( 0.1870933E-07) number of electron 1120.0000064 magnetization augmentation part 70.0715768 magnetization Broyden mixing: rms(total) = 0.72317E-04 rms(broyden)= 0.72314E-04 rms(prec ) = 0.93767E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9502 7.7905 5.9036 3.7721 2.5182 2.5182 1.8687 1.6011 1.6011 1.4315 1.1865 1.1865 1.0427 1.0427 1.0009 1.0009 1.0662 1.0662 0.9388 0.8226 0.8226 0.7732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355863.31311889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.95452090 PAW double counting = 127795.95337663 -127083.70124201 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13670.35511311 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.75937489 eV energy without entropy = -1350.75937489 energy(sigma->0) = -1350.75937489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2535219E-04 ( 0.1574889E-06) number of electron 1120.0000064 magnetization augmentation part 70.0715701 magnetization Broyden mixing: rms(total) = 0.49481E-04 rms(broyden)= 0.49480E-04 rms(prec ) = 0.62643E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9571 7.9520 6.2054 4.0347 2.7736 2.4217 1.9639 1.6147 1.6147 1.5158 1.2123 1.2123 1.0346 1.0346 1.0544 1.0544 0.9866 0.9866 1.0346 0.9206 0.9206 0.7546 0.7546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355863.36750238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.95438633 PAW double counting = 127795.98555603 -127083.73359275 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13670.30044907 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.75940025 eV energy without entropy = -1350.75940025 energy(sigma->0) = -1350.75940025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1624245E-04 ( 0.1970615E-06) number of electron 1120.0000064 magnetization augmentation part 70.0715672 magnetization Broyden mixing: rms(total) = 0.30388E-04 rms(broyden)= 0.30387E-04 rms(prec ) = 0.37725E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9898 8.1038 6.8937 4.2955 2.8062 2.5423 2.0920 1.5726 1.5726 1.6037 1.3439 1.3439 1.0416 1.0416 1.1448 1.1448 0.9822 0.9822 1.0491 0.9258 0.8653 0.8653 0.8644 0.6888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355863.41021286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.95417707 PAW double counting = 127795.97363708 -127083.72173784 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13670.25748153 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.75941649 eV energy without entropy = -1350.75941649 energy(sigma->0) = -1350.75941649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7507551E-05 ( 0.2183654E-06) number of electron 1120.0000064 magnetization augmentation part 70.0715672 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1008.82051302 Ewald energy TEWEN = 291197.55181214 -Hartree energ DENC = -355863.43058394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3715.95414193 PAW double counting = 127796.01156331 -127083.75957086 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13670.23717604 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1350.75942400 eV energy without entropy = -1350.75942400 energy(sigma->0) = -1350.75942400 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4302 2 -42.8026 3 -43.4302 4 -42.8334 5 -42.9474 6 -42.9779 7 -42.7412 8 -42.8026 9 -42.6181 10 -42.8334 11 -42.9474 12 -43.0161 13 -42.9779 14 -42.7412 15 -42.6181 16 -43.0161 17 -98.0913 18 -98.8971 19 -98.7954 20 -98.1237 21 -98.0913 22 -98.6564 23 -98.8629 24 -98.8971 25 -98.7954 26 -98.1237 27 -98.9370 28 -98.6564 29 -98.8629 30 -98.5761 31 -98.9370 32 -98.5761 33 -77.6902 34 -77.9050 35 -77.9150 36 -77.2444 37 -78.8746 38 -77.6902 39 -78.2089 40 -78.5224 41 -78.3794 42 -78.5170 43 -77.6364 44 -78.4174 45 -78.4540 46 -77.4503 47 -78.5539 48 -78.0968 49 -77.9608 50 -77.9050 51 -78.3854 52 -78.4430 53 -77.9150 54 -78.3339 55 -78.6320 56 -78.4432 57 -78.3809 58 -77.8023 59 -77.2444 60 -77.9757 61 -78.1865 62 -78.6676 63 -78.6811 64 -78.9205 65 -78.5921 66 -78.6568 67 -78.4815 68 -77.9773 69 -78.8746 70 -78.8569 71 -79.3000 72 -78.6340 73 -78.7508 74 -78.8876 75 -78.1589 76 -78.2089 77 -78.5224 78 -78.1818 79 -78.3794 80 -78.5170 81 -77.6364 82 -78.5222 83 -78.4174 84 -78.4540 85 -77.4503 86 -78.4684 87 -78.5539 88 -78.0968 89 -77.9608 90 -78.5734 91 -78.3854 92 -78.4430 93 -78.1799 94 -78.3339 95 -78.6320 96 -78.3026 97 -78.4432 98 -78.3809 99 -77.8023 100 -78.4185 101 -77.9757 102 -78.1865 103 -77.9143 104 -78.6676 105 -78.8697 106 -78.4718 107 -78.5943 108 -78.6811 109 -78.9205 110 -78.5921 111 -78.7151 112 -78.6568 113 -78.4815 114 -77.9773 115 -78.9101 116 -78.8569 117 -79.3000 118 -79.1380 119 -78.6340 120 -78.7508 121 -78.8876 122 -78.6588 123 -78.1589 124 -78.6495 125 -78.1818 126 -78.5222 127 -78.4684 128 -78.5734 129 -78.1799 130 -78.3026 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0.020 -0.001 0.002 -0.004 -0.065 0.003 -0.002 0.004 -0.010 0.000 -0.000 0.001 0.006 -0.001 0.013 -0.004 0.005 -0.019 0.001 0.032 -0.009 0.021 -0.004 0.001 -0.002 0.000 0.002 -0.004 0.024 -0.004 -0.007 0.001 0.006 0.017 -0.006 -0.001 -0.002 0.001 0.016 -0.004 0.005 -0.004 0.020 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- DFT-D2 method for vdW energy calculation ------------------------------------------------------------------- Parameters of vdW forcefield: C6(Jnm^6/mol) R0(A) ----------------------------- Mg 5.710 1.364 S 5.570 1.683 O 0.700 1.342 H 0.140 1.001 K 10.800 1.485 Cl 5.070 1.639 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 2576646 Edisp (eV): -20.90199 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 314158.37003317551.62030************ 929.51547 1905.09924 934.34730 Hartree332833.98967335193.74758************ 721.32389 1547.75265 685.63053 E(xc) -5018.59032 -5013.51270 -5021.22651 1.24564 1.55803 1.17569 Local ************************637146.26739 -1583.59271 -3407.59144 -1618.26912 n-local -1366.98835 -1361.75210 -1379.54941 -1.04268 8.02454 -1.40461 augment 321.51202 313.59105 329.29497 -3.69519 -1.88526 0.86244 Kinetic 20515.11763 20330.51624 20610.03019 -56.94224 -53.66736 -0.87699 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.99621 -23.10940 -20.96670 0.60519 0.86575 0.94431 ------------------------------------------------------------------------------------- Total -0.47002 -13.24137 -4.51261 7.41736 0.15615 2.40954 in kB -0.10999 -3.09865 -1.05601 1.73576 0.03654 0.56386 external pressure = -1.42 kB Pullay stress = 0.00 kB VOLUME 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0.005395 -0.026400 -0.026515 5.32748 20.05001 18.84118 0.003242 0.002018 -0.018571 -0.48832 20.66424 19.67092 -0.010159 -0.012634 -0.001705 6.60984 20.19742 11.93718 0.001157 0.001871 0.008560 1.20145 5.15254 13.43294 -0.004130 -0.016195 -0.011638 6.76908 13.83931 20.49457 0.041497 0.011971 0.009816 -0.03582 14.18812 17.45268 -0.014086 0.003851 0.034181 1.15515 21.26446 17.03851 0.022021 0.002223 0.011372 6.70228 4.11206 8.53537 -0.041779 0.005037 0.001541 0.98281 18.72700 20.41969 0.050049 0.029338 -0.020427 5.46774 9.78405 17.87219 0.018150 0.022273 0.009129 5.77282 23.71878 14.07496 0.010369 0.014296 0.010254 0.98161 1.68306 11.35002 -0.032179 0.037135 0.026228 0.37746 11.69394 15.05307 0.024349 -0.009197 -0.002043 -0.13538 20.62108 12.53774 -0.004779 0.007083 0.003672 7.91989 4.79042 12.95316 0.010560 -0.009131 0.017947 -0.09397 14.29869 20.40360 0.010771 0.013247 0.016651 6.67344 13.84426 17.36406 0.003875 0.005704 0.009483 1.16303 20.02574 8.77637 -0.003042 -0.016956 0.001813 4.48309 17.88276 17.61748 0.028723 0.000190 -0.000177 1.88722 24.07566 16.70175 -0.044330 0.005305 0.001478 6.82066 23.83281 16.82787 -0.004746 -0.021559 0.024143 -0.62106 23.24270 17.79771 -0.006341 0.020891 0.023109 6.93409 22.36187 18.77378 -0.008720 -0.008245 0.002581 4.22103 0.09410 14.78982 -0.007486 -0.012481 -0.011381 4.09843 24.79257 16.01570 0.013198 -0.005341 0.004479 7.47208 24.70551 19.00891 0.008910 0.001705 0.003697 4.65479 0.92505 17.00239 -0.000439 0.007690 0.033513 6.74125 0.67786 13.31105 0.005395 -0.026400 -0.026515 6.38204 7.31705 18.84118 0.003242 0.002018 -0.018571 0.56624 7.93129 19.67092 -0.010159 -0.012634 -0.001705 1.01874 1.45516 17.45268 -0.014086 0.003851 0.034181 4.41318 22.51701 17.87219 0.018150 0.022273 0.009129 -0.67710 24.42689 15.05307 0.024349 -0.009197 -0.002043 7.72800 1.11131 17.36406 0.003875 0.005704 0.009483 5.53765 5.14980 17.61748 0.028723 0.000190 -0.000177 7.66919 13.12654 10.59788 0.025767 0.007780 0.019410 6.09838 12.94912 10.68567 0.004431 0.006795 -0.004617 1.61995 11.60992 11.63463 0.017292 0.001437 -0.007487 1.32310 11.71801 13.16456 0.004256 0.008064 -0.002168 7.01464 7.17042 11.23454 -0.007426 -0.010536 0.009877 0.78890 18.22016 14.12113 0.006520 -0.004353 -0.001983 7.04867 0.45797 20.45323 -0.000883 -0.019683 0.019768 7.72623 8.46397 11.81693 0.006173 -0.006585 0.014559 0.00255 16.92857 13.64031 0.003346 -0.007711 -0.000478 7.54018 1.95381 20.90434 -0.009586 -0.028762 -0.023823 2.67996 7.81810 16.53374 -0.007904 -0.016344 -0.001156 5.09530 17.60079 8.85534 0.018605 0.002614 -0.019261 2.52495 5.50995 19.71837 -0.008892 0.020643 0.007338 1.43806 8.07606 17.43545 0.004834 0.004075 0.006734 6.52334 17.26981 8.32610 -0.031823 0.020610 0.010491 1.36580 5.31639 20.70727 -0.035701 -0.022297 0.000608 8.72375 0.39359 10.59788 0.025767 0.007780 0.019410 7.49011 10.70651 13.39309 0.018240 0.003774 -0.008231 -0.84822 15.03191 11.25522 0.000727 0.010366 -0.005554 7.15294 0.21617 10.68567 0.004431 0.006795 -0.004617 5.96622 10.88921 13.57092 0.002241 -0.006610 -0.001333 0.03541 14.20289 12.30624 -0.006721 0.037544 0.011397 1.06737 8.52714 11.77236 -0.004728 -0.017404 0.015371 6.69587 17.09532 13.83160 -0.004585 -0.005676 -0.004704 0.52442 1.12785 21.15841 0.016175 -0.010363 -0.001347 1.27075 8.38652 13.30991 0.001003 -0.002623 0.020787 6.35700 16.97924 12.30461 -0.004919 -0.010422 0.001364 0.86416 2.54807 20.60183 0.005453 0.008911 -0.020572 2.25632 8.22296 9.12092 -0.014019 0.010989 -0.012844 3.01247 7.16702 8.22968 -0.007670 0.001219 -0.021148 0.56539 24.34287 11.63463 0.017292 0.001437 -0.007487 5.79570 14.29753 13.70341 0.003897 0.000987 0.022049 0.26855 24.45096 13.16456 0.004256 0.008064 -0.002168 6.27349 12.79742 13.80904 -0.005054 -0.004693 0.005691 5.01415 19.18622 18.43183 0.005814 -0.016494 0.004974 -0.02680 21.51470 19.61158 0.014028 0.010003 0.017499 4.74231 20.75451 18.48509 0.013948 0.006969 0.021948 0.16456 19.91242 19.97228 0.008466 0.014411 -0.018095 5.96008 19.90338 11.23454 -0.007426 -0.010536 0.009877 1.84346 5.48721 14.12113 0.006520 -0.004353 -0.001983 5.99411 13.19093 20.45323 -0.000883 -0.019683 0.019768 0.58029 14.94407 17.72544 0.003467 -0.001691 -0.010828 6.67167 21.19693 11.81693 0.006173 -0.006585 0.014559 1.05711 4.19561 13.64031 0.003346 -0.007711 -0.000478 6.48562 14.68676 20.90434 -0.009586 -0.028762 -0.023823 -0.23016 14.33554 16.49262 0.002266 -0.013684 0.006279 1.62541 20.55106 16.53374 -0.007904 -0.016344 -0.001156 6.14986 4.86784 8.85534 0.018605 0.002614 -0.019261 1.47039 18.24290 19.71837 -0.008892 0.020643 0.007338 4.81450 10.41323 18.26983 -0.014713 -0.007309 0.009458 0.38350 20.80902 17.43545 0.004834 0.004075 0.006734 7.57790 4.53686 8.32610 -0.031823 0.020610 0.010491 0.31124 18.04934 20.70727 -0.035701 -0.022297 0.000608 6.26804 9.88765 18.45101 -0.008189 -0.010805 0.000298 6.43555 23.43947 13.39309 0.018240 0.003774 -0.008231 0.20633 2.29895 11.25522 0.000727 0.010366 -0.005554 -0.52833 11.59512 15.43398 -0.001643 0.002303 -0.012815 4.91166 23.62217 13.57092 0.002241 -0.006610 -0.001333 1.08996 1.46994 12.30624 -0.006721 0.037544 0.011397 0.56879 12.65525 15.04966 0.025317 0.012782 -0.009053 0.01282 21.26010 11.77236 -0.004728 -0.017404 0.015371 7.75043 4.36236 13.83160 -0.004585 -0.005676 -0.004704 -0.53014 13.86081 21.15841 0.016175 -0.010363 -0.001347 6.56032 14.60562 16.74224 0.004557 -0.018270 0.004398 0.21620 21.11947 13.30991 0.001003 -0.002623 0.020787 7.41156 4.24629 12.30461 -0.004919 -0.010422 0.001364 -0.19040 15.28102 20.60183 0.005453 0.008911 -0.020572 6.18033 13.08736 16.95536 0.004408 -0.000261 0.009067 1.20176 20.95591 9.12092 -0.014019 0.010989 -0.012844 5.03945 17.52119 16.88246 -0.010569 0.002586 0.009404 1.95791 19.89998 8.22968 -0.007670 0.001219 -0.021148 3.59362 18.04561 17.22684 -0.004447 -0.010984 -0.002598 6.85026 1.56458 13.70341 0.003897 0.000987 0.022049 7.32805 0.06447 13.80904 -0.005054 -0.004693 0.005691 6.06871 6.45326 18.43183 0.005814 -0.016494 0.004974 1.02776 8.78174 19.61158 0.014028 0.010003 0.017499 5.79687 8.02155 18.48509 0.013948 0.006969 0.021948 1.21912 7.17946 19.97228 0.008466 0.014411 -0.018095 1.63484 2.21112 17.72544 0.003467 -0.001691 -0.010828 0.82440 1.60258 16.49262 0.002266 -0.013684 0.006279 3.75994 23.14619 18.26983 -0.014713 -0.007309 0.009458 5.21348 22.62061 18.45101 -0.008189 -0.010805 0.000298 -1.58289 24.32807 15.43398 -0.001643 0.002303 -0.012815 -0.48577 25.38820 15.04966 0.025317 0.012782 -0.009053 7.61487 1.87267 16.74224 0.004557 -0.018270 0.004398 7.23489 0.35440 16.95536 0.004408 -0.000261 0.009067 6.09401 4.78824 16.88246 -0.010569 0.002586 0.009404 4.64818 5.31265 17.22684 -0.004447 -0.010984 -0.002598 8.94071 7.91015 9.17168 0.010358 -0.006327 -0.000665 4.76349 9.90655 10.32210 -0.014821 0.001930 -0.007875 5.82976 6.67067 14.08353 -0.003984 -0.007448 -0.006149 1.93359 18.95072 11.27401 -0.000616 0.001058 -0.019796 5.73021 2.57003 18.87458 -0.007793 -0.000504 -0.004202 7.88615 20.64310 9.17168 0.010358 -0.006327 -0.000665 -0.80291 17.44243 16.67133 0.000518 0.007228 -0.004049 3.70893 22.63950 10.32210 -0.014821 0.001930 -0.007875 2.79174 15.67178 15.33087 -0.002318 0.012562 -0.005285 4.77520 19.40363 14.08353 -0.003984 -0.007448 -0.006149 2.98815 6.21776 11.27401 -0.000616 0.001058 -0.019796 4.67565 15.30298 18.87458 -0.007793 -0.000504 -0.004202 1.79002 12.70364 18.98560 0.003990 0.004466 -0.001703 0.25165 4.70947 16.67133 0.000518 0.007228 -0.004049 3.84630 2.93882 15.33087 -0.002318 0.012562 -0.005285 0.73546 25.43659 18.98560 0.003990 0.004466 -0.001703 1.62950 9.79584 10.33473 -0.010506 -0.002682 0.004577 7.74507 10.36930 11.22162 -0.010964 -0.010063 0.002708 3.11869 5.99717 15.61791 -0.013124 0.004028 0.007297 4.70556 19.65337 9.62896 -0.019414 -0.004556 0.008423 2.80926 3.58683 18.36119 0.000940 0.012388 0.002426 0.57494 22.52879 10.33473 -0.010506 -0.002682 0.004577 5.96755 16.20969 15.51748 0.003834 0.002571 -0.003207 6.69051 23.10225 11.22162 -0.010964 -0.010063 0.002708 -0.15935 14.91786 14.47256 -0.008292 0.004231 0.003976 2.06414 18.73012 15.61791 -0.013124 0.004028 0.007297 5.76012 6.92042 9.62896 -0.019414 -0.004556 0.008423 1.75470 16.31979 18.36119 0.000940 0.012388 0.002426 4.52275 12.00647 19.92932 0.006726 0.007106 0.018372 7.02211 3.47674 15.51748 0.003834 0.002571 -0.003207 0.89520 2.18490 14.47256 -0.008292 0.004231 0.003976 3.46819 24.73942 19.92932 0.006726 0.007106 0.018372 ----------------------------------------------------------------------------------- total drift: 0.051228 -0.009461 0.038224 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6614123152 eV energy without entropy= -1371.6614123152 energy(sigma->0) = -1371.66141232 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.6165265E-03 (-0.1491037E+00) number of electron 1120.0000065 magnetization augmentation part 70.0781009 magnetization free energy = -0.135076003301E+04 energy without entropy= -0.135076003301E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3078128E-02 (-0.4123155E-02) number of electron 1120.0000065 magnetization augmentation part 70.0742805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1829 1.1829 free energy = -0.135076311114E+04 energy without entropy= -0.135076311114E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5644643E-03 (-0.1791286E-03) number of electron 1120.0000065 magnetization augmentation part 70.0763139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 1.0982 1.7777 free energy = -0.135076254668E+04 energy without entropy= -0.135076254668E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8994514E-04 (-0.6930164E-04) number of electron 1120.0000065 magnetization augmentation part 70.0771442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 2.0819 1.0142 1.0142 free energy = -0.135076245673E+04 energy without entropy= -0.135076245673E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.9964657E-05 (-0.1017893E-04) number of electron 1120.0000065 magnetization augmentation part 70.0765692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3922 2.4408 0.8842 1.1218 1.1218 free energy = -0.135076244677E+04 energy without entropy= -0.135076244677E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.2931309E-05 (-0.1587289E-05) number of electron 1120.0000065 magnetization augmentation part 70.0765692 magnetization free energy = -0.135076244384E+04 energy without entropy= -0.135076244384E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4374 2 -42.8077 3 -43.4374 4 -42.8327 5 -42.9519 6 -42.9707 7 -42.7534 8 -42.8077 9 -42.6097 10 -42.8327 11 -42.9519 12 -43.0251 13 -42.9707 14 -42.7534 15 -42.6097 16 -43.0251 17 -98.0821 18 -98.9013 19 -98.7934 20 -98.1169 21 -98.0821 22 -98.6546 23 -98.8716 24 -98.9013 25 -98.7934 26 -98.1169 27 -98.9315 28 -98.6546 29 -98.8716 30 -98.5869 31 -98.9315 32 -98.5869 33 -77.6926 34 -77.8981 35 -77.9131 36 -77.2332 37 -78.8744 38 -77.6926 39 -78.2033 40 -78.5112 41 -78.3824 42 -78.5179 43 -77.6342 44 -78.4312 45 -78.4627 46 -77.4591 47 -78.5365 48 -78.0862 49 -77.9569 50 -77.8981 51 -78.3981 52 -78.4730 53 -77.9131 54 -78.3296 55 -78.6278 56 -78.4581 57 -78.3798 58 -77.7821 59 -77.2332 60 -77.9779 61 -78.2063 62 -78.6740 63 -78.6843 64 -78.9252 65 -78.5859 66 -78.6508 67 -78.4858 68 -77.9647 69 -78.8744 70 -78.8642 71 -79.3043 72 -78.6408 73 -78.7522 74 -78.8759 75 -78.1587 76 -78.2033 77 -78.5112 78 -78.1753 79 -78.3824 80 -78.5179 81 -77.6342 82 -78.5397 83 -78.4312 84 -78.4627 85 -77.4591 86 -78.4639 87 -78.5365 88 -78.0862 89 -77.9569 90 -78.5617 91 -78.3981 92 -78.4730 93 -78.1801 94 -78.3296 95 -78.6278 96 -78.3262 97 -78.4581 98 -78.3798 99 -77.7821 100 -78.3991 101 -77.9779 102 -78.2063 103 -77.9293 104 -78.6740 105 -78.8778 106 -78.4704 107 -78.5915 108 -78.6843 109 -78.9252 110 -78.5859 111 -78.7177 112 -78.6508 113 -78.4858 114 -77.9647 115 -78.9100 116 -78.8642 117 -79.3043 118 -79.1446 119 -78.6408 120 -78.7522 121 -78.8759 122 -78.6688 123 -78.1587 124 -78.6540 125 -78.1753 126 -78.5397 127 -78.4639 128 -78.5617 129 -78.1801 130 -78.3262 131 -78.3991 132 -77.9293 133 -78.8778 134 -78.4704 135 -78.5915 136 -78.7177 137 -78.9100 138 -79.1446 139 -78.6688 140 -78.6540 141 -42.6186 142 -42.1887 143 -41.9370 144 -42.3435 145 -41.9536 146 -42.1639 147 -41.3904 148 -41.7086 149 -42.4169 150 -42.3567 151 -41.9393 152 -41.9793 153 -41.7285 154 -42.4143 155 -41.8118 156 -41.1360 157 -42.6186 158 -42.1639 159 -42.5668 160 -42.1887 161 -42.1541 162 -42.6525 163 -41.6819 164 -42.1936 165 -42.8351 166 -42.1670 167 -42.1853 168 -41.7982 169 -41.6399 170 -42.2450 171 -41.9370 172 -42.6465 173 -42.3435 174 -42.3617 175 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-------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 314151.14603317539.96099************ 930.95228 1907.58459 931.91444 Hartree332820.58080335179.47173************ 722.45895 1549.06232 685.40918 E(xc) -5018.68571 -5013.61557 -5021.32912 1.25356 1.55878 1.17450 Local ************************637115.82495 -1586.64156 -3411.26713 -1615.90947 n-local -1366.74117 -1361.67953 -1379.86662 -0.84028 8.11115 -1.54980 augment 321.56774 313.64331 329.32973 -3.70401 -1.88890 0.85658 Kinetic 20515.34493 20331.13188 20610.96741 -57.47895 -53.81006 -0.78244 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.99807 -23.11663 -20.97101 0.60513 0.86663 0.94360 ------------------------------------------------------------------------------------- Total -0.00653 -12.89267 -4.21658 6.60512 0.21738 2.05658 in kB -0.00153 -3.01705 -0.98673 1.54568 0.05087 0.48127 external pressure = -1.34 kB Pullay stress = 0.00 kB VOLUME 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0.021262 0.005939 4.48447 17.88277 17.61747 -0.064898 0.028399 0.014091 1.88509 24.07592 16.70182 0.020720 0.062413 -0.014050 6.82043 23.83177 16.82904 -0.044507 -0.003402 -0.060404 -0.62137 23.24371 17.79882 0.012695 0.003006 -0.007568 6.93367 22.36147 18.77390 -0.000573 0.006337 -0.012976 4.22066 0.09350 14.78927 0.029463 -0.007126 0.049308 4.09906 24.79231 16.01591 0.012599 0.002481 0.010912 7.47251 24.70559 19.00909 -0.003237 -0.026874 -0.030431 4.65477 0.92542 17.00400 0.015576 -0.009740 0.005729 6.74151 0.67659 13.30977 0.014715 0.076187 0.017294 6.38220 7.31715 18.84029 0.028063 -0.031160 0.000320 0.56575 7.93068 19.67084 0.027564 0.064548 -0.003876 1.01806 1.45535 17.45433 -0.016881 0.009982 -0.028853 4.41405 22.51808 17.87264 -0.040540 0.015092 -0.030356 -0.67592 24.42645 15.05297 -0.012391 0.036062 0.010485 7.72818 1.11158 17.36452 -0.008611 -0.030532 0.009427 5.53903 5.14981 17.61747 -0.064898 0.028399 0.014091 7.67043 13.12692 10.59882 -0.015200 0.021711 0.009870 6.09860 12.94945 10.68545 -0.011986 -0.014962 0.005796 1.62078 11.60999 11.63427 0.010474 -0.019924 -0.030855 1.32331 11.71840 13.16445 0.008542 0.010286 -0.014920 7.01428 7.16991 11.23501 0.001593 -0.002200 0.017409 0.78921 18.21995 14.12104 -0.012218 -0.014226 -0.021890 7.04863 0.45702 20.45418 0.064024 0.023908 0.015601 7.72653 8.46366 11.81763 0.004112 0.005840 0.009302 0.00272 16.92819 13.64029 -0.001422 -0.020547 0.001192 7.53972 1.95242 20.90319 -0.018217 0.033075 0.007252 2.67958 7.81732 16.53369 -0.009915 -0.005185 0.003513 5.09620 17.60092 8.85441 -0.043829 0.059783 0.013553 2.52452 5.51094 19.71872 0.043296 -0.023869 -0.063808 1.43829 8.07626 17.43577 0.018081 0.015590 -0.000994 6.52180 17.27081 8.32661 -0.042647 -0.000703 0.011079 1.36407 5.31531 20.70730 0.080967 0.095416 -0.050879 8.72499 0.39396 10.59882 -0.015200 0.021711 0.009870 7.49099 10.70670 13.39270 -0.007163 0.014671 0.015669 -0.84819 15.03241 11.25496 -0.059321 0.055630 -0.002852 7.15316 0.21649 10.68545 -0.011986 -0.014962 0.005796 5.96633 10.88889 13.57086 0.024716 -0.003155 0.011299 0.03508 14.20470 12.30679 -0.012876 0.036647 0.033087 1.06715 8.52630 11.77311 0.001409 0.009596 -0.010654 6.69565 17.09504 13.83137 -0.007365 -0.019302 0.028294 0.52520 1.12735 21.15835 0.009191 -0.004768 0.008039 1.27080 8.38639 13.31091 -0.003653 -0.008292 0.001058 6.35676 16.97874 12.30468 0.014081 0.010156 0.023496 0.86443 2.54850 20.60084 -0.000143 0.016822 -0.007894 2.25565 8.22349 9.12030 -0.015927 -0.025397 -0.023906 3.01210 7.16708 8.22866 -0.020126 0.002188 -0.012639 0.56623 24.34294 11.63427 0.010474 -0.019924 -0.030855 5.79589 14.29758 13.70448 -0.010138 -0.082705 -0.020369 0.26875 24.45135 13.16445 0.008542 0.010286 -0.014920 6.27325 12.79719 13.80932 -0.000195 -0.017679 0.004860 5.01443 19.18542 18.43207 0.004098 -0.000099 0.003605 -0.02612 21.51518 19.61242 -0.026025 -0.050018 0.019085 4.74299 20.75484 18.48615 -0.010235 0.023271 0.004874 0.16497 19.91311 19.97141 0.014923 -0.001362 -0.013739 5.95972 19.90287 11.23501 0.001593 -0.002200 0.017409 1.84377 5.48700 14.12104 -0.012218 -0.014226 -0.021890 5.99407 13.18998 20.45418 0.064024 0.023908 0.015601 0.58045 14.94399 17.72492 0.006608 0.004529 0.001110 6.67197 21.19661 11.81763 0.004112 0.005840 0.009302 1.05727 4.19524 13.64029 -0.001422 -0.020547 0.001192 6.48516 14.68538 20.90319 -0.018217 0.033075 0.007252 -0.23005 14.33488 16.49293 0.007487 -0.021446 0.045734 1.62502 20.55027 16.53369 -0.009915 -0.005185 0.003513 6.15076 4.86796 8.85441 -0.043829 0.059783 0.013553 1.46996 18.24390 19.71872 0.043296 -0.023869 -0.063808 4.81379 10.41288 18.27029 -0.002194 -0.012365 0.007427 0.38373 20.80921 17.43577 0.018081 0.015590 -0.000994 7.57636 4.53785 8.32661 -0.042647 -0.000703 0.011079 0.30951 18.04826 20.70730 0.080967 0.095416 -0.050879 6.26764 9.88713 18.45102 0.036367 0.001717 0.035487 6.43643 23.43965 13.39270 -0.007163 0.014671 0.015669 0.20637 2.29945 11.25496 -0.059321 0.055630 -0.002852 -0.52841 11.59523 15.43336 0.036934 0.006903 -0.030690 4.91177 23.62185 13.57086 0.024716 -0.003155 0.011299 1.08964 1.47175 12.30679 -0.012876 0.036647 0.033087 0.57001 12.65586 15.04923 0.017375 -0.032811 -0.007310 0.01259 21.25926 11.77311 0.001409 0.009596 -0.010654 7.75021 4.36209 13.83137 -0.007365 -0.019302 0.028294 -0.52936 13.86031 21.15835 0.009191 -0.004768 0.008039 6.56054 14.60474 16.74245 0.003024 0.009187 -0.012091 0.21624 21.11934 13.31091 -0.003653 -0.008292 0.001058 7.41132 4.24579 12.30468 0.014081 0.010156 0.023496 -0.19013 15.28145 20.60084 -0.000143 0.016822 -0.007894 6.18054 13.08735 16.95580 0.012619 0.007022 0.017399 1.20109 20.95645 9.12030 -0.015927 -0.025397 -0.023906 5.03894 17.52132 16.88291 0.027694 -0.017490 -0.031115 1.95754 19.90004 8.22866 -0.020126 0.002188 -0.012639 3.59341 18.04508 17.22671 0.047602 -0.018432 0.025248 6.85045 1.56462 13.70448 -0.010138 -0.082705 -0.020369 7.32781 0.06424 13.80932 -0.000195 -0.017679 0.004860 6.06899 6.45247 18.43207 0.004098 -0.000099 0.003605 1.02843 8.78222 19.61242 -0.026025 -0.050018 0.019085 5.79755 8.02189 18.48615 -0.010235 0.023271 0.004874 1.21953 7.18016 19.97141 0.014923 -0.001362 -0.013739 1.63501 2.21103 17.72492 0.006608 0.004529 0.001110 0.82451 1.60192 16.49293 0.007487 -0.021446 0.045734 3.75923 23.14583 18.27029 -0.002194 -0.012365 0.007427 5.21308 22.62009 18.45102 0.036367 0.001717 0.035487 -1.58297 24.32818 15.43336 0.036934 0.006903 -0.030690 -0.48454 25.38882 15.04923 0.017375 -0.032811 -0.007310 7.61509 1.87178 16.74245 0.003024 0.009187 -0.012091 7.23510 0.35439 16.95580 0.012619 0.007022 0.017399 6.09350 4.78836 16.88291 0.027694 -0.017490 -0.031115 4.64797 5.31212 17.22671 0.047602 -0.018432 0.025248 8.94121 7.90984 9.17165 0.009098 -0.008126 -0.001230 4.76277 9.90664 10.32172 -0.014538 0.002904 -0.010060 5.82957 6.67031 14.08323 -0.005628 -0.005849 -0.005023 1.93356 18.95077 11.27306 -0.000409 0.001967 -0.019595 5.72983 2.57000 18.87437 -0.004306 0.001290 -0.000444 7.88665 20.64280 9.17165 0.009098 -0.008126 -0.001230 -0.80288 17.44277 16.67114 -0.001329 0.007490 0.002167 3.70821 22.63959 10.32172 -0.014538 0.002904 -0.010060 2.79163 15.67238 15.33061 -0.003256 0.011534 0.000564 4.77501 19.40327 14.08323 -0.005628 -0.005849 -0.005023 2.98812 6.21781 11.27306 -0.000409 0.001967 -0.019595 4.67527 15.30296 18.87437 -0.004306 0.001290 -0.000444 1.79021 12.70385 18.98551 -0.001152 0.003326 0.001504 0.25168 4.70982 16.67114 -0.001329 0.007490 0.002167 3.84619 2.93943 15.33061 -0.003256 0.011534 0.000564 0.73565 25.43681 18.98551 -0.001152 0.003326 0.001504 1.62899 9.79571 10.33495 -0.008304 -0.005074 0.001236 7.74454 10.36881 11.22175 -0.010908 -0.008415 0.005703 3.11806 5.99736 15.61826 -0.010799 0.000517 0.003942 4.70462 19.65315 9.62937 -0.015550 -0.001020 0.011161 2.80930 3.58743 18.36131 0.002130 0.009707 -0.002155 0.57443 22.52866 10.33495 -0.008304 -0.005074 0.001236 5.96773 16.20982 15.51733 0.000771 -0.003312 -0.004302 6.68998 23.10177 11.22175 -0.010908 -0.008415 0.005703 -0.15975 14.91806 14.47275 -0.005923 0.000664 0.008553 2.06350 18.73032 15.61826 -0.010799 0.000517 0.003942 5.75918 6.92020 9.62937 -0.015550 -0.001020 0.011161 1.75475 16.32038 18.36131 0.002130 0.009707 -0.002155 4.52307 12.00681 19.93021 0.010351 0.011474 0.020482 7.02229 3.47686 15.51733 0.000771 -0.003312 -0.004302 0.89480 2.18511 14.47275 -0.005923 0.000664 0.008553 3.46851 24.73977 19.93021 0.010351 0.011474 0.020482 ----------------------------------------------------------------------------------- total drift: 0.052509 -0.004087 0.041202 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6625525481 eV energy without entropy= -1371.6625525481 energy(sigma->0) = -1371.66255255 d Force = 0.1129656E-02[-0.621E-02, 0.847E-02] d Energy = 0.1140233E-02-0.106E-04 d Force = 0.6685220E+01[ 0.667E+01, 0.670E+01] d Ewald = 0.6685212E+01 0.807E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.001140 1 .order -0.001130 -0.008473 0.006213 (g-gl).g = 0.847E-02 g.g = 0.847E-02 gl.gl = 0.000E+00 g(Force) = 0.847E-02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.57692 (harmonic = 0.57692) maximal distance =0.00139297 next E = -1371.663856 (d E = -0.00244) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.7231350E-04 (-0.2660241E-01) number of electron 1120.0000065 magnetization augmentation part 70.0737605 magnetization free energy = -0.135076251908E+04 energy without entropy= -0.135076251908E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5413205E-03 (-0.7299065E-03) number of electron 1120.0000065 magnetization augmentation part 70.0753923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 1.1741 free energy = -0.135076306040E+04 energy without entropy= -0.135076306040E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.9486327E-04 (-0.3179671E-04) number of electron 1120.0000065 magnetization augmentation part 70.0743688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 1.1104 1.7301 free energy = -0.135076296554E+04 energy without entropy= -0.135076296554E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8614617E-05 (-0.1215606E-04) number of electron 1120.0000065 magnetization augmentation part 70.0740285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3185 2.0931 0.9312 0.9312 free energy = -0.135076295692E+04 energy without entropy= -0.135076295692E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.6698974E-06 (-0.1034023E-05) number of electron 1120.0000065 magnetization augmentation part 70.0740285 magnetization free energy = -0.135076295759E+04 energy without entropy= -0.135076295759E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4349 2 -42.8062 3 -43.4349 4 -42.8332 5 -42.9503 6 -42.9727 7 -42.7499 8 -42.8062 9 -42.6123 10 -42.8332 11 -42.9503 12 -43.0224 13 -42.9727 14 -42.7499 15 -42.6123 16 -43.0224 17 -98.0875 18 -98.8995 19 -98.7948 20 -98.1198 21 -98.0875 22 -98.6571 23 -98.8689 24 -98.8995 25 -98.7948 26 -98.1198 27 -98.9339 28 -98.6571 29 -98.8689 30 -98.5827 31 -98.9339 32 -98.5827 33 -77.6921 34 -77.9017 35 -77.9145 36 -77.2385 37 -78.8749 38 -77.6921 39 -78.2068 40 -78.5169 41 -78.3814 42 -78.5179 43 -77.6343 44 -78.4257 45 -78.4594 46 -77.4550 47 -78.5438 48 -78.0910 49 -77.9580 50 -77.9017 51 -78.3938 52 -78.4614 53 -77.9145 54 -78.3324 55 -78.6306 56 -78.4521 57 -78.3806 58 -77.7902 59 -77.2385 60 -77.9781 61 -78.1990 62 -78.6723 63 -78.6835 64 -78.9241 65 -78.5879 66 -78.6531 67 -78.4841 68 -77.9687 69 -78.8749 70 -78.8623 71 -79.3032 72 -78.6385 73 -78.7525 74 -78.8795 75 -78.1589 76 -78.2068 77 -78.5169 78 -78.1788 79 -78.3814 80 -78.5179 81 -77.6343 82 -78.5324 83 -78.4257 84 -78.4594 85 -77.4550 86 -78.4655 87 -78.5438 88 -78.0910 89 -77.9580 90 -78.5663 91 -78.3938 92 -78.4614 93 -78.1811 94 -78.3324 95 -78.6306 96 -78.3171 97 -78.4521 98 -78.3806 99 -77.7902 100 -78.4069 101 -77.9781 102 -78.1990 103 -77.9237 104 -78.6723 105 -78.8759 106 -78.4710 107 -78.5915 108 -78.6835 109 -78.9241 110 -78.5879 111 -78.7167 112 -78.6531 113 -78.4841 114 -77.9687 115 -78.9102 116 -78.8623 117 -79.3032 118 -79.1426 119 -78.6385 120 -78.7525 121 -78.8795 122 -78.6653 123 -78.1589 124 -78.6525 125 -78.1788 126 -78.5324 127 -78.4655 128 -78.5663 129 -78.1811 130 -78.3171 131 -78.4069 132 -77.9237 133 -78.8759 134 -78.4710 135 -78.5915 136 -78.7167 137 -78.9102 138 -79.1426 139 -78.6653 140 -78.6525 141 -42.6230 142 -42.1860 143 -41.9326 144 -42.3436 145 -41.9547 146 -42.1663 147 -41.4023 148 -41.7061 149 -42.4145 150 -42.3492 151 -41.9420 152 -41.9691 153 -41.7207 154 -42.4191 155 -41.8134 156 -41.1591 157 -42.6230 158 -42.1675 159 -42.5584 160 -42.1860 161 -42.1549 162 -42.6488 163 -41.6748 164 -42.1897 165 -42.8362 166 -42.1681 167 -42.1901 168 -41.7980 169 -41.6444 170 -42.2469 171 -41.9326 172 -42.6557 173 -42.3436 174 -42.3599 175 -41.4747 176 -42.7141 177 -42.1611 178 -40.8923 179 -41.9547 180 -42.1663 181 -41.4023 182 -41.7796 183 -41.7061 184 -42.4145 185 -42.3492 186 -42.2701 187 -41.9420 188 -41.9691 189 -41.7207 190 -42.1178 191 -42.4191 192 -41.8134 193 -41.1591 194 -42.3322 195 -42.1675 196 -42.5584 197 -42.5440 198 -42.1549 199 -42.6488 200 -42.7375 201 -41.6748 202 -42.1897 203 -42.8362 204 -42.1911 205 -42.1681 206 -42.1901 207 -41.7980 208 -41.9583 209 -41.6444 210 -42.2186 211 -42.2469 212 -42.2113 213 -42.6557 214 -42.3599 215 -41.4747 216 -42.7141 217 -42.1611 218 -40.8923 219 -41.7796 220 -42.2701 221 -42.1178 222 -42.3322 223 -42.5440 224 -42.7375 225 -42.1911 226 -41.9583 227 -42.2186 228 -42.2113 229 -39.3520 230 -38.6297 231 -38.8533 232 -38.7429 233 -38.7674 234 -39.3520 235 -39.1026 236 -38.6297 237 -38.8083 238 -38.8533 239 -38.7429 240 -38.7674 241 -38.7902 242 -39.1026 243 -38.8083 244 -38.7902 245 -96.6032 246 -96.4603 247 -97.0909 248 -96.7731 249 -96.6968 250 -96.6032 251 -97.4074 252 -96.4603 253 -97.2187 254 -97.0909 255 -96.7731 256 -96.6968 257 -96.1481 258 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13.16450 0.006657 0.009229 -0.009499 7.01443 7.17013 11.23481 -0.002327 -0.005760 0.014096 0.78908 18.22004 14.12108 -0.004192 -0.009980 -0.013239 7.04865 0.45742 20.45378 0.036961 0.005620 0.017579 7.72640 8.46379 11.81733 0.004929 0.000533 0.011545 0.00265 16.92835 13.64030 0.000515 -0.014835 0.000416 7.53992 1.95301 20.90368 -0.014493 0.006545 -0.006052 2.67974 7.81765 16.53371 -0.009298 -0.009622 0.001835 5.09582 17.60087 8.85480 -0.017268 0.035308 -0.000458 2.52470 5.51052 19.71858 0.020992 -0.004803 -0.033442 1.43819 8.07618 17.43564 0.012328 0.010709 0.002579 6.52245 17.27039 8.32639 -0.038013 0.008294 0.010803 1.36480 5.31577 20.70728 0.031982 0.046104 -0.029242 8.72447 0.39380 10.59842 0.002069 0.015838 0.013797 7.49061 10.70662 13.39287 0.003592 0.010006 0.005405 -0.84820 15.03220 11.25507 -0.034009 0.036533 -0.004064 7.15307 0.21636 10.68554 -0.005086 -0.005823 0.001227 5.96628 10.88903 13.57088 0.015166 -0.004688 0.005894 0.03522 14.20394 12.30655 -0.010498 0.037083 0.023993 1.06724 8.52666 11.77279 -0.001370 -0.001908 0.000388 6.69574 17.09516 13.83146 -0.006102 -0.013408 0.014140 0.52487 1.12756 21.15837 0.012159 -0.007217 0.004139 1.27078 8.38644 13.31049 -0.001847 -0.005994 0.009348 6.35686 16.97895 12.30465 0.006050 0.001430 0.014026 0.86431 2.54832 20.60126 0.002318 0.013186 -0.013295 2.25593 8.22327 9.12056 -0.015093 -0.010085 -0.019292 3.01226 7.16706 8.22909 -0.014910 0.001820 -0.016267 0.56587 24.34291 11.63442 0.013358 -0.010983 -0.021101 5.79581 14.29756 13.70403 -0.004174 -0.047338 -0.002395 0.26866 24.45119 13.16450 0.006657 0.009229 -0.009499 6.27335 12.79729 13.80920 -0.002365 -0.012218 0.005036 5.01431 19.18576 18.43196 0.004905 -0.006895 0.004284 -0.02641 21.51498 19.61207 -0.009124 -0.024678 0.018525 4.74270 20.75470 18.48570 -0.000024 0.016291 0.012256 0.16480 19.91282 19.97178 0.012188 0.005191 -0.015523 5.95987 19.90308 11.23481 -0.002327 -0.005760 0.014096 1.84364 5.48709 14.12108 -0.004192 -0.009980 -0.013239 5.99409 13.19038 20.45378 0.036961 0.005620 0.017579 0.58038 14.94402 17.72514 0.005262 0.002057 -0.003740 6.67184 21.19674 11.81733 0.004929 0.000533 0.011545 1.05721 4.19540 13.64030 0.000515 -0.014835 0.000416 6.48536 14.68596 20.90368 -0.014493 0.006545 -0.006052 -0.23009 14.33516 16.49280 0.005262 -0.018231 0.029396 1.62519 20.55060 16.53371 -0.009298 -0.009622 0.001835 6.15038 4.86791 8.85480 -0.017268 0.035308 -0.000458 1.47014 18.24348 19.71858 0.020992 -0.004803 -0.033442 4.81409 10.41303 18.27009 -0.007655 -0.010159 0.008601 0.38364 20.80913 17.43564 0.012328 0.010709 0.002579 7.57701 4.53743 8.32639 -0.038013 0.008294 0.010803 0.31024 18.04872 20.70728 0.031982 0.046104 -0.029242 6.26781 9.88735 18.45102 0.017738 -0.003560 0.020716 6.43606 23.43957 13.39287 0.003592 0.010006 0.005405 0.20635 2.29924 11.25507 -0.034009 0.036533 -0.004064 -0.52838 11.59518 15.43362 0.020499 0.004822 -0.022843 4.91172 23.62198 13.57088 0.015166 -0.004688 0.005894 1.08978 1.47098 12.30655 -0.010498 0.037083 0.023993 0.56950 12.65560 15.04941 0.020619 -0.013728 -0.007856 0.01268 21.25961 11.77279 -0.001370 -0.001908 0.000388 7.75030 4.36221 13.83146 -0.006102 -0.013408 0.014140 -0.52969 13.86052 21.15837 0.012159 -0.007217 0.004139 6.56044 14.60511 16.74236 0.003682 -0.002618 -0.004783 0.21622 21.11940 13.31049 -0.001847 -0.005994 0.009348 7.41142 4.24600 12.30465 0.006050 0.001430 0.014026 -0.19024 15.28127 20.60126 0.002318 0.013186 -0.013295 6.18045 13.08735 16.95561 0.009325 0.004074 0.014104 1.20137 20.95622 9.12056 -0.015093 -0.010085 -0.019292 5.03916 17.52127 16.88272 0.011335 -0.008733 -0.013525 1.95770 19.90001 8.22909 -0.014910 0.001820 -0.016267 3.59350 18.04530 17.22677 0.025394 -0.015329 0.013585 6.85037 1.56460 13.70403 -0.004174 -0.047338 -0.002395 7.32791 0.06433 13.80920 -0.002365 -0.012218 0.005036 6.06887 6.45280 18.43196 0.004905 -0.006895 0.004284 1.02815 8.78202 19.61207 -0.009124 -0.024678 0.018525 5.79726 8.02175 18.48570 -0.000024 0.016291 0.012256 1.21936 7.17986 19.97178 0.012188 0.005191 -0.015523 1.63494 2.21107 17.72514 0.005262 0.002057 -0.003740 0.82446 1.60220 16.49280 0.005262 -0.018231 0.029396 3.75953 23.14598 18.27009 -0.007655 -0.010159 0.008601 5.21325 22.62031 18.45102 0.017738 -0.003560 0.020716 -1.58294 24.32814 15.43362 0.020499 0.004822 -0.022843 -0.48506 25.38856 15.04941 0.020619 -0.013728 -0.007856 7.61500 1.87216 16.74236 0.003682 -0.002618 -0.004783 7.23501 0.35440 16.95561 0.009325 0.004074 0.014104 6.09372 4.78831 16.88272 0.011335 -0.008733 -0.013525 4.64806 5.31235 17.22677 0.025394 -0.015329 0.013585 8.94100 7.90997 9.17166 0.009689 -0.007406 -0.001200 4.76307 9.90660 10.32188 -0.014932 0.002297 -0.009502 5.82965 6.67047 14.08336 -0.004869 -0.006403 -0.005635 1.93358 18.95075 11.27346 -0.000539 0.001831 -0.019683 5.72999 2.57001 18.87446 -0.005338 0.000581 -0.001791 7.88644 20.64293 9.17166 0.009689 -0.007406 -0.001200 -0.80289 17.44263 16.67122 -0.000598 0.007529 -0.000566 3.70851 22.63956 10.32188 -0.014932 0.002297 -0.009502 2.79167 15.67213 15.33072 -0.003037 0.012136 -0.001801 4.77509 19.40342 14.08336 -0.004869 -0.006403 -0.005635 2.98814 6.21779 11.27346 -0.000539 0.001831 -0.019683 4.67543 15.30297 18.87446 -0.005338 0.000581 -0.001791 1.79013 12.70376 18.98555 0.000801 0.003708 0.000228 0.25167 4.70967 16.67122 -0.000598 0.007529 -0.000566 3.84623 2.93917 15.33072 -0.003037 0.012136 -0.001801 0.73557 25.43671 18.98555 0.000801 0.003708 0.000228 1.62921 9.79576 10.33486 -0.009469 -0.004098 0.003265 7.74476 10.36902 11.22169 -0.011167 -0.009242 0.005193 3.11833 5.99728 15.61811 -0.011454 0.001699 0.004644 4.70502 19.65324 9.62919 -0.017089 -0.002653 0.010241 2.80929 3.58718 18.36126 0.001931 0.010612 -0.001217 0.57465 22.52872 10.33486 -0.009469 -0.004098 0.003265 5.96765 16.20976 15.51739 0.001697 -0.001160 -0.004240 6.69020 23.10197 11.22169 -0.011167 -0.009242 0.005193 -0.15958 14.91797 14.47267 -0.006519 0.002187 0.006208 2.06377 18.73023 15.61811 -0.011454 0.001699 0.004644 5.75958 6.92029 9.62919 -0.017089 -0.002653 0.010241 1.75473 16.32013 18.36126 0.001931 0.010612 -0.001217 4.52294 12.00667 19.92984 0.008777 0.009261 0.019606 7.02221 3.47681 15.51739 0.001697 -0.001160 -0.004240 0.89497 2.18502 14.47267 -0.006519 0.002187 0.006208 3.46838 24.73962 19.92984 0.008777 0.009261 0.019606 ----------------------------------------------------------------------------------- total drift: 0.062904 -0.002741 0.039077 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6638634795 eV energy without entropy= -1371.6638634795 energy(sigma->0) = -1371.66386348 d Force = 0.1312210E-02[-0.435E-05, 0.263E-02] d Energy = 0.1310931E-02 0.128E-05 d Force =-0.2823732E+01[-0.283E+01,-0.282E+01] d Ewald =-0.2823732E+01-0.251E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.3398059E-02 (-0.4392272E-01) number of electron 1120.0000063 magnetization augmentation part 70.0761940 magnetization free energy = -0.135076635498E+04 energy without entropy= -0.135076635498E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8822263E-03 (-0.1044963E-02) number of electron 1120.0000063 magnetization augmentation part 70.0755862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0200 1.0200 free energy = -0.135076723721E+04 energy without entropy= -0.135076723721E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.8028001E-04 (-0.3032066E-04) number of electron 1120.0000063 magnetization augmentation part 70.0757943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 1.1034 1.5777 free energy = -0.135076715693E+04 energy without entropy= -0.135076715693E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1877318E-04 (-0.1547628E-04) number of electron 1120.0000063 magnetization augmentation part 70.0761066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 2.0102 0.9782 0.9782 free energy = -0.135076713816E+04 energy without entropy= -0.135076713816E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1582288E-05 (-0.2010475E-05) number of electron 1120.0000063 magnetization augmentation part 70.0761066 magnetization free energy = -0.135076713657E+04 energy without entropy= -0.135076713657E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4367 2 -42.8059 3 -43.4367 4 -42.8359 5 -42.9522 6 -42.9748 7 -42.7513 8 -42.8059 9 -42.6130 10 -42.8359 11 -42.9522 12 -43.0184 13 -42.9748 14 -42.7513 15 -42.6130 16 -43.0184 17 -98.0854 18 -98.8998 19 -98.7942 20 -98.1179 21 -98.0854 22 -98.6551 23 -98.8703 24 -98.8998 25 -98.7942 26 -98.1179 27 -98.9314 28 -98.6551 29 -98.8703 30 -98.5839 31 -98.9314 32 -98.5839 33 -77.6913 34 -77.9017 35 -77.9131 36 -77.2397 37 -78.8730 38 -77.6913 39 -78.2065 40 -78.5247 41 -78.3811 42 -78.5193 43 -77.6334 44 -78.4224 45 -78.4554 46 -77.4495 47 -78.5488 48 -78.0927 49 -77.9598 50 -77.9017 51 -78.3933 52 -78.4598 53 -77.9131 54 -78.3343 55 -78.6323 56 -78.4503 57 -78.3815 58 -77.7914 59 -77.2397 60 -77.9747 61 -78.1967 62 -78.6725 63 -78.6827 64 -78.9236 65 -78.5861 66 -78.6524 67 -78.4882 68 -77.9677 69 -78.8730 70 -78.8619 71 -79.2989 72 -78.6397 73 -78.7507 74 -78.8758 75 -78.1606 76 -78.2065 77 -78.5247 78 -78.1824 79 -78.3811 80 -78.5193 81 -77.6334 82 -78.5235 83 -78.4224 84 -78.4554 85 -77.4495 86 -78.4630 87 -78.5488 88 -78.0927 89 -77.9598 90 -78.5676 91 -78.3933 92 -78.4598 93 -78.1812 94 -78.3343 95 -78.6323 96 -78.3144 97 -78.4503 98 -78.3815 99 -77.7914 100 -78.4089 101 -77.9747 102 -78.1967 103 -77.9235 104 -78.6725 105 -78.8759 106 -78.4713 107 -78.5934 108 -78.6827 109 -78.9236 110 -78.5861 111 -78.7205 112 -78.6524 113 -78.4882 114 -77.9677 115 -78.9073 116 -78.8619 117 -79.2989 118 -79.1445 119 -78.6397 120 -78.7507 121 -78.8758 122 -78.6677 123 -78.1606 124 -78.6535 125 -78.1824 126 -78.5235 127 -78.4630 128 -78.5676 129 -78.1812 130 -78.3144 131 -78.4089 132 -77.9235 133 -78.8759 134 -78.4713 135 -78.5934 136 -78.7205 137 -78.9073 138 -79.1445 139 -78.6677 140 -78.6535 141 -42.6238 142 -42.1820 143 -41.9304 144 -42.3450 145 -41.9545 146 -42.1669 147 -41.4022 148 -41.7047 149 -42.4121 150 -42.3428 151 -41.9404 152 -41.9691 153 -41.7112 154 -42.4193 155 -41.8219 156 -41.1611 157 -42.6238 158 -42.1663 159 -42.5514 160 -42.1820 161 -42.1540 162 -42.6464 163 -41.6767 164 -42.1858 165 -42.8323 166 -42.1702 167 -42.1915 168 -41.7961 169 -41.6464 170 -42.2478 171 -41.9304 172 -42.6614 173 -42.3450 174 -42.3548 175 -41.4754 176 -42.7219 177 -42.1598 178 -40.8932 179 -41.9545 180 -42.1669 181 -41.4022 182 -41.7818 183 -41.7047 184 -42.4121 185 -42.3428 186 -42.2767 187 -41.9404 188 -41.9691 189 -41.7112 190 -42.1182 191 -42.4193 192 -41.8219 193 -41.1611 194 -42.3274 195 -42.1663 196 -42.5514 197 -42.5458 198 -42.1540 199 -42.6464 200 -42.7396 201 -41.6767 202 -42.1858 203 -42.8323 204 -42.1930 205 -42.1702 206 -42.1915 207 -41.7961 208 -41.9624 209 -41.6464 210 -42.2167 211 -42.2478 212 -42.2167 213 -42.6614 214 -42.3548 215 -41.4754 216 -42.7219 217 -42.1598 218 -40.8932 219 -41.7818 220 -42.2767 221 -42.1182 222 -42.3274 223 -42.5458 224 -42.7396 225 -42.1930 226 -41.9624 227 -42.2167 228 -42.2167 229 -39.3532 230 -38.6302 231 -38.8516 232 -38.7432 233 -38.7668 234 -39.3532 235 -39.1039 236 -38.6302 237 -38.8081 238 -38.8516 239 -38.7432 240 -38.7668 241 -38.7896 242 -39.1039 243 -38.8081 244 -38.7896 245 -96.6046 246 -96.4596 247 -97.0905 248 -96.7742 249 -96.6976 250 -96.6046 251 -97.4076 252 -96.4596 253 -97.2188 254 -97.0905 255 -96.7742 256 -96.6976 257 -96.1463 258 -97.4076 259 -97.2188 260 -96.1463 E-fermi : -3.4183 XC(G=0): -4.1897 alpha+bet : -3.4415 Fermi energy: -3.4182613142 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0551 2.00000 2 -32.0551 2.00000 3 -31.8219 2.00000 4 -31.8219 2.00000 5 -31.5803 2.00000 6 -31.5803 2.00000 7 -31.5434 2.00000 8 -31.5434 2.00000 9 -31.5220 2.00000 10 -31.5220 2.00000 11 -31.4954 2.00000 12 -31.4954 2.00000 13 -31.4665 2.00000 14 -31.4665 2.00000 15 -31.3519 2.00000 16 -31.3519 2.00000 17 -27.3433 2.00000 18 -27.3433 2.00000 19 -27.2989 2.00000 20 -27.2989 2.00000 21 -27.2714 2.00000 22 -27.2714 2.00000 23 -27.1403 2.00000 24 -27.1403 2.00000 25 -27.0454 2.00000 26 -27.0454 2.00000 27 -26.9699 2.00000 28 -26.9699 2.00000 29 -26.4863 2.00000 30 -26.4863 2.00000 31 -26.4456 2.00000 32 -26.4456 2.00000 33 -23.9343 2.00000 34 -23.9343 2.00000 35 -23.8243 2.00000 36 -23.8243 2.00000 37 -23.7335 2.00000 38 -23.7334 2.00000 39 -23.6824 2.00000 40 -23.6816 2.00000 41 -23.6004 2.00000 42 -23.5996 2.00000 43 -23.5878 2.00000 44 -23.5872 2.00000 45 -23.5058 2.00000 46 -23.5043 2.00000 47 -23.4708 2.00000 48 -23.4700 2.00000 49 -23.4366 2.00000 50 -23.4352 2.00000 51 -23.4227 2.00000 52 -23.4178 2.00000 53 -23.4075 2.00000 54 -23.4043 2.00000 55 -23.3881 2.00000 56 -23.3879 2.00000 57 -23.3119 2.00000 58 -23.3095 2.00000 59 -23.3071 2.00000 60 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0.026094 0.001019 2.52491 5.51086 19.71809 0.004617 0.010704 -0.007779 1.43853 8.07647 17.43583 0.011745 0.011983 0.004283 6.52106 17.27098 8.32682 -0.022237 0.004571 0.003506 1.36466 5.31617 20.70674 0.025685 0.039350 -0.024833 8.72505 0.39427 10.59909 0.007852 0.010131 0.017525 7.49106 10.70689 13.39280 0.001521 0.010461 0.006467 -0.84884 15.03311 11.25488 -0.026132 0.031797 -0.001949 7.15306 0.21639 10.68547 0.006134 -0.002502 -0.001981 5.96661 10.88880 13.57097 0.017360 -0.003912 0.005124 0.03488 14.20543 12.30725 -0.012051 0.037517 0.027190 1.06712 8.52626 11.77312 -0.000327 0.000268 0.002342 6.69553 17.09479 13.83163 -0.003771 -0.009561 0.009252 0.52544 1.12721 21.15842 0.012993 0.001197 0.001267 1.27077 8.38627 13.31110 0.000071 -0.002351 0.011141 6.35687 16.97876 12.30495 0.004488 -0.000004 0.009270 0.86447 2.54875 20.60058 0.000270 0.012177 -0.006265 2.25535 8.22330 9.11993 -0.013622 -0.010460 -0.018751 3.01181 7.16712 8.22834 -0.017306 0.002500 -0.014249 0.56649 24.34273 11.63386 0.012216 -0.008307 -0.013672 5.79582 14.29668 13.70444 -0.003856 -0.023823 0.005422 0.26888 24.45153 13.16427 0.004346 0.005583 -0.008919 6.27320 12.79696 13.80942 -0.010737 -0.006077 -0.004519 5.01453 19.18528 18.43215 0.000314 -0.004933 -0.000139 -0.02629 21.51472 19.61278 0.000622 0.000143 0.015342 4.74299 20.75516 18.48639 0.001980 0.006276 0.010842 0.16521 19.91322 19.97111 0.008277 0.002565 -0.011873 5.95967 19.90275 11.23529 -0.000487 -0.002695 0.015137 1.84369 5.48681 14.12078 -0.002394 -0.009218 -0.011492 5.99477 13.19007 20.45453 0.035985 -0.001372 0.013414 0.58056 14.94403 17.72484 0.003087 0.000810 -0.000014 6.67206 21.19662 11.81786 0.002617 -0.001069 0.009409 1.05729 4.19495 13.64029 0.000728 -0.009724 -0.000762 6.48488 14.68549 20.90306 -0.002998 -0.003851 -0.012496 -0.22995 14.33452 16.49349 0.001093 -0.017509 0.017232 1.62484 20.55008 16.53372 -0.007406 -0.008206 0.001672 6.15044 4.86864 8.85439 -0.022405 0.026094 0.001019 1.47035 18.24382 19.71809 0.004617 0.010704 -0.007779 4.81363 10.41268 18.27046 -0.007615 -0.005033 0.011124 0.38397 20.80942 17.43583 0.011745 0.011983 0.004283 7.57562 4.53802 8.32682 -0.022237 0.004571 0.003506 0.31010 18.04913 20.70674 0.025685 0.039350 -0.024833 6.26798 9.88706 18.45142 0.008317 0.000329 0.012810 6.43651 23.43984 13.39280 0.001521 0.010461 0.006467 0.20572 2.30015 11.25488 -0.026132 0.031797 -0.001949 -0.52802 11.59532 15.43292 0.016484 0.006153 -0.020329 4.91206 23.62176 13.57097 0.017360 -0.003912 0.005124 1.08944 1.47247 12.30725 -0.012051 0.037517 0.027190 0.57042 12.65561 15.04907 0.019481 -0.011942 -0.006762 0.01256 21.25921 11.77312 -0.000327 0.000268 0.002342 7.75009 4.36183 13.83163 -0.003771 -0.009561 0.009252 -0.52912 13.86016 21.15842 0.012993 0.001197 0.001267 6.56061 14.60468 16.74236 0.004014 -0.001389 -0.004046 0.21621 21.11923 13.31110 0.000071 -0.002351 0.011141 7.41143 4.24581 12.30495 0.004488 -0.000004 0.009270 -0.19009 15.28171 20.60058 0.000270 0.012177 -0.006265 6.18072 13.08742 16.95607 0.001647 -0.010139 0.008658 1.20079 20.95626 9.11993 -0.013622 -0.010460 -0.018751 5.03915 17.52115 16.88266 0.008909 -0.005939 -0.006285 1.95725 19.90007 8.22834 -0.017306 0.002500 -0.014249 3.59389 18.04478 17.22697 0.009240 -0.010644 0.009485 6.85037 1.56373 13.70444 -0.003856 -0.023823 0.005422 7.32776 0.06400 13.80942 -0.010737 -0.006077 -0.004519 6.06909 6.45233 18.43215 0.000314 -0.004933 -0.000139 1.02827 8.78176 19.61278 0.000622 0.000143 0.015342 5.79755 8.02220 18.48639 0.001980 0.006276 0.010842 1.21977 7.18026 19.97111 0.008277 0.002565 -0.011873 1.63511 2.21107 17.72484 0.003087 0.000810 -0.000014 0.82461 1.60157 16.49349 0.001093 -0.017509 0.017232 3.75908 23.14564 18.27046 -0.007615 -0.005033 0.011124 5.21342 22.62001 18.45142 0.008317 0.000329 0.012810 -1.58258 24.32828 15.43292 0.016484 0.006153 -0.020329 -0.48414 25.38856 15.04907 0.019481 -0.011942 -0.006762 7.61517 1.87172 16.74236 0.004014 -0.001389 -0.004046 7.23528 0.35447 16.95607 0.001647 -0.010139 0.008658 6.09371 4.78820 16.88266 0.008909 -0.005939 -0.006285 4.64845 5.31182 17.22697 0.009240 -0.010644 0.009485 8.94140 7.90970 9.17162 0.008162 -0.006699 -0.000665 4.76248 9.90668 10.32154 -0.013448 0.001365 -0.007628 5.82948 6.67019 14.08312 -0.004403 -0.005769 -0.004388 1.93355 18.95080 11.27267 -0.000740 0.002857 -0.017541 5.72973 2.57001 18.87434 -0.004045 0.000972 0.000019 7.88684 20.64265 9.17162 0.008162 -0.006699 -0.000665 -0.80289 17.44292 16.67113 -0.000927 0.006646 -0.000245 3.70792 22.63964 10.32154 -0.013448 0.001365 -0.007628 2.79157 15.67262 15.33057 -0.002010 0.010841 -0.002229 4.77492 19.40314 14.08312 -0.004403 -0.005769 -0.004388 2.98811 6.21785 11.27267 -0.000740 0.002857 -0.017541 4.67517 15.30297 18.87434 -0.004045 0.000972 0.000019 1.79023 12.70392 18.98552 0.000939 0.003525 0.002129 0.25166 4.70997 16.67113 -0.000927 0.006646 -0.000245 3.84613 2.93967 15.33057 -0.002010 0.010841 -0.002229 0.73567 25.43688 18.98552 0.000939 0.003525 0.002129 1.62881 9.79563 10.33501 -0.008767 -0.005048 0.002495 7.74432 10.36863 11.22185 -0.010555 -0.009261 0.004681 3.11784 5.99740 15.61835 -0.011031 0.001233 0.004227 4.70429 19.65310 9.62957 -0.015180 -0.003140 0.009759 2.80934 3.58764 18.36129 0.000789 0.009603 -0.001865 0.57425 22.52858 10.33501 -0.008767 -0.005048 0.002495 5.96777 16.20980 15.51725 0.000910 -0.002046 -0.002176 6.68976 23.10159 11.22185 -0.010555 -0.009261 0.004681 -0.15988 14.91810 14.47287 -0.006280 0.001829 0.007939 2.06328 18.73035 15.61835 -0.011031 0.001233 0.004227 5.75884 6.92014 9.62957 -0.015180 -0.003140 0.009759 1.75478 16.32059 18.36129 0.000789 0.009603 -0.001865 4.52324 12.00699 19.93059 0.006640 0.009155 0.019530 7.02233 3.47684 15.51725 0.000910 -0.002046 -0.002176 0.89468 2.18515 14.47287 -0.006280 0.001829 0.007939 3.46868 24.73995 19.93059 0.006640 0.009155 0.019530 ----------------------------------------------------------------------------------- total drift: 0.061422 0.007372 0.041708 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6667851916 eV energy without entropy= -1371.6667851916 energy(sigma->0) = -1371.66678519 d Force = 0.2922538E-02[ 0.216E-02, 0.369E-02] d Energy = 0.2921712E-02 0.826E-06 d Force = 0.1055303E+02[ 0.106E+02, 0.106E+02] d Ewald = 0.1055303E+02 0.411E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002922 1 .order -0.002923 -0.003690 -0.002155 (g-gl).g = 0.935E-02 g.g = 0.936E-02 gl.gl = 0.847E-02 g(Force) = 0.936E-02 g(Stress)= 0.000E+00 ortho = 0.103E-04 gamma = 1.10314 trial = 0.39389 opt step = 0.94687 (harmonic = 0.94687) maximal distance =0.00358579 next E = -1371.668299 (d E = -0.00444) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1703497E-02 (-0.8645558E-01) number of electron 1120.0000062 magnetization augmentation part 70.0786906 magnetization free energy = -0.135076884165E+04 energy without entropy= -0.135076884165E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1760804E-02 (-0.2072602E-02) number of electron 1120.0000062 magnetization augmentation part 70.0777343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0399 1.0399 free energy = -0.135077060246E+04 energy without entropy= -0.135077060246E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1597307E-03 (-0.5819812E-04) number of electron 1120.0000062 magnetization augmentation part 70.0779747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 1.0735 1.6521 free energy = -0.135077044273E+04 energy without entropy= -0.135077044273E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3596059E-04 (-0.3084649E-04) number of electron 1120.0000062 magnetization augmentation part 70.0784285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 2.0217 0.9850 0.9850 free energy = -0.135077040677E+04 energy without entropy= -0.135077040677E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3284484E-05 (-0.4589995E-05) number of electron 1120.0000062 magnetization augmentation part 70.0784285 magnetization free energy = -0.135077040348E+04 energy without entropy= -0.135077040348E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4397 2 -42.8060 3 -43.4397 4 -42.8401 5 -42.9552 6 -42.9775 7 -42.7545 8 -42.8060 9 -42.6134 10 -42.8401 11 -42.9552 12 -43.0130 13 -42.9775 14 -42.7545 15 -42.6134 16 -43.0130 17 -98.0842 18 -98.9001 19 -98.7940 20 -98.1157 21 -98.0842 22 -98.6539 23 -98.8730 24 -98.9001 25 -98.7940 26 -98.1157 27 -98.9282 28 -98.6539 29 -98.8730 30 -98.5852 31 -98.9282 32 -98.5852 33 -77.6906 34 -77.9020 35 -77.9120 36 -77.2423 37 -78.8704 38 -77.6906 39 -78.2063 40 -78.5368 41 -78.3806 42 -78.5221 43 -77.6317 44 -78.4177 45 -78.4498 46 -77.4415 47 -78.5555 48 -78.0953 49 -77.9623 50 -77.9020 51 -78.3932 52 -78.4582 53 -77.9120 54 -78.3381 55 -78.6343 56 -78.4483 57 -78.3832 58 -77.7925 59 -77.2423 60 -77.9707 61 -78.1943 62 -78.6732 63 -78.6821 64 -78.9236 65 -78.5833 66 -78.6514 67 -78.4945 68 -77.9660 69 -78.8704 70 -78.8623 71 -79.2928 72 -78.6422 73 -78.7486 74 -78.8694 75 -78.1638 76 -78.2063 77 -78.5368 78 -78.1874 79 -78.3806 80 -78.5221 81 -77.6317 82 -78.5110 83 -78.4177 84 -78.4498 85 -77.4415 86 -78.4592 87 -78.5555 88 -78.0953 89 -77.9623 90 -78.5698 91 -78.3932 92 -78.4582 93 -78.1815 94 -78.3381 95 -78.6343 96 -78.3112 97 -78.4483 98 -78.3832 99 -77.7925 100 -78.4116 101 -77.9707 102 -78.1943 103 -77.9238 104 -78.6732 105 -78.8769 106 -78.4716 107 -78.5959 108 -78.6821 109 -78.9236 110 -78.5833 111 -78.7261 112 -78.6514 113 -78.4945 114 -77.9660 115 -78.9028 116 -78.8623 117 -79.2928 118 -79.1477 119 -78.6422 120 -78.7486 121 -78.8694 122 -78.6716 123 -78.1638 124 -78.6552 125 -78.1874 126 -78.5110 127 -78.4592 128 -78.5698 129 -78.1815 130 -78.3112 131 -78.4116 132 -77.9238 133 -78.8769 134 -78.4716 135 -78.5959 136 -78.7261 137 -78.9028 138 -79.1477 139 -78.6716 140 -78.6552 141 -42.6249 142 -42.1763 143 -41.9284 144 -42.3479 145 -41.9546 146 -42.1681 147 -41.4012 148 -41.7030 149 -42.4095 150 -42.3329 151 -41.9380 152 -41.9697 153 -41.6975 154 -42.4192 155 -41.8339 156 -41.1628 157 -42.6249 158 -42.1654 159 -42.5419 160 -42.1763 161 -42.1534 162 -42.6433 163 -41.6799 164 -42.1809 165 -42.8254 166 -42.1736 167 -42.1937 168 -41.7921 169 -41.6499 170 -42.2497 171 -41.9284 172 -42.6705 173 -42.3479 174 -42.3488 175 -41.4764 176 -42.7324 177 -42.1579 178 -40.8939 179 -41.9546 180 -42.1681 181 -41.4012 182 -41.7851 183 -41.7030 184 -42.4095 185 -42.3329 186 -42.2860 187 -41.9380 188 -41.9697 189 -41.6975 190 -42.1186 191 -42.4192 192 -41.8339 193 -41.1628 194 -42.3204 195 -42.1654 196 -42.5419 197 -42.5488 198 -42.1534 199 -42.6433 200 -42.7434 201 -41.6799 202 -42.1809 203 -42.8254 204 -42.1963 205 -42.1736 206 -42.1937 207 -41.7921 208 -41.9688 209 -41.6499 210 -42.2145 211 -42.2497 212 -42.2245 213 -42.6705 214 -42.3488 215 -41.4764 216 -42.7324 217 -42.1579 218 -40.8939 219 -41.7851 220 -42.2860 221 -42.1186 222 -42.3204 223 -42.5488 224 -42.7434 225 -42.1963 226 -41.9688 227 -42.2145 228 -42.2245 229 -39.3556 230 -38.6312 231 -38.8498 232 -38.7441 233 -38.7659 234 -39.3556 235 -39.1059 236 -38.6312 237 -38.8090 238 -38.8498 239 -38.7441 240 -38.7659 241 -38.7882 242 -39.1059 243 -38.8090 244 -38.7882 245 -96.6071 246 -96.4589 247 -97.0901 248 -96.7762 249 -96.6988 250 -96.6071 251 -97.4086 252 -96.4589 253 -97.2195 254 -97.0901 255 -96.7762 256 -96.6988 257 -96.1432 258 -97.4086 259 -97.2195 260 -96.1432 E-fermi : -3.4193 XC(G=0): -4.1896 alpha+bet : -3.4415 Fermi energy: -3.4192913737 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0575 2.00000 2 -32.0575 2.00000 3 -31.8239 2.00000 4 -31.8239 2.00000 5 -31.5785 2.00000 6 -31.5785 2.00000 7 -31.5442 2.00000 8 -31.5442 2.00000 9 -31.5207 2.00000 10 -31.5207 2.00000 11 -31.4946 2.00000 12 -31.4946 2.00000 13 -31.4674 2.00000 14 -31.4674 2.00000 15 -31.3529 2.00000 16 -31.3529 2.00000 17 -27.3420 2.00000 18 -27.3420 2.00000 19 -27.3015 2.00000 20 -27.3015 2.00000 21 -27.2702 2.00000 22 -27.2702 2.00000 23 -27.1418 2.00000 24 -27.1418 2.00000 25 -27.0488 2.00000 26 -27.0488 2.00000 27 -26.9689 2.00000 28 -26.9689 2.00000 29 -26.4896 2.00000 30 -26.4896 2.00000 31 -26.4539 2.00000 32 -26.4539 2.00000 33 -23.9276 2.00000 34 -23.9276 2.00000 35 -23.8270 2.00000 36 -23.8270 2.00000 37 -23.7345 2.00000 38 -23.7344 2.00000 39 -23.6790 2.00000 40 -23.6782 2.00000 41 -23.5942 2.00000 42 -23.5934 2.00000 43 -23.5870 2.00000 44 -23.5864 2.00000 45 -23.5031 2.00000 46 -23.5014 2.00000 47 -23.4695 2.00000 48 -23.4685 2.00000 49 -23.4384 2.00000 50 -23.4367 2.00000 51 -23.4258 2.00000 52 -23.4209 2.00000 53 -23.4093 2.00000 54 -23.4063 2.00000 55 -23.3892 2.00000 56 -23.3891 2.00000 57 -23.3131 2.00000 58 -23.3127 2.00000 59 -23.3120 2.00000 60 -23.3096 2.00000 61 -23.3033 2.00000 62 -23.3003 2.00000 63 -23.2742 2.00000 64 -23.2741 2.00000 65 -23.2370 2.00000 66 -23.2365 2.00000 67 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17.27180 8.32741 -0.000262 -0.000483 -0.006631 1.36446 5.31675 20.70598 0.016825 0.029889 -0.018458 8.72586 0.39492 10.60003 0.016184 0.002416 0.022796 7.49170 10.70727 13.39270 -0.001481 0.011235 0.008219 -0.84972 15.03439 11.25460 -0.015055 0.025179 0.001278 7.15306 0.21643 10.68537 0.021864 0.002084 -0.006491 5.96709 10.88848 13.57109 0.020794 -0.002639 0.004285 0.03440 14.20752 12.30823 -0.014364 0.038091 0.032460 1.06694 8.52569 11.77358 0.000905 0.003130 0.005569 6.69523 17.09426 13.83187 -0.000439 -0.004046 0.002359 0.52624 1.12671 21.15849 0.014115 0.012940 -0.002465 1.27075 8.38604 13.31196 0.002492 0.002697 0.013435 6.35689 16.97849 12.30536 0.002120 -0.002180 0.002452 0.86469 2.54937 20.59962 -0.002636 0.011055 0.003784 2.25454 8.22336 9.11903 -0.011531 -0.010858 -0.017989 3.01119 7.16720 8.22728 -0.020899 0.003588 -0.011315 0.56735 24.34248 11.63308 0.010520 -0.004476 -0.003173 5.79582 14.29545 13.70503 -0.003366 0.009221 0.016606 0.26918 24.45202 13.16395 0.000960 0.000296 -0.008049 6.27299 12.79649 13.80972 -0.022446 0.002725 -0.018135 5.01483 19.18461 18.43241 -0.005833 -0.002245 -0.006332 -0.02612 21.51435 19.61379 0.014384 0.035011 0.011095 4.74340 20.75580 18.48736 0.004675 -0.007676 0.008957 0.16578 19.91378 19.97016 0.002820 -0.001092 -0.006416 5.95939 19.90229 11.23595 0.001990 0.001668 0.016513 1.84377 5.48641 14.12037 0.000307 -0.008015 -0.008785 5.99573 13.18964 20.45558 0.035125 -0.011173 0.007515 0.58080 14.94403 17.72443 0.000176 -0.000660 0.005389 6.67238 21.19644 11.81859 -0.000639 -0.003116 0.006575 1.05740 4.19433 13.64029 0.001000 -0.002316 -0.002425 6.48421 14.68481 20.90220 0.013018 -0.018969 -0.021819 -0.22974 14.33363 16.49446 -0.004840 -0.016288 0.000111 1.62436 20.54934 16.53373 -0.004790 -0.006038 0.001696 6.15053 4.86966 8.85381 -0.029650 0.013176 0.003070 1.47065 18.24430 19.71742 -0.018060 0.032425 0.027915 4.81300 10.41219 18.27096 -0.007896 0.002503 0.015178 0.38444 20.80983 17.43609 0.011052 0.013808 0.006880 7.57367 4.53885 8.32741 -0.000262 -0.000483 -0.006631 0.30991 18.04970 20.70598 0.016825 0.029889 -0.018458 6.26821 9.88664 18.45198 -0.004602 0.006056 0.001960 6.43714 23.44022 13.39270 -0.001481 0.011235 0.008219 0.20484 2.30143 11.25460 -0.015055 0.025179 0.001278 -0.52753 11.59552 15.43193 0.010760 0.007948 -0.016396 4.91253 23.62144 13.57109 0.020794 -0.002639 0.004285 1.08896 1.47457 12.30823 -0.014364 0.038091 0.032460 0.57171 12.65562 15.04860 0.017898 -0.009421 -0.005126 0.01238 21.25865 11.77358 0.000905 0.003130 0.005569 7.74979 4.36131 13.83187 -0.000439 -0.004046 0.002359 -0.52832 13.85967 21.15849 0.014115 0.012940 -0.002465 6.56084 14.60407 16.74236 0.004539 0.000233 -0.002734 0.21619 21.11899 13.31196 0.002492 0.002697 0.013435 7.41145 4.24554 12.30536 0.002120 -0.002180 0.002452 -0.18986 15.28232 20.59962 -0.002636 0.011055 0.003784 6.18110 13.08752 16.95671 -0.009113 -0.030003 0.001330 1.19998 20.95631 9.11903 -0.011531 -0.010858 -0.017989 5.03914 17.52100 16.88257 0.005364 -0.001741 0.004296 1.95663 19.90016 8.22728 -0.020899 0.003588 -0.011315 3.59444 18.04405 17.22726 -0.013541 -0.004029 0.003794 6.85038 1.56249 13.70503 -0.003366 0.009221 0.016606 7.32755 0.06354 13.80972 -0.022446 0.002725 -0.018135 6.06939 6.45166 18.43241 -0.005833 -0.002245 -0.006332 1.02844 8.78140 19.61379 0.014384 0.035011 0.011095 5.79796 8.02284 18.48736 0.004675 -0.007676 0.008957 1.22034 7.18083 19.97016 0.002820 -0.001092 -0.006416 1.63536 2.21108 17.72443 0.000176 -0.000660 0.005389 0.82482 1.60068 16.49446 -0.004840 -0.016288 0.000111 3.75844 23.14515 18.27096 -0.007896 0.002503 0.015178 5.21365 22.61960 18.45198 -0.004602 0.006056 0.001960 -1.58208 24.32847 15.43193 0.010760 0.007948 -0.016396 -0.48284 25.38857 15.04860 0.017898 -0.009421 -0.005126 7.61540 1.87112 16.74236 0.004539 0.000233 -0.002734 7.23566 0.35457 16.95671 -0.009113 -0.030003 0.001330 6.09370 4.78804 16.88257 0.005364 -0.001741 0.004296 4.64900 5.31109 17.22726 -0.013541 -0.004029 0.003794 8.94196 7.90932 9.17157 0.005985 -0.006439 -0.000492 4.76164 9.90680 10.32105 -0.012123 0.000101 -0.005440 5.82923 6.66980 14.08279 -0.003874 -0.004760 -0.003251 1.93352 18.95088 11.27157 -0.000455 0.003236 -0.013010 5.72936 2.57001 18.87417 -0.002053 0.001411 0.002503 7.88740 20.64227 9.17157 0.005985 -0.006439 -0.000492 -0.80289 17.44334 16.67099 -0.001442 0.006177 -0.000134 3.70709 22.63976 10.32105 -0.012123 0.000101 -0.005440 2.79142 15.67332 15.33037 -0.000468 0.008205 -0.002807 4.77467 19.40275 14.08279 -0.003874 -0.004760 -0.003251 2.98808 6.21793 11.27157 -0.000455 0.003236 -0.013010 4.67480 15.30297 18.87417 -0.002053 0.001411 0.002503 1.79037 12.70415 18.98547 0.001094 0.003638 0.004875 0.25166 4.71038 16.67099 -0.001442 0.006177 -0.000134 3.84598 2.94036 15.33037 -0.000468 0.008205 -0.002807 0.73581 25.43711 18.98547 0.001094 0.003638 0.004875 1.62824 9.79544 10.33524 -0.008788 -0.006052 0.001954 7.74370 10.36809 11.22207 -0.010042 -0.011226 0.005096 3.11714 5.99756 15.61869 -0.010126 0.000794 0.002647 4.70326 19.65289 9.63009 -0.012472 -0.005158 0.008941 2.80942 3.58828 18.36133 -0.001079 0.007896 -0.003686 0.57368 22.52839 10.33524 -0.008788 -0.006052 0.001954 5.96792 16.20984 15.51704 0.000023 -0.002639 0.001015 6.68914 23.10104 11.22207 -0.010042 -0.011226 0.005096 -0.16030 14.91829 14.47315 -0.005472 0.000710 0.010741 2.06259 18.73052 15.61869 -0.010126 0.000794 0.002647 5.75782 6.91994 9.63009 -0.012472 -0.005158 0.008941 1.75486 16.32124 18.36133 -0.001079 0.007896 -0.003686 4.52367 12.00745 19.93166 0.003012 0.007480 0.018716 7.02248 3.47689 15.51704 0.000023 -0.002639 0.001015 0.89426 2.18533 14.47315 -0.005472 0.000710 0.010741 3.46912 24.74040 19.93166 0.003012 0.007480 0.018716 ----------------------------------------------------------------------------------- total drift: 0.055158 0.004393 0.027806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6682737483 eV energy without entropy= -1371.6682737483 energy(sigma->0) = -1371.66827375 d Force = 0.1527385E-02[ 0.294E-04, 0.303E-02] d Energy = 0.1488557E-02 0.388E-04 d Force = 0.1482248E+02[ 0.148E+02, 0.148E+02] d Ewald = 0.1482247E+02 0.388E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2346571E-02 (-0.3416460E-01) number of electron 1120.0000061 magnetization augmentation part 70.0755304 magnetization free energy = -0.135077275334E+04 energy without entropy= -0.135077275334E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7091293E-03 (-0.8358688E-03) number of electron 1120.0000061 magnetization augmentation part 70.0773138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0197 1.0197 free energy = -0.135077346247E+04 energy without entropy= -0.135077346247E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.7189979E-04 (-0.2408748E-04) number of electron 1120.0000061 magnetization augmentation part 70.0762013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 1.0644 1.7561 free energy = -0.135077339057E+04 energy without entropy= -0.135077339057E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.9843672E-05 (-0.1423151E-04) number of electron 1120.0000061 magnetization augmentation part 70.0755507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 2.1676 0.9445 0.9445 free energy = -0.135077338072E+04 energy without entropy= -0.135077338072E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.1402135E-05 (-0.2084010E-05) number of electron 1120.0000061 magnetization augmentation part 70.0755507 magnetization free energy = -0.135077338213E+04 energy without entropy= -0.135077338213E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4385 2 -42.8072 3 -43.4385 4 -42.8406 5 -42.9561 6 -42.9739 7 -42.7582 8 -42.8072 9 -42.6110 10 -42.8406 11 -42.9561 12 -43.0140 13 -42.9739 14 -42.7582 15 -42.6110 16 -43.0140 17 -98.0897 18 -98.8994 19 -98.7956 20 -98.1169 21 -98.0897 22 -98.6582 23 -98.8746 24 -98.8994 25 -98.7956 26 -98.1169 27 -98.9273 28 -98.6582 29 -98.8746 30 -98.5833 31 -98.9273 32 -98.5833 33 -77.6943 34 -77.9066 35 -77.9154 36 -77.2434 37 -78.8703 38 -77.6943 39 -78.2098 40 -78.5360 41 -78.3801 42 -78.5241 43 -77.6314 44 -78.4201 45 -78.4511 46 -77.4467 47 -78.5522 48 -78.0928 49 -77.9572 50 -77.9066 51 -78.3947 52 -78.4611 53 -77.9154 54 -78.3388 55 -78.6338 56 -78.4481 57 -78.3864 58 -77.7927 59 -77.2434 60 -77.9768 61 -78.2006 62 -78.6745 63 -78.6830 64 -78.9251 65 -78.5834 66 -78.6497 67 -78.4951 68 -77.9654 69 -78.8703 70 -78.8652 71 -79.2892 72 -78.6433 73 -78.7485 74 -78.8643 75 -78.1672 76 -78.2098 77 -78.5360 78 -78.1813 79 -78.3801 80 -78.5241 81 -77.6314 82 -78.5147 83 -78.4201 84 -78.4511 85 -77.4467 86 -78.4578 87 -78.5522 88 -78.0928 89 -77.9572 90 -78.5667 91 -78.3947 92 -78.4611 93 -78.1829 94 -78.3388 95 -78.6338 96 -78.3126 97 -78.4481 98 -78.3864 99 -77.7927 100 -78.4064 101 -77.9768 102 -78.2006 103 -77.9244 104 -78.6745 105 -78.8798 106 -78.4697 107 -78.5955 108 -78.6830 109 -78.9251 110 -78.5834 111 -78.7281 112 -78.6497 113 -78.4951 114 -77.9654 115 -78.8999 116 -78.8652 117 -79.2892 118 -79.1514 119 -78.6433 120 -78.7485 121 -78.8643 122 -78.6733 123 -78.1672 124 -78.6568 125 -78.1813 126 -78.5147 127 -78.4578 128 -78.5667 129 -78.1829 130 -78.3126 131 -78.4064 132 -77.9244 133 -78.8798 134 -78.4697 135 -78.5955 136 -78.7281 137 -78.8999 138 -79.1514 139 -78.6733 140 -78.6568 141 -42.6198 142 -42.1782 143 -41.9287 144 -42.3482 145 -41.9577 146 -42.1713 147 -41.4055 148 -41.7014 149 -42.4109 150 -42.3349 151 -41.9363 152 -41.9669 153 -41.7021 154 -42.4192 155 -41.8371 156 -41.1702 157 -42.6198 158 -42.1707 159 -42.5332 160 -42.1782 161 -42.1584 162 -42.6357 163 -41.6794 164 -42.1793 165 -42.8206 166 -42.1736 167 -42.1958 168 -41.7844 169 -41.6565 170 -42.2549 171 -41.9287 172 -42.6706 173 -42.3482 174 -42.3573 175 -41.4734 176 -42.7277 177 -42.1563 178 -40.8952 179 -41.9577 180 -42.1713 181 -41.4055 182 -41.7882 183 -41.7014 184 -42.4109 185 -42.3349 186 -42.2901 187 -41.9363 188 -41.9669 189 -41.7021 190 -42.1145 191 -42.4192 192 -41.8371 193 -41.1702 194 -42.3159 195 -42.1707 196 -42.5332 197 -42.5550 198 -42.1584 199 -42.6357 200 -42.7498 201 -41.6794 202 -42.1793 203 -42.8206 204 -42.1987 205 -42.1736 206 -42.1958 207 -41.7844 208 -41.9672 209 -41.6565 210 -42.2162 211 -42.2549 212 -42.2253 213 -42.6706 214 -42.3573 215 -41.4734 216 -42.7277 217 -42.1563 218 -40.8952 219 -41.7882 220 -42.2901 221 -42.1145 222 -42.3159 223 -42.5550 224 -42.7498 225 -42.1987 226 -41.9672 227 -42.2162 228 -42.2253 229 -39.3575 230 -38.6323 231 -38.8512 232 -38.7456 233 -38.7662 234 -39.3575 235 -39.1059 236 -38.6323 237 -38.8118 238 -38.8512 239 -38.7456 240 -38.7662 241 -38.7858 242 -39.1059 243 -38.8118 244 -38.7858 245 -96.6094 246 -96.4594 247 -97.0908 248 -96.7772 249 -96.6981 250 -96.6094 251 -97.4103 252 -96.4594 253 -97.2214 254 -97.0908 255 -96.7772 256 -96.6981 257 -96.1403 258 -97.4103 259 -97.2214 260 -96.1403 E-fermi : -3.4201 XC(G=0): -4.1904 alpha+bet : -3.4415 Fermi energy: -3.4200641429 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0594 2.00000 2 -32.0594 2.00000 3 -31.8238 2.00000 4 -31.8238 2.00000 5 -31.5799 2.00000 6 -31.5799 2.00000 7 -31.5469 2.00000 8 -31.5469 2.00000 9 -31.5184 2.00000 10 -31.5184 2.00000 11 -31.4948 2.00000 12 -31.4948 2.00000 13 -31.4689 2.00000 14 -31.4689 2.00000 15 -31.3540 2.00000 16 -31.3540 2.00000 17 -27.3401 2.00000 18 -27.3401 2.00000 19 -27.3048 2.00000 20 -27.3048 2.00000 21 -27.2689 2.00000 22 -27.2689 2.00000 23 -27.1406 2.00000 24 -27.1406 2.00000 25 -27.0479 2.00000 26 -27.0479 2.00000 27 -26.9707 2.00000 28 -26.9707 2.00000 29 -26.4854 2.00000 30 -26.4854 2.00000 31 -26.4488 2.00000 32 -26.4488 2.00000 33 -23.9210 2.00000 34 -23.9210 2.00000 35 -23.8315 2.00000 36 -23.8315 2.00000 37 -23.7389 2.00000 38 -23.7388 2.00000 39 -23.6753 2.00000 40 -23.6745 2.00000 41 -23.5890 2.00000 42 -23.5887 2.00000 43 -23.5877 2.00000 44 -23.5872 2.00000 45 -23.5023 2.00000 46 -23.5005 2.00000 47 -23.4698 2.00000 48 -23.4687 2.00000 49 -23.4388 2.00000 50 -23.4369 2.00000 51 -23.4263 2.00000 52 -23.4213 2.00000 53 -23.4095 2.00000 54 -23.4066 2.00000 55 -23.3923 2.00000 56 -23.3921 2.00000 57 -23.3146 2.00000 58 -23.3144 2.00000 59 -23.3138 2.00000 60 -23.3106 2.00000 61 -23.3039 2.00000 62 -23.3007 2.00000 63 -23.2740 2.00000 64 -23.2739 2.00000 65 -23.2366 2.00000 66 -23.2361 2.00000 67 -23.2052 2.00000 68 -23.2048 2.00000 69 -23.1368 2.00000 70 -23.1367 2.00000 71 -23.1186 2.00000 72 -23.1166 2.00000 73 -23.0930 2.00000 74 -23.0927 2.00000 75 -23.0867 2.00000 76 -23.0850 2.00000 77 -23.0814 2.00000 78 -23.0798 2.00000 79 -23.0677 2.00000 80 -23.0664 2.00000 81 -23.0604 2.00000 82 -23.0600 2.00000 83 -23.0282 2.00000 84 -23.0272 2.00000 85 -23.0204 2.00000 86 -23.0200 2.00000 87 -23.0084 2.00000 88 -23.0077 2.00000 89 -22.9899 2.00000 90 -22.9898 2.00000 91 -22.9046 2.00000 92 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1.06686 8.52542 11.77391 -0.000060 -0.000601 0.012691 6.69507 17.09392 13.83203 0.001557 -0.001391 -0.001153 0.52685 1.12660 21.15850 0.014426 0.016062 -0.003339 1.27077 8.38594 13.31260 0.002276 0.003438 0.012621 6.35693 16.97832 12.30562 -0.000906 -0.005767 -0.003990 0.86478 2.54984 20.59914 -0.001538 -0.001751 0.004846 2.25395 8.22325 9.11832 -0.009154 -0.001541 -0.014386 3.01059 7.16729 8.22656 -0.014690 0.003368 -0.015181 0.56796 24.34229 11.63261 0.009814 -0.002949 0.000656 5.79578 14.29488 13.70555 -0.004800 0.001811 0.012270 0.26936 24.45228 13.16368 0.003173 0.001571 -0.013092 6.27260 12.79627 13.80966 -0.007170 -0.013145 -0.006822 5.01492 19.18422 18.43248 -0.004251 0.006100 -0.005475 -0.02585 21.51459 19.61448 0.004276 0.021444 0.011065 4.74369 20.75605 18.48801 0.005775 -0.012523 0.007989 0.16613 19.91407 19.96956 0.001102 -0.004394 -0.002923 5.95926 19.90205 11.23652 -0.000498 0.001228 0.012767 1.84382 5.48610 14.12004 0.004275 -0.006354 -0.004034 5.99669 13.18927 20.45625 0.022091 -0.023517 0.005538 0.58093 14.94403 17.72426 0.001800 0.003541 0.008653 6.67254 21.19630 11.81908 -0.002294 -0.009021 0.005832 1.05747 4.19396 13.64026 0.000802 -0.003072 -0.001876 6.48401 14.68421 20.90146 0.013496 -0.014481 -0.017222 -0.22969 14.33294 16.49499 -0.006305 -0.014665 -0.004705 1.62404 20.54886 16.53376 -0.003435 -0.004542 0.001865 6.15021 4.87038 8.85353 -0.028578 0.002299 0.002406 1.47059 18.24496 19.71739 -0.008960 0.021633 0.016427 4.81255 10.41196 18.27143 -0.000955 -0.000979 0.011438 0.38484 20.81022 17.43633 0.005264 0.011419 0.010766 7.57260 4.53930 8.32766 0.010938 -0.001835 -0.010476 0.31001 18.05039 20.70533 -0.001103 0.009039 -0.009772 6.26828 9.88649 18.45231 -0.008524 0.007748 -0.002172 6.43747 23.44057 13.39275 0.005591 0.007606 -0.000447 0.20417 2.30245 11.25447 0.001140 0.014404 0.001101 -0.52712 11.59572 15.43119 0.006526 0.010083 -0.015030 4.91304 23.62123 13.57120 0.013505 -0.002734 -0.003015 1.08852 1.47619 12.30916 -0.015832 0.042275 0.014751 0.57265 12.65551 15.04827 0.018281 0.001031 -0.003579 0.01230 21.25838 11.77391 -0.000060 -0.000601 0.012691 7.74962 4.36097 13.83203 0.001557 -0.001391 -0.001153 -0.52771 13.85955 21.15850 0.014426 0.016062 -0.003339 6.56102 14.60374 16.74233 0.004508 0.002277 -0.002955 0.21621 21.11889 13.31260 0.002276 0.003438 0.012621 7.41148 4.24537 12.30562 -0.000906 -0.005767 -0.003990 -0.18977 15.28280 20.59914 -0.001538 -0.001751 0.004846 6.18119 13.08721 16.95708 -0.004109 -0.021334 0.006658 1.19939 20.95621 9.11832 -0.009154 -0.001541 -0.014386 5.03920 17.52089 16.88258 0.007490 -0.001679 0.004411 1.95603 19.90025 8.22656 -0.014690 0.003368 -0.015181 3.59457 18.04360 17.22746 -0.011848 -0.003331 0.006323 6.85034 1.56193 13.70555 -0.004800 0.001811 0.012270 7.32716 0.06332 13.80966 -0.007170 -0.013145 -0.006822 6.06948 6.45126 18.43248 -0.004251 0.006100 -0.005475 1.02871 8.78163 19.61448 0.004276 0.021444 0.011065 5.79825 8.02310 18.48801 0.005775 -0.012523 0.007989 1.22069 7.18112 19.96956 0.001102 -0.004394 -0.002923 1.63549 2.21107 17.72426 0.001800 0.003541 0.008653 0.82487 1.59999 16.49499 -0.006305 -0.014665 -0.004705 3.75799 23.14491 18.27143 -0.000955 -0.000979 0.011438 5.21372 22.61945 18.45231 -0.008524 0.007748 -0.002172 -1.58168 24.32868 15.43119 0.006526 0.010083 -0.015030 -0.48191 25.38846 15.04827 0.018281 0.001031 -0.003579 7.61558 1.87079 16.74233 0.004508 0.002277 -0.002955 7.23575 0.35425 16.95708 -0.004109 -0.021334 0.006658 6.09376 4.78794 16.88258 0.007490 -0.001679 0.004411 4.64913 5.31064 17.22746 -0.011848 -0.003331 0.006323 8.94235 7.90903 9.17154 0.004210 -0.006640 -0.000898 4.76104 9.90687 10.32072 -0.010771 -0.000135 -0.005371 5.82905 6.66953 14.08257 -0.003330 -0.005157 -0.002031 1.93350 18.95097 11.27080 -0.000793 0.002876 -0.012642 5.72913 2.57003 18.87410 -0.001670 0.000563 0.003257 7.88779 20.64198 9.17154 0.004210 -0.006640 -0.000898 -0.80291 17.44364 16.67092 -0.002157 0.006493 0.001688 3.70648 22.63982 10.32072 -0.010771 -0.000135 -0.005371 2.79133 15.67380 15.33022 -0.000318 0.006292 -0.001686 4.77449 19.40248 14.08257 -0.003330 -0.005157 -0.002031 2.98806 6.21801 11.27080 -0.000793 0.002876 -0.012642 4.67457 15.30299 18.87410 -0.001670 0.000563 0.003257 1.79045 12.70433 18.98551 0.000890 0.002653 0.005940 0.25165 4.71068 16.67092 -0.002157 0.006493 0.001688 3.84589 2.94084 15.33022 -0.000318 0.006292 -0.001686 0.73590 25.43728 18.98551 0.000890 0.002653 0.005940 1.62783 9.79526 10.33538 -0.008695 -0.006987 0.002724 7.74323 10.36765 11.22225 -0.009551 -0.012025 0.003887 3.11664 5.99766 15.61891 -0.008919 0.000442 0.001254 4.70254 19.65272 9.63048 -0.010382 -0.004854 0.008240 2.80945 3.58874 18.36130 -0.000834 0.006392 -0.005305 0.57327 22.52821 10.33538 -0.008695 -0.006987 0.002724 5.96801 16.20983 15.51694 -0.001170 -0.003702 0.001440 6.68867 23.10061 11.22225 -0.009551 -0.012025 0.003887 -0.16060 14.91840 14.47344 -0.004175 -0.000725 0.010645 2.06208 18.73061 15.61891 -0.008919 0.000442 0.001254 5.75710 6.91976 9.63048 -0.010382 -0.004854 0.008240 1.75489 16.32169 18.36130 -0.000834 0.006392 -0.005305 4.52395 12.00779 19.93247 0.000075 0.006720 0.017928 7.02257 3.47688 15.51694 -0.001170 -0.003702 0.001440 0.89396 2.18544 14.47344 -0.004175 -0.000725 0.010645 3.46939 24.74075 19.93247 0.000075 0.006720 0.017928 ----------------------------------------------------------------------------------- total drift: 0.059148 0.005597 0.010645 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6705351893 eV energy without entropy= -1371.6705351893 energy(sigma->0) = -1371.67053519 d Force = 0.2271966E-02[ 0.169E-02, 0.285E-02] d Energy = 0.2261441E-02 0.105E-04 d Force = 0.1509991E+02[ 0.151E+02, 0.151E+02] d Ewald = 0.1509991E+02 0.327E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002261 1 .order -0.002272 -0.002851 -0.001693 (g-gl).g = 0.111E-01 g.g = 0.111E-01 gl.gl = 0.936E-02 g(Force) = 0.111E-01 g(Stress)= 0.000E+00 ortho = 0.531E-04 gamma = 1.18345 trial = 0.25625 opt step = 0.63117 (harmonic = 0.63117) maximal distance =0.00398858 next E = -1371.671784 (d E = -0.00351) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.9720595E-03 (-0.7322714E-01) number of electron 1120.0000060 magnetization augmentation part 70.0719138 magnetization free energy = -0.135077435278E+04 energy without entropy= -0.135077435278E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1531788E-02 (-0.1795853E-02) number of electron 1120.0000060 magnetization augmentation part 70.0747008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 1.0328 free energy = -0.135077588457E+04 energy without entropy= -0.135077588457E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1568413E-03 (-0.5166485E-04) number of electron 1120.0000060 magnetization augmentation part 70.0730152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 1.0692 1.7417 free energy = -0.135077572773E+04 energy without entropy= -0.135077572773E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2582869E-04 (-0.2982067E-04) number of electron 1120.0000060 magnetization augmentation part 70.0720785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 2.1769 0.9385 0.9385 free energy = -0.135077570190E+04 energy without entropy= -0.135077570190E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3916939E-06 (-0.4726018E-05) number of electron 1120.0000060 magnetization augmentation part 70.0720785 magnetization free energy = -0.135077570229E+04 energy without entropy= -0.135077570229E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4366 2 -42.8090 3 -43.4366 4 -42.8408 5 -42.9569 6 -42.9678 7 -42.7634 8 -42.8090 9 -42.6077 10 -42.8408 11 -42.9569 12 -43.0164 13 -42.9678 14 -42.7634 15 -42.6077 16 -43.0164 17 -98.0963 18 -98.8988 19 -98.7971 20 -98.1183 21 -98.0963 22 -98.6638 23 -98.8771 24 -98.8988 25 -98.7971 26 -98.1183 27 -98.9255 28 -98.6638 29 -98.8771 30 -98.5815 31 -98.9255 32 -98.5815 33 -77.6993 34 -77.9131 35 -77.9199 36 -77.2446 37 -78.8706 38 -77.6993 39 -78.2150 40 -78.5351 41 -78.3797 42 -78.5266 43 -77.6312 44 -78.4237 45 -78.4526 46 -77.4541 47 -78.5477 48 -78.0889 49 -77.9499 50 -77.9131 51 -78.3968 52 -78.4649 53 -77.9199 54 -78.3398 55 -78.6335 56 -78.4478 57 -78.3906 58 -77.7932 59 -77.2446 60 -77.9855 61 -78.2095 62 -78.6764 63 -78.6845 64 -78.9272 65 -78.5839 66 -78.6471 67 -78.4952 68 -77.9645 69 -78.8706 70 -78.8699 71 -79.2842 72 -78.6448 73 -78.7484 74 -78.8576 75 -78.1716 76 -78.2150 77 -78.5351 78 -78.1731 79 -78.3797 80 -78.5266 81 -77.6312 82 -78.5197 83 -78.4237 84 -78.4526 85 -77.4541 86 -78.4554 87 -78.5477 88 -78.0889 89 -77.9499 90 -78.5620 91 -78.3968 92 -78.4649 93 -78.1853 94 -78.3398 95 -78.6335 96 -78.3147 97 -78.4478 98 -78.3906 99 -77.7932 100 -78.3988 101 -77.9855 102 -78.2095 103 -77.9254 104 -78.6764 105 -78.8845 106 -78.4671 107 -78.5946 108 -78.6845 109 -78.9272 110 -78.5839 111 -78.7311 112 -78.6471 113 -78.4952 114 -77.9645 115 -78.8960 116 -78.8699 117 -79.2842 118 -79.1569 119 -78.6448 120 -78.7484 121 -78.8576 122 -78.6759 123 -78.1716 124 -78.6592 125 -78.1731 126 -78.5197 127 -78.4554 128 -78.5620 129 -78.1853 130 -78.3147 131 -78.3988 132 -77.9254 133 -78.8845 134 -78.4671 135 -78.5946 136 -78.7311 137 -78.8960 138 -79.1569 139 -78.6759 140 -78.6592 141 -42.6127 142 -42.1816 143 -41.9290 144 -42.3486 145 -41.9621 146 -42.1762 147 -41.4126 148 -41.6992 149 -42.4130 150 -42.3388 151 -41.9337 152 -41.9617 153 -41.7089 154 -42.4188 155 -41.8408 156 -41.1812 157 -42.6127 158 -42.1792 159 -42.5206 160 -42.1816 161 -42.1666 162 -42.6250 163 -41.6786 164 -42.1773 165 -42.8142 166 -42.1735 167 -42.1991 168 -41.7737 169 -41.6657 170 -42.2618 171 -41.9290 172 -42.6710 173 -42.3486 174 -42.3704 175 -41.4686 176 -42.7202 177 -42.1537 178 -40.8969 179 -41.9621 180 -42.1762 181 -41.4126 182 -41.7924 183 -41.6992 184 -42.4130 185 -42.3388 186 -42.2959 187 -41.9337 188 -41.9617 189 -41.7089 190 -42.1087 191 -42.4188 192 -41.8408 193 -41.1812 194 -42.3095 195 -42.1792 196 -42.5206 197 -42.5641 198 -42.1666 199 -42.6250 200 -42.7590 201 -41.6786 202 -42.1773 203 -42.8142 204 -42.2024 205 -42.1735 206 -42.1991 207 -41.7737 208 -41.9648 209 -41.6657 210 -42.2187 211 -42.2618 212 -42.2263 213 -42.6710 214 -42.3704 215 -41.4686 216 -42.7202 217 -42.1537 218 -40.8969 219 -41.7924 220 -42.2959 221 -42.1087 222 -42.3095 223 -42.5641 224 -42.7590 225 -42.2024 226 -41.9648 227 -42.2187 228 -42.2263 229 -39.3596 230 -38.6339 231 -38.8542 232 -38.7476 233 -38.7672 234 -39.3596 235 -39.1054 236 -38.6339 237 -38.8158 238 -38.8542 239 -38.7477 240 -38.7672 241 -38.7823 242 -39.1054 243 -38.8158 244 -38.7823 245 -96.6127 246 -96.4603 247 -97.0920 248 -96.7783 249 -96.6972 250 -96.6127 251 -97.4129 252 -96.4603 253 -97.2240 254 -97.0920 255 -96.7783 256 -96.6972 257 -96.1364 258 -97.4129 259 -97.2240 260 -96.1364 E-fermi : -3.4221 XC(G=0): -4.1918 alpha+bet : -3.4415 Fermi energy: -3.4220551322 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0614 2.00000 2 -32.0614 2.00000 3 -31.8233 2.00000 4 -31.8233 2.00000 5 -31.5829 2.00000 6 -31.5829 2.00000 7 -31.5508 2.00000 8 -31.5508 2.00000 9 -31.5151 2.00000 10 -31.5151 2.00000 11 -31.4956 2.00000 12 -31.4956 2.00000 13 -31.4711 2.00000 14 -31.4711 2.00000 15 -31.3557 2.00000 16 -31.3557 2.00000 17 -27.3376 2.00000 18 -27.3376 2.00000 19 -27.3097 2.00000 20 -27.3097 2.00000 21 -27.2669 2.00000 22 -27.2669 2.00000 23 -27.1384 2.00000 24 -27.1384 2.00000 25 -27.0469 2.00000 26 -27.0468 2.00000 27 -26.9733 2.00000 28 -26.9733 2.00000 29 -26.4793 2.00000 30 -26.4793 2.00000 31 -26.4406 2.00000 32 -26.4406 2.00000 33 -23.9117 2.00000 34 -23.9116 2.00000 35 -23.8380 2.00000 36 -23.8380 2.00000 37 -23.7457 2.00000 38 -23.7457 2.00000 39 -23.6700 2.00000 40 -23.6692 2.00000 41 -23.5904 2.00000 42 -23.5897 2.00000 43 -23.5814 2.00000 44 -23.5806 2.00000 45 -23.5014 2.00000 46 -23.4996 2.00000 47 -23.4704 2.00000 48 -23.4691 2.00000 49 -23.4395 2.00000 50 -23.4374 2.00000 51 -23.4271 2.00000 52 -23.4220 2.00000 53 -23.4099 2.00000 54 -23.4072 2.00000 55 -23.3965 2.00000 56 -23.3965 2.00000 57 -23.3177 2.00000 58 -23.3177 2.00000 59 -23.3149 2.00000 60 -23.3116 2.00000 61 -23.3047 2.00000 62 -23.3012 2.00000 63 -23.2729 2.00000 64 -23.2728 2.00000 65 -23.2359 2.00000 66 -23.2353 2.00000 67 -23.2057 2.00000 68 -23.2052 2.00000 69 -23.1395 2.00000 70 -23.1392 2.00000 71 -23.1170 2.00000 72 -23.1153 2.00000 73 -23.0950 2.00000 74 -23.0946 2.00000 75 -23.0897 2.00000 76 -23.0896 2.00000 77 -23.0828 2.00000 78 -23.0821 2.00000 79 -23.0591 2.00000 80 -23.0583 2.00000 81 -23.0583 2.00000 82 -23.0580 2.00000 83 -23.0365 2.00000 84 -23.0360 2.00000 85 -23.0235 2.00000 86 -23.0235 2.00000 87 -23.0049 2.00000 88 -23.0042 2.00000 89 -22.9912 2.00000 90 -22.9910 2.00000 91 -22.9017 2.00000 92 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-0.011345 1.06673 8.52503 11.77438 -0.001322 -0.006066 0.023045 6.69482 17.09343 13.83227 0.004556 0.002562 -0.006384 0.52775 1.12643 21.15852 0.014951 0.020523 -0.004716 1.27080 8.38580 13.31353 0.002110 0.004645 0.011332 6.35698 16.97806 12.30599 -0.005227 -0.010998 -0.013483 0.86491 2.55053 20.59843 -0.000068 -0.020020 0.006594 2.25308 8.22310 9.11728 -0.005540 0.012300 -0.009120 3.00971 7.16742 8.22551 -0.005117 0.003009 -0.020985 0.56884 24.34201 11.63193 0.008786 -0.000374 0.006683 5.79572 14.29406 13.70632 -0.006841 -0.008895 0.005942 0.26962 24.45268 13.16328 0.006336 0.003300 -0.020572 6.27202 12.79595 13.80958 0.015462 -0.036325 0.010043 5.01506 19.18364 18.43257 -0.001697 0.018750 -0.004217 -0.02545 21.51493 19.61550 -0.010656 0.001546 0.010884 4.74410 20.75643 18.48895 0.007598 -0.019792 0.006707 0.16664 19.91451 19.96869 -0.001586 -0.009031 0.001877 5.95907 19.90171 11.23736 -0.004352 0.000591 0.006939 1.84389 5.48563 14.11955 0.010286 -0.003781 0.002967 5.99810 13.18872 20.45723 0.002963 -0.041955 0.002592 0.58113 14.94402 17.72402 0.004247 0.009617 0.013249 6.67278 21.19610 11.81979 -0.004704 -0.017500 0.004508 1.05758 4.19342 13.64021 0.000471 -0.004030 -0.001113 6.48371 14.68333 20.90037 0.014297 -0.007543 -0.010383 -0.22961 14.33194 16.49577 -0.008287 -0.012483 -0.011799 1.62357 20.54816 16.53381 -0.001638 -0.002214 0.002309 6.14974 4.87143 8.85312 -0.027162 -0.013580 0.001288 1.47050 18.24593 19.71735 0.004472 0.005732 -0.000691 4.81190 10.41161 18.27211 0.009386 -0.006119 0.005920 0.38542 20.81079 17.43666 -0.003383 0.007659 0.016348 7.57103 4.53995 8.32802 0.027080 -0.003824 -0.016284 0.31015 18.05139 20.70439 -0.027982 -0.021878 0.003140 6.26838 9.88627 18.45280 -0.014138 0.010146 -0.008243 6.43795 23.44107 13.39282 0.016273 0.002427 -0.013205 0.20318 2.30393 11.25428 0.024796 -0.001309 0.000902 -0.52652 11.59603 15.43010 0.000793 0.013287 -0.013355 4.91380 23.62092 13.57138 0.002907 -0.002913 -0.013734 1.08788 1.47856 12.31053 -0.017754 0.048066 -0.011345 0.57401 12.65535 15.04780 0.018868 0.016201 -0.001325 0.01217 21.25798 11.77438 -0.001322 -0.006066 0.023045 7.74938 4.36048 13.83227 0.004556 0.002562 -0.006384 -0.52681 13.85939 21.15852 0.014951 0.020523 -0.004716 6.56129 14.60326 16.74228 0.004554 0.005729 -0.003436 0.21624 21.11875 13.31353 0.002110 0.004645 0.011332 7.41154 4.24511 12.30599 -0.005227 -0.010998 -0.013483 -0.18964 15.28349 20.59843 -0.000068 -0.020020 0.006594 6.18133 13.08675 16.95762 0.003361 -0.008580 0.014513 1.19852 20.95606 9.11728 -0.005540 0.012300 -0.009120 5.03929 17.52073 16.88259 0.010557 -0.001553 0.004572 1.95515 19.90038 8.22551 -0.005117 0.003009 -0.020985 3.59476 18.04294 17.22776 -0.009137 -0.002260 0.010072 6.85028 1.56111 13.70632 -0.006841 -0.008895 0.005942 7.32658 0.06300 13.80958 0.015462 -0.036325 0.010043 6.06962 6.45069 18.43257 -0.001697 0.018750 -0.004217 1.02911 8.78197 19.61550 -0.010656 0.001546 0.010884 5.79866 8.02347 18.48895 0.007598 -0.019792 0.006707 1.22120 7.18155 19.96869 -0.001586 -0.009031 0.001877 1.63569 2.21106 17.72402 0.004247 0.009617 0.013249 0.82495 1.59898 16.49577 -0.008287 -0.012483 -0.011799 3.75734 23.14457 18.27211 0.009386 -0.006119 0.005920 5.21382 22.61923 18.45280 -0.014138 0.010146 -0.008243 -1.58108 24.32898 15.43010 0.000793 0.013287 -0.013355 -0.48055 25.38830 15.04780 0.018868 0.016201 -0.001325 7.61585 1.87030 16.74228 0.004554 0.005729 -0.003436 7.23589 0.35379 16.95762 0.003361 -0.008580 0.014513 6.09385 4.78778 16.88259 0.010557 -0.001553 0.004572 4.64932 5.30998 17.22776 -0.009137 -0.002260 0.010072 8.94291 7.90860 9.17149 0.002128 -0.007462 -0.000751 4.76015 9.90697 10.32023 -0.008743 -0.001233 -0.006016 5.82878 6.66913 14.08225 -0.001965 -0.005293 -0.000063 1.93346 18.95109 11.26967 -0.000763 0.003072 -0.010339 5.72879 2.57006 18.87401 -0.001282 -0.000656 0.004494 7.88835 20.64156 9.17149 0.002128 -0.007462 -0.000751 -0.80294 17.44408 16.67081 -0.003617 0.006583 0.003712 3.70559 22.63992 10.32023 -0.008743 -0.001233 -0.006016 2.79120 15.67450 15.33001 0.000303 0.004136 0.000652 4.77422 19.40208 14.08225 -0.001965 -0.005293 -0.000063 2.98802 6.21814 11.26967 -0.000763 0.003072 -0.010339 4.67423 15.30301 18.87401 -0.001282 -0.000656 0.004494 1.79059 12.70458 18.98556 0.000356 0.001147 0.007047 0.25162 4.71113 16.67081 -0.003617 0.006583 0.003712 3.84576 2.94155 15.33001 0.000303 0.004136 0.000652 0.73603 25.43753 18.98556 0.000356 0.001147 0.007047 1.62722 9.79500 10.33560 -0.008394 -0.008273 0.003194 7.74255 10.36701 11.22252 -0.008987 -0.013331 0.003251 3.11590 5.99781 15.61923 -0.007342 -0.001169 -0.000402 4.70149 19.65246 9.63106 -0.007987 -0.005596 0.007979 2.80950 3.58940 18.36127 -0.000043 0.004952 -0.007443 0.57266 22.52795 10.33560 -0.008394 -0.008273 0.003194 5.96814 16.20982 15.51679 -0.003014 -0.005092 0.001465 6.68800 23.09997 11.22252 -0.008987 -0.013331 0.003251 -0.16103 14.91856 14.47386 -0.002815 -0.002459 0.010279 2.06134 18.73076 15.61923 -0.007342 -0.001169 -0.000402 5.75605 6.91950 9.63106 -0.007987 -0.005596 0.007979 1.75494 16.32235 18.36127 -0.000043 0.004952 -0.007443 4.52435 12.00829 19.93366 -0.003213 0.004775 0.016993 7.02270 3.47687 15.51679 -0.003014 -0.005092 0.001465 0.89353 2.18560 14.47386 -0.002815 -0.002459 0.010279 3.46979 24.74125 19.93366 -0.003213 0.004775 0.016993 ----------------------------------------------------------------------------------- total drift: 0.051429 -0.005967 -0.003082 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6717967695 eV energy without entropy= -1371.6717967695 energy(sigma->0) = -1371.67179677 d Force = 0.1277377E-02[ 0.773E-04, 0.248E-02] d Energy = 0.1261580E-02 0.158E-04 d Force = 0.2209214E+02[ 0.221E+02, 0.221E+02] d Ewald = 0.2209214E+02-0.119E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2547257E-02 (-0.4741175E-01) number of electron 1120.0000061 magnetization augmentation part 70.0700656 magnetization free energy = -0.135077824916E+04 energy without entropy= -0.135077824916E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1025865E-02 (-0.1187665E-02) number of electron 1120.0000061 magnetization augmentation part 70.0716657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0266 1.0266 free energy = -0.135077927502E+04 energy without entropy= -0.135077927502E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8294776E-04 (-0.2947262E-04) number of electron 1120.0000061 magnetization augmentation part 70.0706913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 1.0797 1.7210 free energy = -0.135077919208E+04 energy without entropy= -0.135077919208E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1458905E-04 (-0.1817034E-04) number of electron 1120.0000061 magnetization augmentation part 70.0700994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 2.1820 0.9676 0.9676 free energy = -0.135077917749E+04 energy without entropy= -0.135077917749E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.7292256E-06 (-0.2612005E-05) number of electron 1120.0000061 magnetization augmentation part 70.0700994 magnetization free energy = -0.135077917822E+04 energy without entropy= -0.135077917822E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4342 2 -42.8080 3 -43.4342 4 -42.8417 5 -42.9585 6 -42.9678 7 -42.7638 8 -42.8080 9 -42.6050 10 -42.8417 11 -42.9585 12 -43.0148 13 -42.9678 14 -42.7638 15 -42.6050 16 -43.0148 17 -98.1004 18 -98.8971 19 -98.7980 20 -98.1187 21 -98.1004 22 -98.6653 23 -98.8762 24 -98.8971 25 -98.7980 26 -98.1187 27 -98.9239 28 -98.6653 29 -98.8762 30 -98.5797 31 -98.9239 32 -98.5797 33 -77.7017 34 -77.9104 35 -77.9196 36 -77.2591 37 -78.8713 38 -77.7017 39 -78.2153 40 -78.5334 41 -78.3792 42 -78.5237 43 -77.6330 44 -78.4206 45 -78.4565 46 -77.4495 47 -78.5460 48 -78.0942 49 -77.9577 50 -77.9104 51 -78.3985 52 -78.4670 53 -77.9196 54 -78.3421 55 -78.6354 56 -78.4472 57 -78.3869 58 -77.7890 59 -77.2591 60 -77.9840 61 -78.2031 62 -78.6762 63 -78.6840 64 -78.9252 65 -78.5826 66 -78.6460 67 -78.4945 68 -77.9631 69 -78.8713 70 -78.8716 71 -79.2826 72 -78.6438 73 -78.7459 74 -78.8560 75 -78.1743 76 -78.2153 77 -78.5334 78 -78.1765 79 -78.3792 80 -78.5237 81 -77.6330 82 -78.5149 83 -78.4206 84 -78.4565 85 -77.4495 86 -78.4538 87 -78.5460 88 -78.0942 89 -77.9577 90 -78.5601 91 -78.3985 92 -78.4670 93 -78.1802 94 -78.3421 95 -78.6354 96 -78.3138 97 -78.4472 98 -78.3869 99 -77.7890 100 -78.4004 101 -77.9840 102 -78.2031 103 -77.9218 104 -78.6762 105 -78.8840 106 -78.4680 107 -78.5950 108 -78.6840 109 -78.9252 110 -78.5826 111 -78.7301 112 -78.6460 113 -78.4945 114 -77.9631 115 -78.8944 116 -78.8716 117 -79.2826 118 -79.1575 119 -78.6438 120 -78.7459 121 -78.8560 122 -78.6741 123 -78.1743 124 -78.6591 125 -78.1765 126 -78.5149 127 -78.4538 128 -78.5601 129 -78.1802 130 -78.3138 131 -78.4004 132 -77.9218 133 -78.8840 134 -78.4680 135 -78.5950 136 -78.7301 137 -78.8944 138 -79.1575 139 -78.6741 140 -78.6591 141 -42.6173 142 -42.1809 143 -41.9305 144 -42.3489 145 -41.9610 146 -42.1728 147 -41.4077 148 -41.6992 149 -42.4132 150 -42.3452 151 -41.9323 152 -41.9662 153 -41.7143 154 -42.4152 155 -41.8368 156 -41.1722 157 -42.6173 158 -42.1777 159 -42.5205 160 -42.1809 161 -42.1689 162 -42.6254 163 -41.6805 164 -42.1784 165 -42.8117 166 -42.1688 167 -42.1929 168 -41.7724 169 -41.6674 170 -42.2636 171 -41.9305 172 -42.6719 173 -42.3489 174 -42.3648 175 -41.4682 176 -42.7228 177 -42.1571 178 -40.8976 179 -41.9610 180 -42.1728 181 -41.4077 182 -41.7925 183 -41.6992 184 -42.4132 185 -42.3452 186 -42.2937 187 -41.9323 188 -41.9662 189 -41.7143 190 -42.1076 191 -42.4152 192 -41.8368 193 -41.1722 194 -42.3097 195 -42.1777 196 -42.5205 197 -42.5659 198 -42.1689 199 -42.6254 200 -42.7553 201 -41.6805 202 -42.1784 203 -42.8117 204 -42.2004 205 -42.1688 206 -42.1929 207 -41.7724 208 -41.9645 209 -41.6674 210 -42.2208 211 -42.2636 212 -42.2237 213 -42.6719 214 -42.3648 215 -41.4682 216 -42.7228 217 -42.1571 218 -40.8976 219 -41.7925 220 -42.2937 221 -42.1076 222 -42.3097 223 -42.5659 224 -42.7553 225 -42.2004 226 -41.9645 227 -42.2208 228 -42.2237 229 -39.3608 230 -38.6351 231 -38.8526 232 -38.7454 233 -38.7657 234 -39.3608 235 -39.1041 236 -38.6351 237 -38.8153 238 -38.8526 239 -38.7454 240 -38.7657 241 -38.7811 242 -39.1041 243 -38.8153 244 -38.7811 245 -96.6139 246 -96.4604 247 -97.0912 248 -96.7773 249 -96.6958 250 -96.6139 251 -97.4110 252 -96.4604 253 -97.2238 254 -97.0912 255 -96.7773 256 -96.6958 257 -96.1356 258 -97.4110 259 -97.2238 260 -96.1356 E-fermi : -3.4141 XC(G=0): -4.1860 alpha+bet : -3.4415 Fermi energy: -3.4140585584 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0626 2.00000 2 -32.0626 2.00000 3 -31.8220 2.00000 4 -31.8220 2.00000 5 -31.5813 2.00000 6 -31.5813 2.00000 7 -31.5502 2.00000 8 -31.5502 2.00000 9 -31.5139 2.00000 10 -31.5139 2.00000 11 -31.4941 2.00000 12 -31.4941 2.00000 13 -31.4689 2.00000 14 -31.4689 2.00000 15 -31.3569 2.00000 16 -31.3569 2.00000 17 -27.3354 2.00000 18 -27.3354 2.00000 19 -27.3094 2.00000 20 -27.3094 2.00000 21 -27.2649 2.00000 22 -27.2649 2.00000 23 -27.1378 2.00000 24 -27.1378 2.00000 25 -27.0439 2.00000 26 -27.0439 2.00000 27 -26.9727 2.00000 28 -26.9727 2.00000 29 -26.4757 2.00000 30 -26.4757 2.00000 31 -26.4372 2.00000 32 -26.4372 2.00000 33 -23.9119 2.00000 34 -23.9119 2.00000 35 -23.8372 2.00000 36 -23.8372 2.00000 37 -23.7455 2.00000 38 -23.7454 2.00000 39 -23.6691 2.00000 40 -23.6683 2.00000 41 -23.5886 2.00000 42 -23.5880 2.00000 43 -23.5800 2.00000 44 -23.5792 2.00000 45 -23.5022 2.00000 46 -23.5004 2.00000 47 -23.4695 2.00000 48 -23.4684 2.00000 49 -23.4385 2.00000 50 -23.4363 2.00000 51 -23.4264 2.00000 52 -23.4211 2.00000 53 -23.4087 2.00000 54 -23.4060 2.00000 55 -23.3958 2.00000 56 -23.3957 2.00000 57 -23.3163 2.00000 58 -23.3162 2.00000 59 -23.3142 2.00000 60 -23.3107 2.00000 61 -23.3050 2.00000 62 -23.3012 2.00000 63 -23.2732 2.00000 64 -23.2731 2.00000 65 -23.2361 2.00000 66 -23.2356 2.00000 67 -23.2052 2.00000 68 -23.2047 2.00000 69 -23.1398 2.00000 70 -23.1398 2.00000 71 -23.1163 2.00000 72 -23.1146 2.00000 73 -23.0940 2.00000 74 -23.0924 2.00000 75 -23.0906 2.00000 76 -23.0883 2.00000 77 -23.0813 2.00000 78 -23.0811 2.00000 79 -23.0595 2.00000 80 -23.0587 2.00000 81 -23.0561 2.00000 82 -23.0558 2.00000 83 -23.0327 2.00000 84 -23.0321 2.00000 85 -23.0207 2.00000 86 -23.0205 2.00000 87 -23.0034 2.00000 88 -23.0028 2.00000 89 -22.9887 2.00000 90 -22.9886 2.00000 91 -22.9025 2.00000 92 -22.9023 2.00000 93 -22.8945 2.00000 94 -22.8945 2.00000 95 -22.8640 2.00000 96 -22.8639 2.00000 97 -22.8356 2.00000 98 -22.8356 2.00000 99 -22.8291 2.00000 100 -22.8291 2.00000 101 -22.8051 2.00000 102 -22.8049 2.00000 103 -22.7768 2.00000 104 -22.7767 2.00000 105 -22.7549 2.00000 106 -22.7549 2.00000 107 -22.7449 2.00000 108 -22.7449 2.00000 109 -22.6766 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0.003280 0.009708 2.52507 5.51373 19.71732 0.018662 -0.006746 -0.019286 1.44031 8.07835 17.43715 0.002647 0.012169 0.014169 6.51584 17.27329 8.32800 0.009978 -0.010724 -0.011957 1.36436 5.31876 20.70380 -0.008159 -0.004314 -0.003296 8.72763 0.39660 10.60294 -0.014262 0.016004 0.013203 7.49309 10.70850 13.39265 0.010350 0.004597 -0.007436 -0.85164 15.03787 11.25416 0.017354 0.006180 -0.000875 7.15427 0.21646 10.68487 0.018696 -0.007749 -0.003027 5.96891 10.88772 13.57127 0.003057 -0.002907 -0.014105 0.03260 14.21388 12.31128 -0.016271 0.046053 -0.003568 1.06663 8.52466 11.77507 -0.001135 -0.003096 0.019803 6.69472 17.09314 13.83232 0.003544 -0.001922 0.004197 0.52860 1.12665 21.15845 0.016067 0.021350 -0.006717 1.27085 8.38578 13.31435 -0.002882 -0.001712 0.000312 6.35693 16.97772 12.30603 0.003340 -0.001888 -0.003848 0.86500 2.55068 20.59806 0.001692 -0.019271 0.006289 2.25241 8.22320 9.11643 -0.005176 0.008603 -0.008941 3.00903 7.16756 8.22446 -0.007699 0.003089 -0.018785 0.56958 24.34181 11.63157 0.007812 -0.002574 0.002669 5.79557 14.29336 13.70694 -0.006455 -0.003053 0.008206 0.26990 24.45300 13.16268 0.005944 0.002786 -0.019727 6.27188 12.79515 13.80968 0.005038 -0.024934 -0.000671 5.01513 19.18355 18.43257 -0.000560 0.020598 -0.004707 -0.02536 21.51518 19.61635 -0.005427 0.010827 0.009971 4.74450 20.75636 18.48970 0.001268 -0.012520 0.001424 0.16696 19.91465 19.96812 0.002697 -0.009819 0.004659 5.95888 19.90149 11.23803 -0.001445 0.001338 0.009319 1.84410 5.48526 14.11927 0.006449 -0.006431 -0.001434 5.99910 13.18768 20.45793 0.008743 -0.035008 0.001729 0.58133 14.94417 17.72408 0.004690 0.013161 0.013293 6.67287 21.19568 11.82034 -0.004438 -0.015320 0.004254 1.05766 4.19299 13.64016 -0.000621 -0.009273 -0.000110 6.48373 14.68261 20.89947 0.006185 0.019198 0.004232 -0.22969 14.33106 16.49611 -0.006274 -0.010585 -0.005045 1.62322 20.54765 16.53387 0.000922 -0.002534 0.000656 6.14899 4.87193 8.85286 -0.039257 0.003280 0.009708 1.47052 18.24668 19.71732 0.018662 -0.006746 -0.019286 4.81160 10.41128 18.27267 0.012375 -0.007063 0.003663 0.38575 20.81130 17.43715 0.002647 0.012169 0.014169 7.57040 4.54034 8.32800 0.009978 -0.010724 -0.011957 0.30980 18.05171 20.70380 -0.008159 -0.004314 -0.003296 6.26822 9.88628 18.45299 -0.008367 0.012019 -0.005409 6.43853 23.44145 13.39265 0.010350 0.004597 -0.007436 0.20291 2.30491 11.25416 0.017354 0.006180 -0.000875 -0.52611 11.59644 15.42915 -0.002387 0.013081 -0.011306 4.91435 23.62067 13.57127 0.003057 -0.002907 -0.014105 1.08716 1.48093 12.31128 -0.016271 0.046053 -0.003568 0.57523 12.65550 15.04746 0.015227 0.000250 -0.000813 0.01207 21.25762 11.77507 -0.001135 -0.003096 0.019803 7.74928 4.36018 13.83232 0.003544 -0.001922 0.004197 -0.52596 13.85961 21.15845 0.016067 0.021350 -0.006717 6.56155 14.60302 16.74220 0.003039 0.002804 -0.002710 0.21629 21.11873 13.31435 -0.002882 -0.001712 0.000312 7.41149 4.24476 12.30603 0.003340 -0.001888 -0.003848 -0.18956 15.28364 20.59806 0.001692 -0.019271 0.006289 6.18148 13.08630 16.95822 0.000809 -0.008290 0.011629 1.19785 20.95615 9.11643 -0.005176 0.008603 -0.008941 5.03952 17.52060 16.88267 0.015043 -0.004448 -0.002770 1.95448 19.90052 8.22446 -0.007699 0.003089 -0.018785 3.59475 18.04245 17.22812 0.001054 -0.004028 0.013686 6.85013 1.56041 13.70694 -0.006455 -0.003053 0.008206 7.32644 0.06220 13.80968 0.005038 -0.024934 -0.000671 6.06969 6.45059 18.43257 -0.000560 0.020598 -0.004707 1.02920 8.78223 19.61635 -0.005427 0.010827 0.009971 5.79906 8.02341 18.48970 0.001268 -0.012520 0.001424 1.22152 7.18170 19.96812 0.002697 -0.009819 0.004659 1.63589 2.21121 17.72408 0.004690 0.013161 0.013293 0.82487 1.59810 16.49611 -0.006274 -0.010585 -0.005045 3.75704 23.14424 18.27267 0.012375 -0.007063 0.003663 5.21367 22.61924 18.45299 -0.008367 0.012019 -0.005409 -1.58067 24.32940 15.42915 -0.002387 0.013081 -0.011306 -0.47933 25.38845 15.04746 0.015227 0.000250 -0.000813 7.61611 1.87007 16.74220 0.003039 0.002804 -0.002710 7.23604 0.35334 16.95822 0.000809 -0.008290 0.011629 6.09408 4.78765 16.88267 0.015043 -0.004448 -0.002770 4.64931 5.30950 17.22812 0.001054 -0.004028 0.013686 8.94332 7.90820 9.17144 0.000365 -0.007343 0.000726 4.75941 9.90701 10.31981 -0.006735 -0.004126 -0.004577 5.82856 6.66877 14.08203 -0.002284 -0.005838 0.000280 1.93343 18.95122 11.26875 -0.000918 0.002109 -0.007759 5.72854 2.57006 18.87402 0.000241 -0.000827 0.005248 7.88876 20.64115 9.17144 0.000365 -0.007343 0.000726 -0.80302 17.44449 16.67079 -0.003909 0.005660 0.002902 3.70485 22.63997 10.31981 -0.006735 -0.004126 -0.004577 2.79112 15.67504 15.32988 0.001107 0.002152 0.000409 4.77401 19.40173 14.08203 -0.002284 -0.005838 0.000280 2.98799 6.21827 11.26875 -0.000918 0.002109 -0.007759 4.67399 15.30302 18.87402 0.000241 -0.000827 0.005248 1.79068 12.70476 18.98571 0.000484 0.000985 0.007540 0.25154 4.71153 16.67079 -0.003909 0.005660 0.002902 3.84568 2.94209 15.32988 0.001107 0.002152 0.000409 0.73612 25.43772 18.98571 0.000484 0.000985 0.007540 1.62667 9.79469 10.33579 -0.007383 -0.007921 0.001066 7.74195 10.36637 11.22275 -0.009221 -0.013223 0.004005 3.11528 5.99789 15.61944 -0.006219 -0.001178 -0.001215 4.70065 19.65220 9.63158 -0.006090 -0.002766 0.008068 2.80952 3.58993 18.36113 0.000632 0.005333 -0.008688 0.57211 22.52765 10.33579 -0.007383 -0.007921 0.001066 5.96818 16.20973 15.51671 -0.003857 -0.006084 0.002151 6.68739 23.09932 11.22275 -0.009221 -0.013223 0.004005 -0.16137 14.91862 14.47431 -0.001865 -0.004053 0.011043 2.06073 18.73084 15.61944 -0.006219 -0.001178 -0.001215 5.75521 6.91924 9.63158 -0.006090 -0.002766 0.008068 1.75497 16.32288 18.36113 0.000632 0.005333 -0.008688 4.52457 12.00871 19.93474 -0.002309 0.004428 0.016968 7.02274 3.47678 15.51671 -0.003857 -0.006084 0.002151 0.89319 2.18567 14.47431 -0.001865 -0.004053 0.011043 3.47001 24.74166 19.93474 -0.002309 0.004428 0.016968 ----------------------------------------------------------------------------------- total drift: 0.063300 -0.017834 0.014928 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6741151146 eV energy without entropy= -1371.6741151146 energy(sigma->0) = -1371.67411511 d Force = 0.2321799E-02[ 0.170E-02, 0.295E-02] d Energy = 0.2318345E-02 0.345E-05 d Force = 0.1652249E+02[ 0.165E+02, 0.165E+02] d Ewald = 0.1652249E+02-0.784E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002318 1 .order -0.002322 -0.002945 -0.001699 (g-gl).g = 0.847E-02 g.g = 0.873E-02 gl.gl = 0.111E-01 g(Force) = 0.873E-02 g(Stress)= 0.000E+00 ortho = 0.206E-03 gamma = 0.76529 trial = 0.33124 opt step = 0.78259 (harmonic = 0.78259) maximal distance =0.00559940 next E = -1371.675276 (d E = -0.00348) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1027046E-02 (-0.8806351E-01) number of electron 1120.0000063 magnetization augmentation part 70.0670973 magnetization free energy = -0.135078020453E+04 energy without entropy= -0.135078020453E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1896998E-02 (-0.2195345E-02) number of electron 1120.0000063 magnetization augmentation part 70.0691840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0229 1.0229 free energy = -0.135078210153E+04 energy without entropy= -0.135078210153E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1611070E-03 (-0.5459937E-04) number of electron 1120.0000063 magnetization augmentation part 70.0678152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 1.0864 1.7000 free energy = -0.135078194042E+04 energy without entropy= -0.135078194042E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3632059E-04 (-0.3332617E-04) number of electron 1120.0000063 magnetization augmentation part 70.0670393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 2.1847 0.9565 0.9565 free energy = -0.135078190410E+04 energy without entropy= -0.135078190410E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1389868E-05 (-0.5036126E-05) number of electron 1120.0000063 magnetization augmentation part 70.0670393 magnetization free energy = -0.135078190271E+04 energy without entropy= -0.135078190271E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4305 2 -42.8058 3 -43.4305 4 -42.8427 5 -42.9603 6 -42.9687 7 -42.7628 8 -42.8058 9 -42.6014 10 -42.8427 11 -42.9603 12 -43.0120 13 -42.9687 14 -42.7628 15 -42.6014 16 -43.0120 17 -98.1067 18 -98.8944 19 -98.7991 20 -98.1198 21 -98.1067 22 -98.6668 23 -98.8735 24 -98.8944 25 -98.7991 26 -98.1198 27 -98.9224 28 -98.6668 29 -98.8735 30 -98.5759 31 -98.9224 32 -98.5759 33 -77.7049 34 -77.9067 35 -77.9189 36 -77.2785 37 -78.8719 38 -77.7049 39 -78.2152 40 -78.5295 41 -78.3780 42 -78.5192 43 -77.6357 44 -78.4159 45 -78.4613 46 -77.4436 47 -78.5438 48 -78.1012 49 -77.9678 50 -77.9067 51 -78.3999 52 -78.4689 53 -77.9189 54 -78.3441 55 -78.6374 56 -78.4455 57 -78.3817 58 -77.7835 59 -77.2785 60 -77.9810 61 -78.1934 62 -78.6750 63 -78.6826 64 -78.9217 65 -78.5806 66 -78.6445 67 -78.4931 68 -77.9615 69 -78.8719 70 -78.8728 71 -79.2799 72 -78.6416 73 -78.7416 74 -78.8545 75 -78.1772 76 -78.2152 77 -78.5295 78 -78.1801 79 -78.3780 80 -78.5192 81 -77.6357 82 -78.5089 83 -78.4159 84 -78.4613 85 -77.4436 86 -78.4521 87 -78.5438 88 -78.1012 89 -77.9678 90 -78.5576 91 -78.3999 92 -78.4689 93 -78.1727 94 -78.3441 95 -78.6374 96 -78.3119 97 -78.4455 98 -78.3817 99 -77.7835 100 -78.4029 101 -77.9810 102 -78.1934 103 -77.9159 104 -78.6750 105 -78.8823 106 -78.4693 107 -78.5958 108 -78.6826 109 -78.9217 110 -78.5806 111 -78.7282 112 -78.6445 113 -78.4931 114 -77.9615 115 -78.8927 116 -78.8728 117 -79.2799 118 -79.1576 119 -78.6416 120 -78.7416 121 -78.8545 122 -78.6707 123 -78.1772 124 -78.6583 125 -78.1801 126 -78.5089 127 -78.4522 128 -78.5576 129 -78.1727 130 -78.3119 131 -78.4029 132 -77.9159 133 -78.8823 134 -78.4693 135 -78.5958 136 -78.7282 137 -78.8927 138 -79.1576 139 -78.6707 140 -78.6583 141 -42.6231 142 -42.1795 143 -41.9315 144 -42.3483 145 -41.9586 146 -42.1671 147 -41.4011 148 -41.6984 149 -42.4122 150 -42.3540 151 -41.9303 152 -41.9721 153 -41.7220 154 -42.4105 155 -41.8314 156 -41.1603 157 -42.6231 158 -42.1745 159 -42.5201 160 -42.1795 161 -42.1708 162 -42.6254 163 -41.6825 164 -42.1787 165 -42.8092 166 -42.1615 167 -42.1833 168 -41.7715 169 -41.6690 170 -42.2651 171 -41.9315 172 -42.6719 173 -42.3483 174 -42.3557 175 -41.4679 176 -42.7272 177 -42.1623 178 -40.8993 179 -41.9586 180 -42.1671 181 -41.4011 182 -41.7922 183 -41.6984 184 -42.4122 185 -42.3540 186 -42.2901 187 -41.9303 188 -41.9721 189 -41.7220 190 -42.1066 191 -42.4105 192 -41.8314 193 -41.1603 194 -42.3107 195 -42.1745 196 -42.5201 197 -42.5677 198 -42.1708 199 -42.6254 200 -42.7493 201 -41.6825 202 -42.1787 203 -42.8092 204 -42.1965 205 -42.1615 206 -42.1833 207 -41.7715 208 -41.9634 209 -41.6690 210 -42.2228 211 -42.2651 212 -42.2193 213 -42.6719 214 -42.3557 215 -41.4679 216 -42.7272 217 -42.1623 218 -40.8993 219 -41.7922 220 -42.2901 221 -42.1066 222 -42.3107 223 -42.5677 224 -42.7493 225 -42.1965 226 -41.9634 227 -42.2228 228 -42.2193 229 -39.3619 230 -38.6362 231 -38.8488 232 -38.7409 233 -38.7629 234 -39.3619 235 -39.1020 236 -38.6362 237 -38.8132 238 -38.8488 239 -38.7409 240 -38.7629 241 -38.7803 242 -39.1020 243 -38.8132 244 -38.7803 245 -96.6149 246 -96.4597 247 -97.0893 248 -96.7753 249 -96.6933 250 -96.6149 251 -97.4076 252 -96.4597 253 -97.2225 254 -97.0893 255 -96.7753 256 -96.6933 257 -96.1348 258 -97.4076 259 -97.2225 260 -96.1348 E-fermi : -3.4115 XC(G=0): -4.1836 alpha+bet : -3.4415 Fermi energy: -3.4115426011 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0637 2.00000 2 -32.0637 2.00000 3 -31.8200 2.00000 4 -31.8200 2.00000 5 -31.5775 2.00000 6 -31.5775 2.00000 7 -31.5480 2.00000 8 -31.5480 2.00000 9 -31.5131 2.00000 10 -31.5131 2.00000 11 -31.4913 2.00000 12 -31.4913 2.00000 13 -31.4646 2.00000 14 -31.4646 2.00000 15 -31.3579 2.00000 16 -31.3579 2.00000 17 -27.3326 2.00000 18 -27.3326 2.00000 19 -27.3078 2.00000 20 -27.3078 2.00000 21 -27.2623 2.00000 22 -27.2623 2.00000 23 -27.1367 2.00000 24 -27.1367 2.00000 25 -27.0395 2.00000 26 -27.0395 2.00000 27 -26.9706 2.00000 28 -26.9706 2.00000 29 -26.4712 2.00000 30 -26.4712 2.00000 31 -26.4328 2.00000 32 -26.4328 2.00000 33 -23.9118 2.00000 34 -23.9118 2.00000 35 -23.8353 2.00000 36 -23.8353 2.00000 37 -23.7440 2.00000 38 -23.7439 2.00000 39 -23.6682 2.00000 40 -23.6674 2.00000 41 -23.5852 2.00000 42 -23.5846 2.00000 43 -23.5788 2.00000 44 -23.5779 2.00000 45 -23.5028 2.00000 46 -23.5012 2.00000 47 -23.4673 2.00000 48 -23.4663 2.00000 49 -23.4369 2.00000 50 -23.4346 2.00000 51 -23.4248 2.00000 52 -23.4195 2.00000 53 -23.4068 2.00000 54 -23.4040 2.00000 55 -23.3940 2.00000 56 -23.3939 2.00000 57 -23.3138 2.00000 58 -23.3138 2.00000 59 -23.3124 2.00000 60 -23.3086 2.00000 61 -23.3045 2.00000 62 -23.3003 2.00000 63 -23.2734 2.00000 64 -23.2733 2.00000 65 -23.2367 2.00000 66 -23.2362 2.00000 67 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0.011011 0.018219 0.011315 6.51498 17.27381 8.32798 -0.013381 -0.020155 -0.005925 1.36389 5.31921 20.70300 0.018728 0.019078 -0.011714 8.72788 0.39758 10.60423 0.005229 0.008777 0.017749 7.49389 10.70902 13.39243 0.002486 0.007370 0.000321 -0.85201 15.03920 11.25400 0.007455 0.016250 -0.003084 7.15503 0.21633 10.68465 0.019464 -0.005670 -0.004669 5.96967 10.88737 13.57113 0.003268 -0.002871 -0.014459 0.03162 14.21711 12.31229 -0.013967 0.042791 0.007517 1.06648 8.52417 11.77600 -0.000898 0.000677 0.015807 6.69460 17.09274 13.83240 0.002139 -0.007990 0.018714 0.52975 1.12695 21.15836 0.017579 0.022521 -0.009456 1.27092 8.38575 13.31545 -0.009372 -0.010315 -0.014257 6.35686 16.97724 12.30609 0.014965 0.010480 0.009447 0.86512 2.55088 20.59756 0.003998 -0.018090 0.005964 2.25150 8.22332 9.11527 -0.004507 0.003573 -0.008475 3.00811 7.16775 8.22304 -0.011312 0.003203 -0.015533 0.57059 24.34154 11.63108 0.006707 -0.005659 -0.002728 5.79537 14.29241 13.70778 -0.006072 0.004320 0.011300 0.27028 24.45343 13.16186 0.005407 0.002066 -0.018547 6.27168 12.79406 13.80982 -0.008815 -0.009431 -0.015118 5.01522 19.18343 18.43256 0.000845 0.022636 -0.005522 -0.02522 21.51553 19.61752 0.001830 0.023522 0.008846 4.74505 20.75628 18.49071 -0.007291 -0.002761 -0.005649 0.16740 19.91486 19.96736 0.008768 -0.011206 0.008613 5.95861 19.90119 11.23895 0.002714 0.002376 0.012796 1.84439 5.48475 14.11888 0.001230 -0.010161 -0.007396 6.00046 13.18627 20.45889 0.016627 -0.025356 0.000516 0.58161 14.94437 17.72414 0.005606 0.018121 0.013462 6.67299 21.19512 11.82109 -0.004092 -0.012596 0.003956 1.05777 4.19240 13.64010 -0.002066 -0.016649 0.001414 6.48376 14.68163 20.89824 -0.004877 0.056068 0.024096 -0.22979 14.32986 16.49657 -0.003453 -0.008002 0.003665 1.62275 20.54696 16.53396 0.004611 -0.003534 -0.001679 6.14797 4.87261 8.85251 -0.055991 0.026733 0.021293 1.47053 18.24770 19.71727 0.038214 -0.023839 -0.044699 4.81121 10.41083 18.27342 0.016879 -0.008634 0.000498 0.38621 20.81200 17.43782 0.011011 0.018219 0.011315 7.56954 4.54086 8.32798 -0.013381 -0.020155 -0.005925 0.30933 18.05216 20.70300 0.018728 0.019078 -0.011714 6.26801 9.88630 18.45326 -0.000640 0.014530 -0.001655 6.43933 23.44197 13.39243 0.002486 0.007370 0.000321 0.20255 2.30625 11.25400 0.007455 0.016250 -0.003084 -0.52554 11.59701 15.42786 -0.006388 0.012645 -0.008722 4.91511 23.62033 13.57113 0.003268 -0.002871 -0.014459 1.08618 1.48416 12.31229 -0.013967 0.042791 0.007517 0.57690 12.65570 15.04699 0.010300 -0.021335 -0.000074 0.01193 21.25712 11.77600 -0.000898 0.000677 0.015807 7.74915 4.35978 13.83240 0.002139 -0.007990 0.018714 -0.52481 13.85990 21.15836 0.017579 0.022521 -0.009456 6.56189 14.60270 16.74208 0.000785 -0.001026 -0.001819 0.21636 21.11870 13.31545 -0.009372 -0.010315 -0.014257 7.41142 4.24429 12.30609 0.014965 0.010480 0.009447 -0.18944 15.28384 20.59756 0.003998 -0.018090 0.005964 6.18168 13.08569 16.95903 -0.002672 -0.007921 0.007613 1.19694 20.95628 9.11527 -0.004507 0.003573 -0.008475 5.03984 17.52042 16.88278 0.021268 -0.008697 -0.012804 1.95356 19.90070 8.22304 -0.011312 0.003203 -0.015533 3.59473 18.04180 17.22862 0.014895 -0.006390 0.018388 6.84993 1.55945 13.70778 -0.006072 0.004320 0.011300 7.32624 0.06111 13.80982 -0.008815 -0.009431 -0.015118 6.06977 6.45047 18.43256 0.000845 0.022636 -0.005522 1.02934 8.78258 19.61752 0.001830 0.023522 0.008846 5.79961 8.02332 18.49071 -0.007291 -0.002761 -0.005649 1.22196 7.18190 19.96736 0.008768 -0.011206 0.008613 1.63617 2.21141 17.72414 0.005606 0.018121 0.013462 0.82476 1.59690 16.49657 -0.003453 -0.008002 0.003665 3.75665 23.14379 18.27342 0.016879 -0.008634 0.000498 5.21345 22.61925 18.45326 -0.000640 0.014530 -0.001655 -1.58010 24.32996 15.42786 -0.006388 0.012645 -0.008722 -0.47766 25.38865 15.04699 0.010300 -0.021335 -0.000074 7.61645 1.86975 16.74208 0.000785 -0.001026 -0.001819 7.23624 0.35273 16.95903 -0.002672 -0.007921 0.007613 6.09439 4.78747 16.88278 0.021268 -0.008697 -0.012804 4.64929 5.30884 17.22862 0.014895 -0.006390 0.018388 8.94388 7.90764 9.17138 -0.002320 -0.007191 0.003020 4.75840 9.90707 10.31923 -0.005938 -0.007079 -0.002928 5.82827 6.66829 14.08172 -0.002202 -0.006630 0.001436 1.93338 18.95140 11.26749 -0.001040 0.001374 -0.003945 5.72821 2.57007 18.87403 0.002261 -0.000797 0.006206 7.88932 20.64060 9.17138 -0.002320 -0.007191 0.003020 -0.80312 17.44504 16.67077 -0.004429 0.003917 0.002232 3.70384 22.64003 10.31923 -0.005938 -0.007079 -0.002928 2.79101 15.67578 15.32969 0.002570 -0.000793 0.001080 4.77372 19.40124 14.08172 -0.002202 -0.006630 0.001436 2.98794 6.21845 11.26749 -0.001040 0.001374 -0.003945 4.67365 15.30303 18.87403 0.002261 -0.000797 0.006206 1.79081 12.70502 18.98591 0.000341 0.000797 0.007230 0.25144 4.71208 16.67077 -0.004429 0.003917 0.002232 3.84557 2.94283 15.32969 0.002570 -0.000793 0.001080 0.73625 25.43797 18.98591 0.000341 0.000797 0.007230 1.62593 9.79427 10.33606 -0.006051 -0.008462 -0.001613 7.74113 10.36549 11.22307 -0.009462 -0.011210 0.003736 3.11444 5.99799 15.61973 -0.005120 -0.001554 -0.001620 4.69951 19.65184 9.63229 -0.003203 -0.000422 0.008301 2.80956 3.59065 18.36093 0.001100 0.005623 -0.009003 0.57137 22.52723 10.33606 -0.006051 -0.008462 -0.001613 5.96823 16.20961 15.51661 -0.004828 -0.007736 0.003416 6.68657 23.09845 11.22307 -0.009462 -0.011210 0.003736 -0.16183 14.91872 14.47492 -0.000351 -0.006625 0.010818 2.05989 18.73095 15.61973 -0.005120 -0.001554 -0.001620 5.75407 6.91888 9.63229 -0.003203 -0.000422 0.008301 1.75501 16.32360 18.36093 0.001100 0.005623 -0.009003 4.52487 12.00927 19.93621 -0.002862 0.003273 0.016051 7.02279 3.47665 15.51661 -0.004828 -0.007736 0.003416 0.89273 2.18576 14.47492 -0.000351 -0.006625 0.010818 3.47031 24.74223 19.93621 -0.002862 0.003273 0.016051 ----------------------------------------------------------------------------------- total drift: 0.068580 -0.018522 0.014685 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6752518945 eV energy without entropy= -1371.6752518945 energy(sigma->0) = -1371.67525189 d Force = 0.1157127E-02[-0.233E-06, 0.231E-02] d Energy = 0.1136780E-02 0.203E-04 d Force = 0.2251586E+02[ 0.225E+02, 0.225E+02] d Ewald = 0.2251586E+02-0.194E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2162661E-02 (-0.1984752E-01) number of electron 1120.0000064 magnetization augmentation part 70.0670700 magnetization free energy = -0.135078406676E+04 energy without entropy= -0.135078406676E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4169573E-03 (-0.4736026E-03) number of electron 1120.0000064 magnetization augmentation part 70.0674151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9117 0.9117 free energy = -0.135078448372E+04 energy without entropy= -0.135078448372E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1990052E-04 (-0.1001631E-04) number of electron 1120.0000064 magnetization augmentation part 70.0672874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2864 1.0925 1.4803 free energy = -0.135078446382E+04 energy without entropy= -0.135078446382E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3462119E-05 (-0.6659152E-05) number of electron 1120.0000064 magnetization augmentation part 70.0672874 magnetization free energy = -0.135078446036E+04 energy without entropy= -0.135078446036E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4300 2 -42.8055 3 -43.4300 4 -42.8427 5 -42.9621 6 -42.9687 7 -42.7633 8 -42.8055 9 -42.6007 10 -42.8427 11 -42.9621 12 -43.0114 13 -42.9687 14 -42.7633 15 -42.6007 16 -43.0114 17 -98.1061 18 -98.8941 19 -98.7987 20 -98.1190 21 -98.1061 22 -98.6651 23 -98.8732 24 -98.8941 25 -98.7987 26 -98.1190 27 -98.9218 28 -98.6651 29 -98.8732 30 -98.5761 31 -98.9218 32 -98.5761 33 -77.7073 34 -77.9080 35 -77.9202 36 -77.2734 37 -78.8733 38 -77.7073 39 -78.2144 40 -78.5291 41 -78.3776 42 -78.5188 43 -77.6345 44 -78.4155 45 -78.4611 46 -77.4452 47 -78.5443 48 -78.0997 49 -77.9663 50 -77.9080 51 -78.3991 52 -78.4672 53 -77.9202 54 -78.3422 55 -78.6378 56 -78.4438 57 -78.3825 58 -77.7842 59 -77.2734 60 -77.9804 61 -78.1938 62 -78.6747 63 -78.6824 64 -78.9208 65 -78.5800 66 -78.6441 67 -78.4919 68 -77.9610 69 -78.8733 70 -78.8731 71 -79.2805 72 -78.6407 73 -78.7406 74 -78.8549 75 -78.1779 76 -78.2144 77 -78.5291 78 -78.1798 79 -78.3776 80 -78.5188 81 -77.6345 82 -78.5074 83 -78.4155 84 -78.4611 85 -77.4452 86 -78.4519 87 -78.5443 88 -78.0997 89 -77.9663 90 -78.5575 91 -78.3991 92 -78.4672 93 -78.1734 94 -78.3422 95 -78.6378 96 -78.3109 97 -78.4438 98 -78.3825 99 -77.7842 100 -78.4027 101 -77.9804 102 -78.1938 103 -77.9154 104 -78.6747 105 -78.8821 106 -78.4699 107 -78.5954 108 -78.6824 109 -78.9208 110 -78.5800 111 -78.7275 112 -78.6441 113 -78.4919 114 -77.9610 115 -78.8932 116 -78.8731 117 -79.2805 118 -79.1576 119 -78.6407 120 -78.7406 121 -78.8549 122 -78.6695 123 -78.1779 124 -78.6581 125 -78.1798 126 -78.5074 127 -78.4519 128 -78.5575 129 -78.1734 130 -78.3109 131 -78.4027 132 -77.9154 133 -78.8821 134 -78.4699 135 -78.5954 136 -78.7275 137 -78.8932 138 -79.1576 139 -78.6695 140 -78.6581 141 -42.6243 142 -42.1810 143 -41.9317 144 -42.3488 145 -41.9585 146 -42.1657 147 -41.3992 148 -41.6986 149 -42.4106 150 -42.3513 151 -41.9290 152 -41.9698 153 -41.7173 154 -42.4104 155 -41.8310 156 -41.1575 157 -42.6243 158 -42.1731 159 -42.5218 160 -42.1810 161 -42.1706 162 -42.6273 163 -41.6832 164 -42.1772 165 -42.8100 166 -42.1609 167 -42.1825 168 -41.7731 169 -41.6688 170 -42.2655 171 -41.9317 172 -42.6710 173 -42.3488 174 -42.3537 175 -41.4694 176 -42.7278 177 -42.1631 178 -40.8987 179 -41.9585 180 -42.1657 181 -41.3992 182 -41.7909 183 -41.6986 184 -42.4106 185 -42.3513 186 -42.2895 187 -41.9290 188 -41.9698 189 -41.7173 190 -42.1087 191 -42.4104 192 -41.8310 193 -41.1575 194 -42.3114 195 -42.1731 196 -42.5218 197 -42.5670 198 -42.1706 199 -42.6273 200 -42.7497 201 -41.6832 202 -42.1772 203 -42.8100 204 -42.1950 205 -42.1609 206 -42.1825 207 -41.7731 208 -41.9632 209 -41.6688 210 -42.2214 211 -42.2655 212 -42.2206 213 -42.6710 214 -42.3537 215 -41.4694 216 -42.7278 217 -42.1631 218 -40.8987 219 -41.7909 220 -42.2895 221 -42.1087 222 -42.3114 223 -42.5670 224 -42.7497 225 -42.1950 226 -41.9632 227 -42.2214 228 -42.2206 229 -39.3621 230 -38.6361 231 -38.8478 232 -38.7394 233 -38.7627 234 -39.3621 235 -39.1015 236 -38.6361 237 -38.8128 238 -38.8478 239 -38.7394 240 -38.7627 241 -38.7804 242 -39.1015 243 -38.8128 244 -38.7803 245 -96.6150 246 -96.4596 247 -97.0887 248 -96.7748 249 -96.6936 250 -96.6150 251 -97.4074 252 -96.4596 253 -97.2222 254 -97.0887 255 -96.7748 256 -96.6936 257 -96.1346 258 -97.4074 259 -97.2222 260 -96.1346 E-fermi : -3.4138 XC(G=0): -4.1852 alpha+bet : -3.4415 Fermi energy: -3.4137738543 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0639 2.00000 2 -32.0639 2.00000 3 -31.8194 2.00000 4 -31.8194 2.00000 5 -31.5766 2.00000 6 -31.5766 2.00000 7 -31.5477 2.00000 8 -31.5477 2.00000 9 -31.5131 2.00000 10 -31.5131 2.00000 11 -31.4912 2.00000 12 -31.4912 2.00000 13 -31.4631 2.00000 14 -31.4631 2.00000 15 -31.3579 2.00000 16 -31.3579 2.00000 17 -27.3320 2.00000 18 -27.3320 2.00000 19 -27.3072 2.00000 20 -27.3072 2.00000 21 -27.2617 2.00000 22 -27.2617 2.00000 23 -27.1368 2.00000 24 -27.1368 2.00000 25 -27.0386 2.00000 26 -27.0385 2.00000 27 -26.9697 2.00000 28 -26.9697 2.00000 29 -26.4713 2.00000 30 -26.4713 2.00000 31 -26.4330 2.00000 32 -26.4330 2.00000 33 -23.9137 2.00000 34 -23.9137 2.00000 35 -23.8349 2.00000 36 -23.8349 2.00000 37 -23.7434 2.00000 38 -23.7433 2.00000 39 -23.6689 2.00000 40 -23.6681 2.00000 41 -23.5842 2.00000 42 -23.5835 2.00000 43 -23.5797 2.00000 44 -23.5787 2.00000 45 -23.5037 2.00000 46 -23.5022 2.00000 47 -23.4667 2.00000 48 -23.4659 2.00000 49 -23.4365 2.00000 50 -23.4342 2.00000 51 -23.4244 2.00000 52 -23.4190 2.00000 53 -23.4061 2.00000 54 -23.4033 2.00000 55 -23.3933 2.00000 56 -23.3932 2.00000 57 -23.3130 2.00000 58 -23.3127 2.00000 59 -23.3120 2.00000 60 -23.3084 2.00000 61 -23.3045 2.00000 62 -23.3003 2.00000 63 -23.2719 2.00000 64 -23.2718 2.00000 65 -23.2363 2.00000 66 -23.2359 2.00000 67 -23.2037 2.00000 68 -23.2032 2.00000 69 -23.1392 2.00000 70 -23.1389 2.00000 71 -23.1144 2.00000 72 -23.1127 2.00000 73 -23.0936 2.00000 74 -23.0928 2.00000 75 -23.0871 2.00000 76 -23.0847 2.00000 77 -23.0774 2.00000 78 -23.0766 2.00000 79 -23.0604 2.00000 80 -23.0596 2.00000 81 -23.0531 2.00000 82 -23.0528 2.00000 83 -23.0252 2.00000 84 -23.0245 2.00000 85 -23.0154 2.00000 86 -23.0151 2.00000 87 -23.0011 2.00000 88 -23.0005 2.00000 89 -22.9856 2.00000 90 -22.9855 2.00000 91 -22.9042 2.00000 92 -22.9040 2.00000 93 -22.8927 2.00000 94 -22.8927 2.00000 95 -22.8612 2.00000 96 -22.8612 2.00000 97 -22.8375 2.00000 98 -22.8375 2.00000 99 -22.8248 2.00000 100 -22.8248 2.00000 101 -22.8071 2.00000 102 -22.8070 2.00000 103 -22.7769 2.00000 104 -22.7768 2.00000 105 -22.7540 2.00000 106 -22.7539 2.00000 107 -22.7398 2.00000 108 -22.7397 2.00000 109 -22.6702 2.00000 110 -22.6702 2.00000 111 -22.5614 2.00000 112 -22.5611 2.00000 113 -22.4077 2.00000 114 -22.4076 2.00000 115 -22.3573 2.00000 116 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0.017823 0.012374 6.51452 17.27394 8.32793 -0.011578 -0.016659 -0.005715 1.36377 5.31952 20.70256 0.022390 0.022857 -0.012139 8.72802 0.39809 10.60492 0.005873 0.009977 0.016648 7.49427 10.70930 13.39233 -0.000652 0.008353 0.003749 -0.85214 15.03991 11.25391 0.002693 0.020548 -0.004460 7.15549 0.21624 10.68452 0.017560 -0.005726 -0.005168 5.97003 10.88720 13.57099 0.004537 -0.002987 -0.012903 0.03109 14.21884 12.31280 -0.012173 0.040220 0.015820 1.06641 8.52394 11.77652 -0.000893 0.001991 0.014048 6.69455 17.09251 13.83254 0.002628 -0.007399 0.017140 0.53038 1.12721 21.15826 0.016686 0.020221 -0.007729 1.27090 8.38568 13.31588 -0.008632 -0.009141 -0.012406 6.35692 16.97708 12.30617 0.014008 0.009374 0.007810 0.86520 2.55087 20.59736 0.005001 -0.012123 0.006105 2.25105 8.22340 9.11469 -0.004423 -0.000363 -0.008841 3.00763 7.16785 8.22229 -0.012980 0.003120 -0.014312 0.57109 24.34139 11.63084 0.006782 -0.005637 -0.003553 5.79524 14.29200 13.70823 -0.006211 0.002768 0.010719 0.27048 24.45364 13.16138 0.003987 0.000464 -0.015237 6.27155 12.79351 13.80980 -0.010805 -0.006154 -0.017596 5.01526 19.18350 18.43253 0.000806 0.018759 -0.006942 -0.02515 21.51582 19.61811 0.002630 0.024197 0.008693 4.74526 20.75622 18.49114 -0.006649 -0.003091 -0.005622 0.16765 19.91488 19.96706 0.010492 -0.011378 0.010323 5.95850 19.90106 11.23945 0.003390 0.001909 0.012852 1.84453 5.48446 14.11866 0.000711 -0.010281 -0.007889 6.00118 13.18547 20.45933 0.017543 -0.022886 -0.000310 0.58176 14.94456 17.72425 0.003197 0.016662 0.011359 6.67302 21.19479 11.82146 -0.003559 -0.010597 0.003872 1.05781 4.19204 13.64007 -0.001694 -0.013914 0.000868 6.48375 14.68150 20.89782 -0.001316 0.046190 0.020728 -0.22986 14.32926 16.49680 -0.002665 -0.006097 0.004206 1.62256 20.54662 16.53399 0.004222 -0.001690 -0.001104 6.14718 4.87307 8.85248 -0.050922 0.023873 0.019873 1.47076 18.24803 19.71699 0.030669 -0.015703 -0.032890 4.81112 10.41058 18.27378 0.013278 -0.004999 0.001221 0.38648 20.81242 17.43819 0.010322 0.017823 0.012374 7.56907 4.54098 8.32793 -0.011578 -0.016659 -0.005715 0.30922 18.05247 20.70256 0.022390 0.022857 -0.012139 6.26791 9.88639 18.45338 0.000213 0.014640 -0.001522 6.43971 23.44225 13.39233 -0.000652 0.008353 0.003749 0.20242 2.30695 11.25391 0.002693 0.020548 -0.004460 -0.52532 11.59734 15.42722 -0.001895 0.012835 -0.009951 4.91548 23.62015 13.57099 0.004537 -0.002987 -0.012903 1.08565 1.48588 12.31280 -0.012173 0.040220 0.015820 0.57772 12.65567 15.04678 0.009975 -0.021185 0.000116 0.01185 21.25690 11.77652 -0.000893 0.001991 0.014048 7.74911 4.35955 13.83254 0.002628 -0.007399 0.017140 -0.52418 13.86016 21.15826 0.016686 0.020221 -0.007729 6.56206 14.60255 16.74201 -0.000231 -0.003774 -0.001440 0.21635 21.11863 13.31588 -0.008632 -0.009141 -0.012406 7.41148 4.24413 12.30617 0.014008 0.009374 0.007810 -0.18936 15.28383 20.59736 0.005001 -0.012123 0.006105 6.18176 13.08536 16.95945 -0.005335 -0.008925 0.004483 1.19649 20.95636 9.11469 -0.004423 -0.000363 -0.008841 5.04010 17.52029 16.88276 0.017797 -0.007114 -0.010444 1.95307 19.90081 8.22229 -0.012980 0.003120 -0.014312 3.59480 18.04146 17.22895 0.011202 -0.005980 0.015558 6.84980 1.55904 13.70823 -0.006211 0.002768 0.010719 7.32610 0.06056 13.80980 -0.010805 -0.006154 -0.017596 6.06982 6.45054 18.43253 0.000806 0.018759 -0.006942 1.02941 8.78287 19.61811 0.002630 0.024197 0.008693 5.79982 8.02327 18.49114 -0.006649 -0.003091 -0.005622 1.22221 7.18193 19.96706 0.010492 -0.011378 0.010323 1.63632 2.21161 17.72425 0.003197 0.016662 0.011359 0.82469 1.59630 16.49680 -0.002665 -0.006097 0.004206 3.75656 23.14353 18.27378 0.013278 -0.004999 0.001221 5.21335 22.61934 18.45338 0.000213 0.014640 -0.001522 -1.57988 24.33030 15.42722 -0.001895 0.012835 -0.009951 -0.47684 25.38863 15.04678 0.009975 -0.021185 0.000116 7.61662 1.86959 16.74201 -0.000231 -0.003774 -0.001440 7.23632 0.35241 16.95945 -0.005335 -0.008925 0.004483 6.09466 4.78734 16.88276 0.017797 -0.007114 -0.010444 4.64936 5.30850 17.22895 0.011202 -0.005980 0.015558 8.94413 7.90735 9.17137 -0.003724 -0.007820 0.003431 4.75790 9.90706 10.31894 -0.006320 -0.007166 -0.002935 5.82813 6.66803 14.08160 -0.001948 -0.006600 0.002152 1.93335 18.95149 11.26689 -0.002210 0.001461 -0.002210 5.72807 2.57007 18.87407 0.002800 -0.001102 0.006761 7.88957 20.64030 9.17137 -0.003724 -0.007820 0.003431 -0.80319 17.44531 16.67077 -0.004837 0.003698 0.002135 3.70334 22.64002 10.31894 -0.006320 -0.007166 -0.002935 2.79097 15.67612 15.32961 0.002539 -0.001569 0.000591 4.77357 19.40099 14.08160 -0.001948 -0.006600 0.002152 2.98791 6.21854 11.26689 -0.002210 0.001461 -0.002210 4.67351 15.30303 18.87407 0.002800 -0.001102 0.006761 1.79087 12.70514 18.98605 0.000310 0.000308 0.006995 0.25137 4.71236 16.67077 -0.004837 0.003698 0.002135 3.84553 2.94316 15.32961 0.002539 -0.001569 0.000591 0.73631 25.43810 18.98605 0.000310 0.000308 0.006995 1.62555 9.79403 10.33617 -0.004924 -0.008173 -0.002547 7.74070 10.36502 11.22323 -0.008552 -0.009677 0.003087 3.11403 5.99804 15.61985 -0.004368 -0.001710 -0.002614 4.69897 19.65167 9.63266 -0.000966 0.000578 0.008878 2.80959 3.59101 18.36079 0.000943 0.005466 -0.008459 0.57099 22.52698 10.33617 -0.004924 -0.008173 -0.002547 5.96822 16.20951 15.51658 -0.004951 -0.007790 0.003546 6.68614 23.09798 11.22323 -0.008552 -0.009677 0.003087 -0.16205 14.91872 14.47526 -0.000046 -0.006954 0.009708 2.05947 18.73099 15.61985 -0.004368 -0.001710 -0.002614 5.75353 6.91871 9.63266 -0.000966 0.000578 0.008878 1.75503 16.32396 18.36079 0.000943 0.005466 -0.008459 4.52499 12.00955 19.93697 -0.004267 0.001779 0.014888 7.02278 3.47655 15.51658 -0.004951 -0.007790 0.003546 0.89251 2.18577 14.47526 -0.000046 -0.006954 0.009708 3.47043 24.74251 19.93697 -0.004267 0.001779 0.014888 ----------------------------------------------------------------------------------- total drift: 0.072042 -0.011000 0.030553 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6769088561 eV energy without entropy= -1371.6769088561 energy(sigma->0) = -1371.67690886 d Force = 0.1607954E-02[ 0.144E-02, 0.178E-02] d Energy = 0.1656962E-02-0.490E-04 d Force = 0.9496783E+01[ 0.950E+01, 0.950E+01] d Ewald = 0.9496783E+01 0.177E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001657 1 .order -0.001608 -0.001781 -0.001435 (g-gl).g = 0.154E-01 g.g = 0.151E-01 gl.gl = 0.873E-02 g(Force) = 0.151E-01 g(Stress)= 0.000E+00 ortho =-0.517E-06 gamma = 1.76304 trial = 0.11757 opt step = 0.47027 (harmonic = 0.60650) maximal distance =0.00690299 next E = -1371.679845 (d E = -0.00459) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2806065E-02 (-0.1791552E+00) number of electron 1120.0000066 magnetization augmentation part 70.0662160 magnetization free energy = -0.135078726989E+04 energy without entropy= -0.135078726989E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3698883E-02 (-0.4216625E-02) number of electron 1120.0000066 magnetization augmentation part 70.0669874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9129 0.9129 free energy = -0.135079096877E+04 energy without entropy= -0.135079096877E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2138742E-03 (-0.9392535E-04) number of electron 1120.0000066 magnetization augmentation part 70.0663924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 1.1027 1.4564 free energy = -0.135079075489E+04 energy without entropy= -0.135079075489E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.6894222E-04 (-0.6227542E-04) number of electron 1120.0000066 magnetization augmentation part 70.0660204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 1.8441 0.9723 0.9723 free energy = -0.135079068595E+04 energy without entropy= -0.135079068595E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.8649367E-06 (-0.9945859E-05) number of electron 1120.0000066 magnetization augmentation part 70.0660204 magnetization free energy = -0.135079068509E+04 energy without entropy= -0.135079068509E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4292 2 -42.8060 3 -43.4292 4 -42.8430 5 -42.9679 6 -42.9688 7 -42.7643 8 -42.8060 9 -42.6003 10 -42.8430 11 -42.9679 12 -43.0105 13 -42.9688 14 -42.7643 15 -42.6003 16 -43.0105 17 -98.1042 18 -98.8933 19 -98.7984 20 -98.1196 21 -98.1042 22 -98.6626 23 -98.8734 24 -98.8933 25 -98.7984 26 -98.1196 27 -98.9212 28 -98.6626 29 -98.8734 30 -98.5762 31 -98.9212 32 -98.5762 33 -77.7116 34 -77.9087 35 -77.9257 36 -77.2578 37 -78.8780 38 -77.7116 39 -78.2131 40 -78.5310 41 -78.3779 42 -78.5183 43 -77.6319 44 -78.4150 45 -78.4633 46 -77.4496 47 -78.5451 48 -78.0957 49 -77.9640 50 -77.9087 51 -78.3945 52 -78.4592 53 -77.9257 54 -78.3381 55 -78.6411 56 -78.4393 57 -78.3836 58 -77.7887 59 -77.2578 60 -77.9813 61 -78.1970 62 -78.6741 63 -78.6836 64 -78.9190 65 -78.5813 66 -78.6439 67 -78.4874 68 -77.9607 69 -78.8780 70 -78.8746 71 -79.2817 72 -78.6382 73 -78.7392 74 -78.8587 75 -78.1800 76 -78.2131 77 -78.5310 78 -78.1812 79 -78.3779 80 -78.5183 81 -77.6319 82 -78.5028 83 -78.4150 84 -78.4633 85 -77.4496 86 -78.4514 87 -78.5451 88 -78.0957 89 -77.9640 90 -78.5594 91 -78.3945 92 -78.4592 93 -78.1749 94 -78.3381 95 -78.6411 96 -78.3062 97 -78.4393 98 -78.3836 99 -77.7887 100 -78.4037 101 -77.9813 102 -78.1970 103 -77.9161 104 -78.6741 105 -78.8819 106 -78.4733 107 -78.5941 108 -78.6836 109 -78.9190 110 -78.5813 111 -78.7268 112 -78.6439 113 -78.4874 114 -77.9607 115 -78.8954 116 -78.8746 117 -79.2817 118 -79.1588 119 -78.6382 120 -78.7392 121 -78.8587 122 -78.6669 123 -78.1800 124 -78.6590 125 -78.1812 126 -78.5028 127 -78.4514 128 -78.5594 129 -78.1749 130 -78.3062 131 -78.4037 132 -77.9161 133 -78.8819 134 -78.4733 135 -78.5941 136 -78.7268 137 -78.8954 138 -79.1588 139 -78.6669 140 -78.6590 141 -42.6277 142 -42.1860 143 -41.9313 144 -42.3509 145 -41.9594 146 -42.1638 147 -41.3958 148 -41.7001 149 -42.4069 150 -42.3457 151 -41.9256 152 -41.9612 153 -41.7044 154 -42.4109 155 -41.8304 156 -41.1506 157 -42.6277 158 -42.1689 159 -42.5267 160 -42.1860 161 -42.1703 162 -42.6336 163 -41.6856 164 -42.1747 165 -42.8145 166 -42.1592 167 -42.1822 168 -41.7791 169 -41.6674 170 -42.2656 171 -41.9313 172 -42.6692 173 -42.3509 174 -42.3480 175 -41.4748 176 -42.7288 177 -42.1661 178 -40.8970 179 -41.9594 180 -42.1638 181 -41.3958 182 -41.7883 183 -41.7001 184 -42.4069 185 -42.3457 186 -42.2896 187 -41.9256 188 -41.9612 189 -41.7044 190 -42.1161 191 -42.4109 192 -41.8304 193 -41.1506 194 -42.3147 195 -42.1689 196 -42.5267 197 -42.5658 198 -42.1703 199 -42.6336 200 -42.7512 201 -41.6856 202 -42.1747 203 -42.8145 204 -42.1924 205 -42.1592 206 -42.1822 207 -41.7791 208 -41.9638 209 -41.6674 210 -42.2185 211 -42.2656 212 -42.2263 213 -42.6692 214 -42.3480 215 -41.4748 216 -42.7288 217 -42.1661 218 -40.8970 219 -41.7883 220 -42.2896 221 -42.1161 222 -42.3147 223 -42.5658 224 -42.7512 225 -42.1924 226 -41.9638 227 -42.2185 228 -42.2263 229 -39.3619 230 -38.6341 231 -38.8473 232 -38.7368 233 -38.7649 234 -39.3619 235 -39.1012 236 -38.6341 237 -38.8140 238 -38.8473 239 -38.7368 240 -38.7649 241 -38.7819 242 -39.1012 243 -38.8140 244 -38.7819 245 -96.6146 246 -96.4591 247 -97.0885 248 -96.7732 249 -96.6956 250 -96.6146 251 -97.4086 252 -96.4591 253 -97.2229 254 -97.0885 255 -96.7732 256 -96.6956 257 -96.1353 258 -97.4086 259 -97.2229 260 -96.1353 E-fermi : -3.4179 XC(G=0): -4.1867 alpha+bet : -3.4415 Fermi energy: -3.4178523484 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0637 2.00000 2 -32.0637 2.00000 3 -31.8192 2.00000 4 -31.8192 2.00000 5 -31.5761 2.00000 6 -31.5761 2.00000 7 -31.5488 2.00000 8 -31.5488 2.00000 9 -31.5146 2.00000 10 -31.5146 2.00000 11 -31.4932 2.00000 12 -31.4932 2.00000 13 -31.4606 2.00000 14 -31.4606 2.00000 15 -31.3559 2.00000 16 -31.3559 2.00000 17 -27.3310 2.00000 18 -27.3309 2.00000 19 -27.3070 2.00000 20 -27.3070 2.00000 21 -27.2606 2.00000 22 -27.2606 2.00000 23 -27.1380 2.00000 24 -27.1380 2.00000 25 -27.0366 2.00000 26 -27.0366 2.00000 27 -26.9678 2.00000 28 -26.9678 2.00000 29 -26.4731 2.00000 30 -26.4731 2.00000 31 -26.4324 2.00000 32 -26.4324 2.00000 33 -23.9192 2.00000 34 -23.9192 2.00000 35 -23.8346 2.00000 36 -23.8346 2.00000 37 -23.7421 2.00000 38 -23.7420 2.00000 39 -23.6719 2.00000 40 -23.6712 2.00000 41 -23.5848 2.00000 42 -23.5843 2.00000 43 -23.5819 2.00000 44 -23.5816 2.00000 45 -23.5072 2.00000 46 -23.5059 2.00000 47 -23.4664 2.00000 48 -23.4658 2.00000 49 -23.4365 2.00000 50 -23.4344 2.00000 51 -23.4242 2.00000 52 -23.4190 2.00000 53 -23.4050 2.00000 54 -23.4023 2.00000 55 -23.3915 2.00000 56 -23.3915 2.00000 57 -23.3129 2.00000 58 -23.3109 2.00000 59 -23.3101 2.00000 60 -23.3083 2.00000 61 -23.3046 2.00000 62 -23.3005 2.00000 63 -23.2673 2.00000 64 -23.2672 2.00000 65 -23.2355 2.00000 66 -23.2351 2.00000 67 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0.016481 0.016241 6.51311 17.27431 8.32780 -0.006893 -0.006166 -0.005024 1.36344 5.32046 20.70126 0.033039 0.034258 -0.012884 8.72844 0.39959 10.60700 0.007543 0.013714 0.013315 7.49541 10.71014 13.39203 -0.009966 0.011435 0.014346 -0.85251 15.04203 11.25363 -0.010761 0.033699 -0.007932 7.15686 0.21596 10.68414 0.011750 -0.006134 -0.007352 5.97113 10.88668 13.57055 0.008491 -0.003142 -0.008165 0.02950 14.22401 12.31433 -0.006725 0.033314 0.040691 1.06620 8.52327 11.77808 -0.000396 0.007179 0.008171 6.69441 17.09182 13.83297 0.004667 -0.005586 0.012792 0.53226 1.12800 21.15797 0.013893 0.013344 -0.001833 1.27084 8.38546 13.31716 -0.006280 -0.005037 -0.006190 6.35708 16.97661 12.30640 0.011547 0.005781 0.002964 0.86543 2.55084 20.59677 0.008457 0.006517 0.006794 2.24971 8.22364 9.11295 -0.004119 -0.012312 -0.010051 3.00617 7.16817 8.22007 -0.017975 0.002849 -0.010273 0.57259 24.34092 11.63013 0.007341 -0.005359 -0.005851 5.79486 14.29076 13.70957 -0.006183 -0.002498 0.008819 0.27109 24.45427 13.15994 0.000252 -0.004443 -0.005498 6.27113 12.79185 13.80973 -0.016001 0.003599 -0.024956 5.01540 19.18371 18.43243 0.001327 0.007435 -0.011096 -0.02494 21.51670 19.61987 0.005142 0.025791 0.008396 4.74589 20.75606 18.49244 -0.004544 -0.003904 -0.005759 0.16840 19.91497 19.96615 0.015652 -0.011571 0.015733 5.95817 19.90069 11.24093 0.005098 0.000292 0.012940 1.84495 5.48359 14.11800 -0.000594 -0.010641 -0.009096 6.00333 13.18309 20.46066 0.020203 -0.016485 -0.002450 0.58224 14.94515 17.72458 -0.004225 0.012143 0.005190 6.67311 21.19379 11.82256 -0.001621 -0.003432 0.003997 1.05793 4.19095 13.64001 -0.000278 -0.005837 -0.000731 6.48372 14.68111 20.89654 0.009782 0.016873 0.011902 -0.23007 14.32747 16.49750 -0.000054 -0.000249 0.006465 1.62199 20.54560 16.53409 0.003427 0.003653 0.000905 6.14482 4.87446 8.85236 -0.035823 0.015260 0.015729 1.47143 18.24903 19.71616 0.008562 0.008832 0.002088 4.81086 10.40981 18.27483 0.003172 0.005465 0.003627 0.38730 20.81369 17.43931 0.008654 0.016481 0.016241 7.56767 4.54136 8.32780 -0.006893 -0.006166 -0.005024 0.30888 18.05341 20.70126 0.033039 0.034258 -0.012884 6.26761 9.88666 18.45372 0.002349 0.015023 -0.001274 6.44085 23.44310 13.39203 -0.009966 0.011435 0.014346 0.20205 2.30907 11.25363 -0.010761 0.033699 -0.007932 -0.52465 11.59834 15.42529 0.012175 0.013869 -0.013930 4.91657 23.61963 13.57055 0.008491 -0.003142 -0.008165 1.08406 1.49106 12.31433 -0.006725 0.033314 0.040691 0.58019 12.65559 15.04613 0.009505 -0.020352 0.000875 0.01164 21.25623 11.77808 -0.000396 0.007179 0.008171 7.74897 4.35887 13.83297 0.004667 -0.005586 0.012792 -0.52230 13.86095 21.15797 0.013893 0.013344 -0.001833 6.56255 14.60209 16.74182 -0.003185 -0.012196 0.000027 0.21629 21.11841 13.31716 -0.006280 -0.005037 -0.006190 7.41164 4.24365 12.30640 0.011547 0.005781 0.002964 -0.18913 15.28380 20.59677 0.008457 0.006517 0.006794 6.18199 13.08438 16.96070 -0.012884 -0.011852 -0.004398 1.19515 20.95659 9.11295 -0.004119 -0.012312 -0.010051 5.04089 17.51990 16.88269 0.007331 -0.002166 -0.002860 1.95161 19.90112 8.22007 -0.017975 0.002849 -0.010273 3.59503 18.04044 17.22994 0.000457 -0.004574 0.007330 6.84942 1.55780 13.70957 -0.006183 -0.002498 0.008819 7.32569 0.05890 13.80973 -0.016001 0.003599 -0.024956 6.06996 6.45076 18.43243 0.001327 0.007435 -0.011096 1.02962 8.78375 19.61987 0.005142 0.025791 0.008396 5.80044 8.02310 18.49244 -0.004544 -0.003904 -0.005759 1.22296 7.18202 19.96615 0.015652 -0.011571 0.015733 1.63680 2.21220 17.72458 -0.004225 0.012143 0.005190 0.82449 1.59451 16.49750 -0.000054 -0.000249 0.006465 3.75630 23.14276 18.27483 0.003172 0.005465 0.003627 5.21305 22.61961 18.45372 0.002349 0.015023 -0.001274 -1.57921 24.33129 15.42529 0.012175 0.013869 -0.013930 -0.47437 25.38854 15.04613 0.009505 -0.020352 0.000875 7.61711 1.86914 16.74182 -0.003185 -0.012196 0.000027 7.23655 0.35143 16.96070 -0.012884 -0.011852 -0.004398 6.09545 4.78694 16.88269 0.007331 -0.002166 -0.002860 4.64959 5.30749 17.22994 0.000457 -0.004574 0.007330 8.94486 7.90646 9.17133 -0.007244 -0.008404 0.004469 4.75641 9.90703 10.31809 -0.006237 -0.006382 -0.002816 5.82769 6.66725 14.08121 -0.000946 -0.006092 0.004322 1.93327 18.95177 11.26508 -0.003489 0.002653 0.000496 5.72764 2.57007 18.87420 0.004269 -0.001772 0.008006 7.89030 20.63942 9.17133 -0.007244 -0.008404 0.004469 -0.80341 17.44614 16.67078 -0.005782 0.002328 0.001294 3.70185 22.63998 10.31809 -0.006237 -0.006382 -0.002816 2.79086 15.67712 15.32938 0.002943 -0.004100 -0.000318 4.77313 19.40021 14.08121 -0.000946 -0.006092 0.004322 2.98783 6.21881 11.26508 -0.003489 0.002653 0.000496 4.67308 15.30303 18.87420 0.004269 -0.001772 0.008006 1.79105 12.70551 18.98645 0.000469 -0.000986 0.006770 0.25115 4.71319 16.67078 -0.005782 0.002328 0.001294 3.84542 2.94417 15.32938 0.002943 -0.004100 -0.000318 0.73649 25.43846 18.98645 0.000469 -0.000986 0.006770 1.62442 9.79331 10.33651 -0.005255 -0.009737 -0.004715 7.73941 10.36362 11.22373 -0.007822 -0.008219 0.003580 3.11279 5.99816 15.62021 -0.003120 -0.001218 -0.003546 4.69734 19.65117 9.63378 0.003337 0.003327 0.009928 2.80966 3.59209 18.36037 0.000889 0.005698 -0.007546 0.56986 22.52626 10.33651 -0.005255 -0.009737 -0.004715 5.96821 16.20921 15.51649 -0.005934 -0.008235 0.003807 6.68485 23.09658 11.22373 -0.007822 -0.008219 0.003580 -0.16269 14.91874 14.47629 0.001470 -0.007569 0.008411 2.05823 18.73111 15.62021 -0.003120 -0.001218 -0.003546 5.75190 6.91821 9.63378 0.003337 0.003327 0.009928 1.75510 16.32505 18.36037 0.000889 0.005698 -0.007546 4.52536 12.01039 19.93927 -0.005898 0.000293 0.015193 7.02277 3.47626 15.51649 -0.005934 -0.008235 0.003807 0.89187 2.18578 14.47629 0.001470 -0.007569 0.008411 3.47080 24.74334 19.93927 -0.005898 0.000293 0.015193 ----------------------------------------------------------------------------------- total drift: 0.045547 -0.009825 0.014396 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6804170078 eV energy without entropy= -1371.6804170078 energy(sigma->0) = -1371.68041701 d Force = 0.3390069E-02[ 0.247E-02, 0.431E-02] d Energy = 0.3508152E-02-0.118E-03 d Force = 0.2850542E+02[ 0.285E+02, 0.285E+02] d Ewald = 0.2850542E+02 0.588E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7774160E-02 (-0.7151964E+00) number of electron 1120.0000070 magnetization augmentation part 70.0641547 magnetization free energy = -0.135078291179E+04 energy without entropy= -0.135078291179E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1485182E-01 (-0.1681465E-01) number of electron 1120.0000070 magnetization augmentation part 70.0660461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9104 0.9104 free energy = -0.135079776361E+04 energy without entropy= -0.135079776361E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.8286501E-03 (-0.3726948E-03) number of electron 1120.0000070 magnetization augmentation part 70.0644416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 1.0978 1.4615 free energy = -0.135079693496E+04 energy without entropy= -0.135079693496E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3005013E-03 (-0.2433752E-03) number of electron 1120.0000070 magnetization augmentation part 70.0634539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 1.8444 0.9650 0.9650 free energy = -0.135079663446E+04 energy without entropy= -0.135079663446E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.7460185E-05 (-0.3956831E-04) number of electron 1120.0000070 magnetization augmentation part 70.0638863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 2.3636 1.0405 1.0405 0.8439 free energy = -0.135079662700E+04 energy without entropy= -0.135079662700E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1142026E-04 (-0.1259307E-04) number of electron 1120.0000070 magnetization augmentation part 70.0637883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 2.4274 0.8947 0.8947 1.0747 1.0747 free energy = -0.135079663842E+04 energy without entropy= -0.135079663842E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3691748E-05 (-0.6472039E-06) number of electron 1120.0000070 magnetization augmentation part 70.0637883 magnetization free energy = -0.135079664212E+04 energy without entropy= -0.135079664212E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4273 2 -42.8072 3 -43.4273 4 -42.8439 5 -42.9802 6 -42.9693 7 -42.7672 8 -42.8072 9 -42.6005 10 -42.8439 11 -42.9802 12 -43.0090 13 -42.9693 14 -42.7672 15 -42.6005 16 -43.0090 17 -98.0998 18 -98.8916 19 -98.7979 20 -98.1216 21 -98.0998 22 -98.6576 23 -98.8741 24 -98.8916 25 -98.7979 26 -98.1216 27 -98.9208 28 -98.6576 29 -98.8741 30 -98.5768 31 -98.9208 32 -98.5768 33 -77.7196 34 -77.9094 35 -77.9349 36 -77.2259 37 -78.8875 38 -77.7196 39 -78.2106 40 -78.5344 41 -78.3788 42 -78.5170 43 -77.6278 44 -78.4139 45 -78.4677 46 -77.4598 47 -78.5467 48 -78.0878 49 -77.9599 50 -77.9094 51 -78.3859 52 -78.4455 53 -77.9349 54 -78.3298 55 -78.6480 56 -78.4307 57 -78.3858 58 -77.7981 59 -77.2259 60 -77.9825 61 -78.2032 62 -78.6728 63 -78.6859 64 -78.9159 65 -78.5857 66 -78.6438 67 -78.4780 68 -77.9612 69 -78.8875 70 -78.8778 71 -79.2838 72 -78.6332 73 -78.7370 74 -78.8673 75 -78.1840 76 -78.2106 77 -78.5344 78 -78.1844 79 -78.3788 80 -78.5170 81 -77.6278 82 -78.4943 83 -78.4139 84 -78.4677 85 -77.4598 86 -78.4511 87 -78.5467 88 -78.0878 89 -77.9599 90 -78.5632 91 -78.3859 92 -78.4455 93 -78.1784 94 -78.3298 95 -78.6480 96 -78.2976 97 -78.4307 98 -78.3858 99 -77.7981 100 -78.4063 101 -77.9825 102 -78.2032 103 -77.9173 104 -78.6728 105 -78.8820 106 -78.4811 107 -78.5915 108 -78.6859 109 -78.9159 110 -78.5857 111 -78.7258 112 -78.6438 113 -78.4780 114 -77.9612 115 -78.9001 116 -78.8778 117 -79.2838 118 -79.1618 119 -78.6332 120 -78.7370 121 -78.8673 122 -78.6623 123 -78.1840 124 -78.6614 125 -78.1844 126 -78.4943 127 -78.4511 128 -78.5632 129 -78.1784 130 -78.2976 131 -78.4063 132 -77.9173 133 -78.8820 134 -78.4811 135 -78.5915 136 -78.7258 137 -78.9001 138 -79.1618 139 -78.6623 140 -78.6614 141 -42.6350 142 -42.1965 143 -41.9306 144 -42.3551 145 -41.9612 146 -42.1602 147 -41.3905 148 -41.7032 149 -42.3998 150 -42.3358 151 -41.9190 152 -41.9437 153 -41.6793 154 -42.4118 155 -41.8282 156 -41.1375 157 -42.6350 158 -42.1608 159 -42.5368 160 -42.1965 161 -42.1700 162 -42.6464 163 -41.6893 164 -42.1701 165 -42.8250 166 -42.1550 167 -42.1818 168 -41.7925 169 -41.6642 170 -42.2655 171 -41.9306 172 -42.6661 173 -42.3551 174 -42.3373 175 -41.4867 176 -42.7307 177 -42.1731 178 -40.8935 179 -41.9612 180 -42.1602 181 -41.3905 182 -41.7843 183 -41.7032 184 -42.3998 185 -42.3358 186 -42.2905 187 -41.9190 188 -41.9437 189 -41.6793 190 -42.1317 191 -42.4118 192 -41.8282 193 -41.1375 194 -42.3219 195 -42.1608 196 -42.5368 197 -42.5640 198 -42.1700 199 -42.6464 200 -42.7551 201 -41.6893 202 -42.1701 203 -42.8250 204 -42.1878 205 -42.1550 206 -42.1818 207 -41.7925 208 -41.9658 209 -41.6642 210 -42.2139 211 -42.2655 212 -42.2386 213 -42.6661 214 -42.3373 215 -41.4867 216 -42.7307 217 -42.1731 218 -40.8935 219 -41.7843 220 -42.2905 221 -42.1317 222 -42.3219 223 -42.5640 224 -42.7551 225 -42.1878 226 -41.9658 227 -42.2139 228 -42.2386 229 -39.3615 230 -38.6290 231 -38.8466 232 -38.7308 233 -38.7708 234 -39.3615 235 -39.1012 236 -38.6290 237 -38.8174 238 -38.8466 239 -38.7308 240 -38.7708 241 -38.7861 242 -39.1012 243 -38.8174 244 -38.7861 245 -96.6130 246 -96.4576 247 -97.0886 248 -96.7699 249 -96.7007 250 -96.6130 251 -97.4115 252 -96.4576 253 -97.2250 254 -97.0886 255 -96.7699 256 -96.7007 257 -96.1379 258 -97.4115 259 -97.2250 260 -96.1379 E-fermi : -3.4231 XC(G=0): -4.1877 alpha+bet : -3.4415 Fermi energy: -3.4231310913 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0633 2.00000 2 -32.0633 2.00000 3 -31.8192 2.00000 4 -31.8192 2.00000 5 -31.5754 2.00000 6 -31.5754 2.00000 7 -31.5520 2.00000 8 -31.5520 2.00000 9 -31.5189 2.00000 10 -31.5189 2.00000 11 -31.4989 2.00000 12 -31.4989 2.00000 13 -31.4550 2.00000 14 -31.4550 2.00000 15 -31.3507 2.00000 16 -31.3507 2.00000 17 -27.3293 2.00000 18 -27.3293 2.00000 19 -27.3070 2.00000 20 -27.3070 2.00000 21 -27.2585 2.00000 22 -27.2585 2.00000 23 -27.1403 2.00000 24 -27.1403 2.00000 25 -27.0329 2.00000 26 -27.0329 2.00000 27 -26.9642 2.00000 28 -26.9642 2.00000 29 -26.4776 2.00000 30 -26.4776 2.00000 31 -26.4309 2.00000 32 -26.4309 2.00000 33 -23.9304 2.00000 34 -23.9304 2.00000 35 -23.8344 2.00000 36 -23.8344 2.00000 37 -23.7398 2.00000 38 -23.7398 2.00000 39 -23.6786 2.00000 40 -23.6778 2.00000 41 -23.5963 2.00000 42 -23.5954 2.00000 43 -23.5791 2.00000 44 -23.5785 2.00000 45 -23.5151 2.00000 46 -23.5140 2.00000 47 -23.4657 2.00000 48 -23.4655 2.00000 49 -23.4381 2.00000 50 -23.4366 2.00000 51 -23.4237 2.00000 52 -23.4188 2.00000 53 -23.4031 2.00000 54 -23.4004 2.00000 55 -23.3882 2.00000 56 -23.3882 2.00000 57 -23.3134 2.00000 58 -23.3094 2.00000 59 -23.3085 2.00000 60 -23.3069 2.00000 61 -23.3029 2.00000 62 -23.3005 2.00000 63 -23.2576 2.00000 64 -23.2576 2.00000 65 -23.2342 2.00000 66 -23.2337 2.00000 67 -23.2054 2.00000 68 -23.2051 2.00000 69 -23.1356 2.00000 70 -23.1349 2.00000 71 -23.1107 2.00000 72 -23.1094 2.00000 73 -23.0913 2.00000 74 -23.0908 2.00000 75 -23.0854 2.00000 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19.62339 0.009830 0.029231 0.007871 4.74714 20.75573 18.49505 0.000727 -0.006660 -0.005512 0.16990 19.91514 19.96433 0.025678 -0.011770 0.026396 5.95752 19.89994 11.24390 0.008760 -0.002771 0.012622 1.84579 5.48185 14.11669 -0.003364 -0.011304 -0.011569 6.00764 13.17832 20.46332 0.025777 -0.002940 -0.006942 0.58319 14.94633 17.72522 -0.019025 0.003221 -0.007154 6.67330 21.19181 11.82477 0.002050 0.009869 0.004120 1.05816 4.18876 13.63987 0.002205 0.010254 -0.004198 6.48364 14.68033 20.89398 0.032502 -0.043573 -0.006694 -0.23049 14.32389 16.49889 0.005028 0.011436 0.010824 1.62085 20.54357 16.53428 0.001208 0.015395 0.005243 6.14010 4.87723 8.85212 -0.006076 -0.001505 0.007516 1.47278 18.25103 19.71450 -0.035965 0.057681 0.072220 4.81033 10.40827 18.27693 -0.017859 0.026705 0.008492 0.38894 20.81623 17.44153 0.005518 0.014265 0.023442 7.56485 4.54210 8.32753 0.003297 0.015079 -0.004523 0.30821 18.05529 20.69865 0.054620 0.057580 -0.014673 6.26700 9.88720 18.45440 0.006888 0.015820 -0.000599 6.44313 23.44478 13.39142 -0.028443 0.017349 0.035194 0.20129 2.31331 11.25309 -0.037698 0.059236 -0.015362 -0.52331 11.60033 15.42143 0.040823 0.015976 -0.022489 4.91877 23.61859 13.56967 0.016019 -0.003696 0.001206 1.08089 1.50141 12.31738 0.004061 0.019709 0.090677 0.58514 12.65542 15.04485 0.008369 -0.019169 0.002188 0.01121 21.25488 11.78120 0.000575 0.017634 -0.004074 7.74869 4.35749 13.83381 0.008398 -0.001663 0.003691 -0.51852 13.86253 21.15740 0.009027 -0.000319 0.008631 6.56353 14.60117 16.74143 -0.009399 -0.028789 0.002527 0.21617 21.11798 13.31973 -0.001861 0.002821 0.005651 7.41197 4.24270 12.30687 0.006439 -0.001277 -0.007017 -0.18866 15.28374 20.59559 0.014887 0.043258 0.007969 6.18245 13.08243 16.96320 -0.028641 -0.018182 -0.022523 1.19248 20.95706 9.10947 -0.003848 -0.036790 -0.012275 5.04248 17.51911 16.88255 -0.013271 0.007860 0.011730 1.94869 19.90175 8.21561 -0.029472 0.002298 -0.001518 3.59548 18.03841 17.23193 -0.021729 -0.001752 -0.009468 6.84865 1.55533 13.71227 -0.006691 -0.013862 0.004026 7.32485 0.05557 13.80960 -0.027025 0.022613 -0.039977 6.07023 6.45119 18.43223 0.002306 -0.014789 -0.019084 1.03005 8.78551 19.62339 0.009830 0.029231 0.007871 5.80170 8.02277 18.49505 0.000727 -0.006660 -0.005512 1.22446 7.18219 19.96433 0.025678 -0.011770 0.026396 1.63774 2.21337 17.72522 -0.019025 0.003221 -0.007154 0.82407 1.59093 16.49889 0.005028 0.011436 0.010824 3.75578 23.14123 18.27693 -0.017859 0.026705 0.008492 5.21244 22.62015 18.45440 0.006888 0.015820 -0.000599 -1.57787 24.33328 15.42143 0.040823 0.015976 -0.022489 -0.46942 25.38838 15.04485 0.008369 -0.019169 0.002188 7.61809 1.86822 16.74143 -0.009399 -0.028789 0.002527 7.23701 0.34947 16.96320 -0.028641 -0.018182 -0.022523 6.09704 4.78615 16.88255 -0.013271 0.007860 0.011730 4.65004 5.30546 17.23193 -0.021729 -0.001752 -0.009468 8.94633 7.90469 9.17126 -0.014629 -0.008636 0.006384 4.75343 9.90696 10.31639 -0.005327 -0.005230 -0.003855 5.82682 6.66570 14.08043 0.000088 -0.004567 0.008621 1.93310 18.95231 11.26147 -0.006120 0.004397 0.005950 5.72679 2.57007 18.87444 0.008356 -0.002606 0.010758 7.89177 20.63765 9.17126 -0.014629 -0.008636 0.006384 -0.80384 17.44780 16.67080 -0.007268 0.001032 0.000395 3.69887 22.63991 10.31639 -0.005327 -0.005230 -0.003855 2.79064 15.67913 15.32891 0.003645 -0.008588 -0.002883 4.77226 19.39865 14.08043 0.000088 -0.004567 0.008621 2.98766 6.21935 11.26147 -0.006120 0.004397 0.005950 4.67223 15.30303 18.87444 0.008356 -0.002606 0.010758 1.79142 12.70624 18.98725 0.000568 -0.004462 0.005315 0.25071 4.71484 16.67080 -0.007268 0.001032 0.000395 3.84520 2.94618 15.32891 0.003645 -0.008588 -0.002883 0.73686 25.43919 18.98725 0.000568 -0.004462 0.005315 1.62216 9.79186 10.33719 -0.003421 -0.011926 -0.007549 7.73682 10.36082 11.22473 -0.005606 -0.003687 0.004084 3.11030 5.99841 15.62095 0.000497 -0.000468 -0.004882 4.69409 19.65016 9.63601 0.011444 0.008354 0.010862 2.80981 3.59426 18.35953 0.001550 0.006306 -0.005349 0.56761 22.52482 10.33719 -0.003421 -0.011926 -0.007549 5.96819 16.20861 15.51632 -0.008044 -0.009334 0.004131 6.68226 23.09378 11.22473 -0.005606 -0.003687 0.004084 -0.16397 14.91877 14.47834 0.002073 -0.009296 0.007489 2.05574 18.73136 15.62095 0.000497 -0.000468 -0.004882 5.74865 6.91721 9.63601 0.011444 0.008354 0.010862 1.75525 16.32722 18.35953 0.001550 0.006306 -0.005349 4.52608 12.01206 19.94386 -0.008955 -0.004294 0.013381 7.02275 3.47566 15.51632 -0.008044 -0.009334 0.004131 0.89059 2.18582 14.47834 0.002073 -0.009296 0.007489 3.47153 24.74501 19.94386 -0.008955 -0.004294 0.013381 ----------------------------------------------------------------------------------- total drift: 0.051518 0.006597 0.019843 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6808764632 eV energy without entropy= -1371.6808764632 energy(sigma->0) = -1371.68087646 d Force = 0.4755429E-03[-0.400E-02, 0.495E-02] d Energy = 0.4594553E-03 0.161E-04 d Force = 0.5707872E+02[ 0.571E+02, 0.570E+02] d Ewald = 0.5707871E+02 0.452E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4314975E-02 (-0.1426556E+00) number of electron 1120.0000068 magnetization augmentation part 70.0651908 magnetization free energy = -0.135079232345E+04 energy without entropy= -0.135079232345E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2956059E-02 (-0.3337505E-02) number of electron 1120.0000068 magnetization augmentation part 70.0647655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9078 0.9078 free energy = -0.135079527951E+04 energy without entropy= -0.135079527951E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1595845E-03 (-0.7291349E-04) number of electron 1120.0000068 magnetization augmentation part 70.0649243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 1.1181 1.4333 free energy = -0.135079511992E+04 energy without entropy= -0.135079511992E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4674791E-04 (-0.4774640E-04) number of electron 1120.0000068 magnetization augmentation part 70.0651059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2613 1.8311 0.9765 0.9765 free energy = -0.135079507318E+04 energy without entropy= -0.135079507318E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.1967463E-05 (-0.7475222E-05) number of electron 1120.0000068 magnetization augmentation part 70.0651059 magnetization free energy = -0.135079507514E+04 energy without entropy= -0.135079507514E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4278 2 -42.8060 3 -43.4278 4 -42.8436 5 -42.9756 6 -42.9696 7 -42.7667 8 -42.8060 9 -42.6013 10 -42.8436 11 -42.9756 12 -43.0098 13 -42.9696 14 -42.7667 15 -42.6013 16 -43.0098 17 -98.1013 18 -98.8919 19 -98.7979 20 -98.1217 21 -98.1013 22 -98.6596 23 -98.8738 24 -98.8919 25 -98.7979 26 -98.1217 27 -98.9217 28 -98.6596 29 -98.8738 30 -98.5770 31 -98.9217 32 -98.5770 33 -77.7151 34 -77.9083 35 -77.9307 36 -77.2398 37 -78.8839 38 -77.7151 39 -78.2115 40 -78.5331 41 -78.3784 42 -78.5174 43 -77.6305 44 -78.4142 45 -78.4661 46 -77.4560 47 -78.5452 48 -78.0910 49 -77.9627 50 -77.9083 51 -78.3889 52 -78.4514 53 -77.9307 54 -78.3335 55 -78.6450 56 -78.4343 57 -78.3839 58 -77.7950 59 -77.2398 60 -77.9817 61 -78.2004 62 -78.6735 63 -78.6846 64 -78.9169 65 -78.5854 66 -78.6441 67 -78.4814 68 -77.9620 69 -78.8839 70 -78.8766 71 -79.2827 72 -78.6348 73 -78.7379 74 -78.8649 75 -78.1822 76 -78.2115 77 -78.5331 78 -78.1839 79 -78.3784 80 -78.5174 81 -77.6305 82 -78.4985 83 -78.4142 84 -78.4661 85 -77.4560 86 -78.4517 87 -78.5452 88 -78.0910 89 -77.9627 90 -78.5624 91 -78.3889 92 -78.4514 93 -78.1771 94 -78.3335 95 -78.6450 96 -78.3016 97 -78.4343 98 -78.3839 99 -77.7950 100 -78.4059 101 -77.9817 102 -78.2004 103 -77.9176 104 -78.6735 105 -78.8826 106 -78.4791 107 -78.5928 108 -78.6846 109 -78.9169 110 -78.5854 111 -78.7268 112 -78.6441 113 -78.4814 114 -77.9620 115 -78.8987 116 -78.8766 117 -79.2827 118 -79.1611 119 -78.6348 120 -78.7379 121 -78.8649 122 -78.6650 123 -78.1822 124 -78.6611 125 -78.1839 126 -78.4985 127 -78.4517 128 -78.5624 129 -78.1771 130 -78.3016 131 -78.4059 132 -77.9176 133 -78.8826 134 -78.4791 135 -78.5928 136 -78.7268 137 -78.8987 138 -79.1611 139 -78.6650 140 -78.6611 141 -42.6334 142 -42.1928 143 -41.9311 144 -42.3531 145 -41.9597 146 -42.1611 147 -41.3942 148 -41.7014 149 -42.4028 150 -42.3412 151 -41.9218 152 -41.9510 153 -41.6909 154 -42.4111 155 -41.8280 156 -41.1436 157 -42.6334 158 -42.1648 159 -42.5330 160 -42.1928 161 -42.1703 162 -42.6412 163 -41.6861 164 -42.1723 165 -42.8215 166 -42.1557 167 -42.1818 168 -41.7878 169 -41.6655 170 -42.2658 171 -41.9311 172 -42.6684 173 -42.3531 174 -42.3431 175 -41.4830 176 -42.7301 177 -42.1715 178 -40.8951 179 -41.9597 180 -42.1611 181 -41.3942 182 -41.7873 183 -41.7014 184 -42.4028 185 -42.3412 186 -42.2909 187 -41.9218 188 -41.9510 189 -41.6909 190 -42.1260 191 -42.4111 192 -41.8280 193 -41.1436 194 -42.3197 195 -42.1648 196 -42.5330 197 -42.5652 198 -42.1703 199 -42.6412 200 -42.7542 201 -41.6861 202 -42.1723 203 -42.8215 204 -42.1903 205 -42.1557 206 -42.1818 207 -41.7878 208 -41.9656 209 -41.6655 210 -42.2171 211 -42.2658 212 -42.2340 213 -42.6684 214 -42.3431 215 -41.4830 216 -42.7301 217 -42.1715 218 -40.8951 219 -41.7873 220 -42.2909 221 -42.1260 222 -42.3197 223 -42.5652 224 -42.7542 225 -42.1903 226 -41.9656 227 -42.2171 228 -42.2340 229 -39.3616 230 -38.6300 231 -38.8466 232 -38.7321 233 -38.7697 234 -39.3616 235 -39.1014 236 -38.6300 237 -38.8167 238 -38.8466 239 -38.7321 240 -38.7697 241 -38.7856 242 -39.1014 243 -38.8167 244 -38.7856 245 -96.6131 246 -96.4579 247 -97.0885 248 -96.7708 249 -96.6993 250 -96.6131 251 -97.4106 252 -96.4579 253 -97.2245 254 -97.0885 255 -96.7708 256 -96.6993 257 -96.1380 258 -97.4106 259 -97.2245 260 -96.1380 E-fermi : -3.4163 XC(G=0): -4.1854 alpha+bet : -3.4415 Fermi energy: -3.4163368288 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0634 2.00000 2 -32.0634 2.00000 3 -31.8194 2.00000 4 -31.8194 2.00000 5 -31.5753 2.00000 6 -31.5753 2.00000 7 -31.5514 2.00000 8 -31.5514 2.00000 9 -31.5184 2.00000 10 -31.5184 2.00000 11 -31.4979 2.00000 12 -31.4979 2.00000 13 -31.4560 2.00000 14 -31.4560 2.00000 15 -31.3517 2.00000 16 -31.3517 2.00000 17 -27.3301 2.00000 18 -27.3301 2.00000 19 -27.3071 2.00000 20 -27.3071 2.00000 21 -27.2596 2.00000 22 -27.2596 2.00000 23 -27.1390 2.00000 24 -27.1390 2.00000 25 -27.0345 2.00000 26 -27.0345 2.00000 27 -26.9661 2.00000 28 -26.9661 2.00000 29 -26.4766 2.00000 30 -26.4766 2.00000 31 -26.4310 2.00000 32 -26.4310 2.00000 33 -23.9258 2.00000 34 -23.9258 2.00000 35 -23.8350 2.00000 36 -23.8350 2.00000 37 -23.7413 2.00000 38 -23.7413 2.00000 39 -23.6766 2.00000 40 -23.6758 2.00000 41 -23.5923 2.00000 42 -23.5915 2.00000 43 -23.5801 2.00000 44 -23.5795 2.00000 45 -23.5123 2.00000 46 -23.5111 2.00000 47 -23.4660 2.00000 48 -23.4656 2.00000 49 -23.4381 2.00000 50 -23.4363 2.00000 51 -23.4247 2.00000 52 -23.4197 2.00000 53 -23.4043 2.00000 54 -23.4016 2.00000 55 -23.3901 2.00000 56 -23.3901 2.00000 57 -23.3129 2.00000 58 -23.3100 2.00000 59 -23.3086 2.00000 60 -23.3079 2.00000 61 -23.3044 2.00000 62 -23.3006 2.00000 63 -23.2613 2.00000 64 -23.2612 2.00000 65 -23.2349 2.00000 66 -23.2345 2.00000 67 -23.2045 2.00000 68 -23.2041 2.00000 69 -23.1376 2.00000 70 -23.1370 2.00000 71 -23.1114 2.00000 72 -23.1101 2.00000 73 -23.0894 2.00000 74 -23.0886 2.00000 75 -23.0872 2.00000 76 -23.0863 2.00000 77 -23.0747 2.00000 78 -23.0743 2.00000 79 -23.0639 2.00000 80 -23.0627 2.00000 81 -23.0542 2.00000 82 -23.0539 2.00000 83 -23.0248 2.00000 84 -23.0245 2.00000 85 -23.0095 2.00000 86 -23.0095 2.00000 87 -23.0014 2.00000 88 -23.0008 2.00000 89 -22.9882 2.00000 90 -22.9881 2.00000 91 -22.9125 2.00000 92 -22.9124 2.00000 93 -22.8961 2.00000 94 -22.8961 2.00000 95 -22.8555 2.00000 96 -22.8555 2.00000 97 -22.8377 2.00000 98 -22.8377 2.00000 99 -22.8195 2.00000 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11.82378 0.000471 0.003582 0.004308 0.00350 16.92269 13.63993 0.001172 0.003205 -0.002562 7.53823 1.94772 20.89512 0.022558 -0.016894 0.001460 2.67592 7.81152 16.53419 0.002153 0.010429 0.003321 5.08765 17.60895 8.85223 -0.019475 0.005962 0.011374 2.52673 5.51718 19.71524 -0.016368 0.036455 0.041266 1.44277 8.08214 17.44054 0.006925 0.015251 0.020274 6.51155 17.27472 8.32765 -0.001069 0.005905 -0.004853 1.36307 5.32150 20.69981 0.045157 0.047684 -0.013983 8.72892 0.40126 10.60930 0.008399 0.018394 0.009507 7.49667 10.71107 13.39169 -0.019962 0.014798 0.025821 -0.85293 15.04437 11.25333 -0.025893 0.048485 -0.011986 7.15838 0.21565 10.68371 0.004653 -0.006900 -0.009695 5.97235 10.88610 13.57006 0.012320 -0.003481 -0.003216 0.02775 14.22974 12.31601 -0.000658 0.026075 0.068909 1.06596 8.52253 11.77981 0.000014 0.012854 0.001651 6.69425 17.09106 13.83344 0.006783 -0.003230 0.007634 0.53435 1.12887 21.15766 0.011716 0.005970 0.003792 1.27078 8.38522 13.31858 -0.004001 -0.000932 0.000246 6.35726 16.97608 12.30666 0.008778 0.001941 -0.002637 0.86569 2.55081 20.59612 0.012160 0.026727 0.007443 2.24823 8.22390 9.11103 -0.003978 -0.025553 -0.011200 3.00455 7.16851 8.21760 -0.024415 0.002607 -0.005310 0.57425 24.34041 11.62933 0.008215 -0.005379 -0.008775 5.79444 14.28939 13.71106 -0.006449 -0.008473 0.006494 0.27177 24.45498 13.15835 -0.003899 -0.009872 0.005013 6.27067 12.79001 13.80966 -0.022182 0.014011 -0.033196 5.01555 19.18395 18.43232 0.001981 -0.004697 -0.015517 -0.02470 21.51768 19.62181 0.007996 0.028155 0.008264 4.74658 20.75587 18.49388 -0.001511 -0.005398 -0.005538 0.16923 19.91507 19.96514 0.021293 -0.011623 0.021695 5.95781 19.90027 11.24257 0.007132 -0.001474 0.012983 1.84541 5.48263 14.11728 -0.002145 -0.011000 -0.010403 6.00572 13.18045 20.46213 0.024038 -0.008846 -0.004797 0.58276 14.94580 17.72493 -0.012536 0.007261 -0.001661 6.67321 21.19269 11.82378 0.000471 0.003582 0.004308 1.05805 4.18974 13.63993 0.001172 0.003205 -0.002562 6.48368 14.68068 20.89512 0.022558 -0.016894 0.001460 -0.23030 14.32549 16.49827 0.002623 0.006260 0.008569 1.62136 20.54448 16.53419 0.002153 0.010429 0.003321 6.14221 4.87599 8.85223 -0.019475 0.005962 0.011374 1.47218 18.25014 19.71524 -0.016368 0.036455 0.041266 4.81057 10.40896 18.27599 -0.008568 0.017416 0.006320 0.38821 20.81510 17.44054 0.006925 0.015251 0.020274 7.56611 4.54177 8.32765 -0.001069 0.005905 -0.004853 0.30851 18.05445 20.69981 0.045157 0.047684 -0.013983 6.26727 9.88696 18.45409 0.005060 0.015657 -0.000774 6.44211 23.44403 13.39169 -0.019962 0.014798 0.025821 0.20163 2.31142 11.25333 -0.025893 0.048485 -0.011986 -0.52391 11.59944 15.42315 0.028062 0.015091 -0.018838 4.91779 23.61905 13.57006 0.012320 -0.003481 -0.003216 1.08231 1.49679 12.31601 -0.000658 0.026075 0.068909 0.58293 12.65550 15.04542 0.008848 -0.020075 0.001476 0.01141 21.25548 11.77981 0.000014 0.012854 0.001651 7.74881 4.35811 13.83344 0.006783 -0.003230 0.007634 -0.52021 13.86183 21.15766 0.011716 0.005970 0.003792 6.56309 14.60158 16.74160 -0.006630 -0.021343 0.001316 0.21622 21.11818 13.31858 -0.004001 -0.000932 0.000246 7.41182 4.24313 12.30666 0.008778 0.001941 -0.002637 -0.18887 15.28377 20.59612 0.012160 0.026727 0.007443 6.18225 13.08330 16.96208 -0.021705 -0.015514 -0.014329 1.19367 20.95685 9.11103 -0.003978 -0.025553 -0.011200 5.04177 17.51946 16.88261 -0.003933 0.003357 0.005079 1.94999 19.90147 8.21760 -0.024415 0.002607 -0.005310 3.59528 18.03932 17.23104 -0.012304 -0.002805 -0.002372 6.84900 1.55643 13.71106 -0.006449 -0.008473 0.006494 7.32523 0.05706 13.80966 -0.022182 0.014011 -0.033196 6.07011 6.45099 18.43232 0.001981 -0.004697 -0.015517 1.02986 8.78472 19.62181 0.007996 0.028155 0.008264 5.80114 8.02292 18.49388 -0.001511 -0.005398 -0.005538 1.22379 7.18211 19.96514 0.021293 -0.011623 0.021695 1.63732 2.21285 17.72493 -0.012536 0.007261 -0.001661 0.82426 1.59253 16.49827 0.002623 0.006260 0.008569 3.75601 23.14191 18.27599 -0.008568 0.017416 0.006320 5.21271 22.61991 18.45409 0.005060 0.015657 -0.000774 -1.57847 24.33239 15.42315 0.028062 0.015091 -0.018838 -0.47163 25.38845 15.04542 0.008848 -0.020075 0.001476 7.61765 1.86863 16.74160 -0.006630 -0.021343 0.001316 7.23680 0.35035 16.96208 -0.021705 -0.015514 -0.014329 6.09633 4.78651 16.88261 -0.003933 0.003357 0.005079 4.64983 5.30637 17.23104 -0.012304 -0.002805 -0.002372 8.94568 7.90548 9.17129 -0.011372 -0.007824 0.005594 4.75476 9.90699 10.31715 -0.006615 -0.005944 -0.003521 5.82721 6.66639 14.08077 -0.000714 -0.005046 0.006486 1.93318 18.95207 11.26309 -0.005317 0.003649 0.003274 5.72717 2.57007 18.87433 0.006552 -0.002013 0.009890 7.89112 20.63844 9.17129 -0.011372 -0.007824 0.005594 -0.80365 17.44706 16.67079 -0.006759 0.002070 0.000619 3.70020 22.63994 10.31715 -0.006615 -0.005944 -0.003521 2.79074 15.67824 15.32912 0.003088 -0.005985 -0.001705 4.77265 19.39935 14.08077 -0.000714 -0.005046 0.006486 2.98773 6.21911 11.26309 -0.005317 0.003649 0.003274 4.67261 15.30303 18.87433 0.006552 -0.002013 0.009890 1.79126 12.70591 18.98689 0.000841 -0.003031 0.006338 0.25091 4.71410 16.67079 -0.006759 0.002070 0.000619 3.84530 2.94528 15.32912 0.003088 -0.005985 -0.001705 0.73670 25.43887 18.98689 0.000841 -0.003031 0.006338 1.62317 9.79251 10.33688 -0.003451 -0.010372 -0.006082 7.73797 10.36207 11.22429 -0.006512 -0.004959 0.003962 3.11141 5.99830 15.62062 -0.001528 -0.001194 -0.003588 4.69554 19.65061 9.63501 0.008115 0.006224 0.010781 2.80974 3.59329 18.35990 0.001818 0.005869 -0.006165 0.56861 22.52546 10.33688 -0.003451 -0.010372 -0.006082 5.96820 16.20888 15.51640 -0.007276 -0.008681 0.004170 6.68342 23.09503 11.22429 -0.006512 -0.004959 0.003962 -0.16340 14.91876 14.47742 0.002181 -0.009074 0.007960 2.05685 18.73125 15.62062 -0.001528 -0.001194 -0.003588 5.75010 6.91766 9.63501 0.008115 0.006224 0.010781 1.75518 16.32625 18.35990 0.001818 0.005869 -0.006165 4.52576 12.01131 19.94181 -0.007415 -0.002048 0.013852 7.02276 3.47592 15.51640 -0.007276 -0.008681 0.004170 0.89116 2.18580 14.47742 0.002181 -0.009074 0.007960 3.47120 24.74427 19.94181 -0.007415 -0.002048 0.013852 ----------------------------------------------------------------------------------- total drift: 0.050261 -0.012340 0.009869 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6817765001 eV energy without entropy= -1371.6817765001 energy(sigma->0) = -1371.68177650 d Force = 0.9167140E-03[ 0.475E-04, 0.179E-02] d Energy = 0.9000370E-03 0.167E-04 d Force =-0.2551603E+02[-0.255E+02,-0.255E+02] d Ewald =-0.2551603E+02-0.282E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3210697E-02 (-0.6827398E-01) number of electron 1120.0000069 magnetization augmentation part 70.0675382 magnetization free energy = -0.135079828387E+04 energy without entropy= -0.135079828387E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1484159E-02 (-0.1656056E-02) number of electron 1120.0000069 magnetization augmentation part 70.0667226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9926 0.9926 free energy = -0.135079976803E+04 energy without entropy= -0.135079976803E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1115315E-03 (-0.3807551E-04) number of electron 1120.0000069 magnetization augmentation part 70.0669723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 1.0894 1.7427 free energy = -0.135079965650E+04 energy without entropy= -0.135079965650E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2725857E-04 (-0.2599820E-04) number of electron 1120.0000069 magnetization augmentation part 70.0673100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.1227 1.0035 1.0035 free energy = -0.135079962924E+04 energy without entropy= -0.135079962924E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1990469E-05 (-0.4451881E-05) number of electron 1120.0000069 magnetization augmentation part 70.0673100 magnetization free energy = -0.135079962725E+04 energy without entropy= -0.135079962725E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4234 2 -42.8062 3 -43.4234 4 -42.8445 5 -42.9743 6 -42.9666 7 -42.7693 8 -42.8062 9 -42.6010 10 -42.8445 11 -42.9743 12 -43.0127 13 -42.9666 14 -42.7693 15 -42.6010 16 -43.0127 17 -98.0976 18 -98.8926 19 -98.7966 20 -98.1193 21 -98.0976 22 -98.6562 23 -98.8729 24 -98.8926 25 -98.7966 26 -98.1193 27 -98.9206 28 -98.6562 29 -98.8729 30 -98.5801 31 -98.9206 32 -98.5801 33 -77.7025 34 -77.9105 35 -77.9228 36 -77.2489 37 -78.8853 38 -77.7025 39 -78.2116 40 -78.5291 41 -78.3791 42 -78.5181 43 -77.6316 44 -78.4163 45 -78.4623 46 -77.4521 47 -78.5438 48 -78.0919 49 -77.9567 50 -77.9105 51 -78.3855 52 -78.4519 53 -77.9228 54 -78.3307 55 -78.6434 56 -78.4343 57 -78.3827 58 -77.7974 59 -77.2489 60 -77.9793 61 -78.2005 62 -78.6731 63 -78.6848 64 -78.9167 65 -78.5851 66 -78.6443 67 -78.4789 68 -77.9670 69 -78.8853 70 -78.8788 71 -79.2809 72 -78.6330 73 -78.7373 74 -78.8663 75 -78.1841 76 -78.2116 77 -78.5291 78 -78.1828 79 -78.3791 80 -78.5181 81 -77.6316 82 -78.5034 83 -78.4163 84 -78.4623 85 -77.4521 86 -78.4519 87 -78.5438 88 -78.0919 89 -77.9567 90 -78.5585 91 -78.3855 92 -78.4519 93 -78.1835 94 -78.3307 95 -78.6434 96 -78.3044 97 -78.4343 98 -78.3827 99 -77.7974 100 -78.4021 101 -77.9793 102 -78.2005 103 -77.9194 104 -78.6731 105 -78.8853 106 -78.4776 107 -78.5919 108 -78.6848 109 -78.9167 110 -78.5851 111 -78.7268 112 -78.6443 113 -78.4789 114 -77.9670 115 -78.9002 116 -78.8788 117 -79.2809 118 -79.1642 119 -78.6330 120 -78.7373 121 -78.8663 122 -78.6646 123 -78.1841 124 -78.6614 125 -78.1828 126 -78.5034 127 -78.4519 128 -78.5585 129 -78.1835 130 -78.3044 131 -78.4021 132 -77.9194 133 -78.8853 134 -78.4776 135 -78.5919 136 -78.7268 137 -78.9002 138 -79.1642 139 -78.6646 140 -78.6614 141 -42.6304 142 -42.1963 143 -41.9296 144 -42.3514 145 -41.9636 146 -42.1628 147 -41.3934 148 -41.6994 149 -42.4023 150 -42.3422 151 -41.9217 152 -41.9423 153 -41.6995 154 -42.4133 155 -41.8282 156 -41.1560 157 -42.6304 158 -42.1694 159 -42.5265 160 -42.1963 161 -42.1734 162 -42.6339 163 -41.6848 164 -42.1698 165 -42.8240 166 -42.1547 167 -42.1829 168 -41.7877 169 -41.6706 170 -42.2694 171 -41.9296 172 -42.6689 173 -42.3514 174 -42.3507 175 -41.4811 176 -42.7261 177 -42.1713 178 -40.8920 179 -41.9636 180 -42.1628 181 -41.3934 182 -41.7858 183 -41.6994 184 -42.4023 185 -42.3422 186 -42.2920 187 -41.9217 188 -41.9423 189 -41.6995 190 -42.1259 191 -42.4133 192 -41.8282 193 -41.1560 194 -42.3200 195 -42.1694 196 -42.5265 197 -42.5732 198 -42.1734 199 -42.6339 200 -42.7594 201 -41.6848 202 -42.1698 203 -42.8240 204 -42.1912 205 -42.1547 206 -42.1829 207 -41.7877 208 -41.9602 209 -41.6706 210 -42.2173 211 -42.2694 212 -42.2334 213 -42.6689 214 -42.3507 215 -41.4811 216 -42.7261 217 -42.1713 218 -40.8920 219 -41.7858 220 -42.2920 221 -42.1259 222 -42.3200 223 -42.5732 224 -42.7594 225 -42.1912 226 -41.9602 227 -42.2173 228 -42.2334 229 -39.3616 230 -38.6319 231 -38.8466 232 -38.7301 233 -38.7699 234 -39.3616 235 -39.1013 236 -38.6319 237 -38.8180 238 -38.8466 239 -38.7301 240 -38.7699 241 -38.7858 242 -39.1013 243 -38.8180 244 -38.7858 245 -96.6143 246 -96.4580 247 -97.0882 248 -96.7699 249 -96.7000 250 -96.6143 251 -97.4116 252 -96.4580 253 -97.2261 254 -97.0882 255 -96.7699 256 -96.7000 257 -96.1382 258 -97.4116 259 -97.2261 260 -96.1382 E-fermi : -3.4148 XC(G=0): -4.1874 alpha+bet : -3.4415 Fermi energy: -3.4148014490 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0634 2.00000 2 -32.0634 2.00000 3 -31.8192 2.00000 4 -31.8192 2.00000 5 -31.5754 2.00000 6 -31.5754 2.00000 7 -31.5527 2.00000 8 -31.5527 2.00000 9 -31.5185 2.00000 10 -31.5185 2.00000 11 -31.4980 2.00000 12 -31.4980 2.00000 13 -31.4542 2.00000 14 -31.4542 2.00000 15 -31.3536 2.00000 16 -31.3536 2.00000 17 -27.3302 2.00000 18 -27.3302 2.00000 19 -27.3047 2.00000 20 -27.3047 2.00000 21 -27.2594 2.00000 22 -27.2594 2.00000 23 -27.1404 2.00000 24 -27.1404 2.00000 25 -27.0361 2.00000 26 -27.0361 2.00000 27 -26.9666 2.00000 28 -26.9666 2.00000 29 -26.4786 2.00000 30 -26.4785 2.00000 31 -26.4353 2.00000 32 -26.4353 2.00000 33 -23.9216 2.00000 34 -23.9216 2.00000 35 -23.8396 2.00000 36 -23.8396 2.00000 37 -23.7450 2.00000 38 -23.7449 2.00000 39 -23.6765 2.00000 40 -23.6758 2.00000 41 -23.5939 2.00000 42 -23.5931 2.00000 43 -23.5802 2.00000 44 -23.5796 2.00000 45 -23.5128 2.00000 46 -23.5116 2.00000 47 -23.4659 2.00000 48 -23.4655 2.00000 49 -23.4378 2.00000 50 -23.4361 2.00000 51 -23.4240 2.00000 52 -23.4190 2.00000 53 -23.4045 2.00000 54 -23.4018 2.00000 55 -23.3925 2.00000 56 -23.3924 2.00000 57 -23.3126 2.00000 58 -23.3092 2.00000 59 -23.3077 2.00000 60 -23.3076 2.00000 61 -23.3032 2.00000 62 -23.2997 2.00000 63 -23.2580 2.00000 64 -23.2580 2.00000 65 -23.2346 2.00000 66 -23.2341 2.00000 67 -23.2046 2.00000 68 -23.2042 2.00000 69 -23.1375 2.00000 70 -23.1371 2.00000 71 -23.1108 2.00000 72 -23.1094 2.00000 73 -23.0869 2.00000 74 -23.0867 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10.61065 -0.001492 0.025694 0.003828 7.49718 10.71172 13.39175 -0.011376 0.010005 0.017538 -0.85340 15.04611 11.25306 -0.013318 0.040391 -0.014121 7.15926 0.21542 10.68339 -0.000395 -0.007190 -0.010382 5.97313 10.88575 13.56976 0.007327 -0.005338 -0.005336 0.02678 14.23313 12.31758 0.000144 0.028485 0.050520 1.06583 8.52224 11.78077 -0.001482 0.007915 0.004849 6.69423 17.09062 13.83376 0.007880 -0.000862 0.000143 0.53561 1.12941 21.15752 0.009267 0.000322 0.007664 1.27071 8.38508 13.31936 -0.003356 -0.000646 0.003358 6.35744 16.97581 12.30678 0.002901 -0.003892 -0.008921 0.86594 2.55104 20.59583 0.015128 0.023367 0.004106 2.24738 8.22380 9.10987 -0.002135 -0.016703 -0.007152 3.00344 7.16873 8.21620 -0.017902 0.001685 -0.009310 0.57524 24.34007 11.62882 0.009354 -0.001905 -0.007593 5.79414 14.28856 13.71194 -0.005081 -0.013504 0.004943 0.27211 24.45527 13.15752 0.000160 -0.005582 0.000314 6.27021 12.78914 13.80931 -0.005255 0.000858 -0.019805 5.01565 19.18404 18.43211 0.005984 -0.004292 -0.013437 -0.02450 21.51847 19.62296 -0.000414 0.013492 0.008611 4.74695 20.75572 18.49462 -0.001317 -0.003118 -0.005934 0.16989 19.91501 19.96479 0.014927 -0.003756 0.020028 5.95768 19.90003 11.24359 0.001421 -0.005941 0.005421 1.84565 5.48200 14.11678 0.001276 -0.009064 -0.006692 6.00725 13.17892 20.46289 0.020625 -0.005339 -0.004660 0.58293 14.94622 17.72512 -0.015451 0.004727 -0.004881 6.67328 21.19212 11.82449 0.000847 -0.000935 0.004808 1.05814 4.18911 13.63987 0.001792 0.005481 -0.003024 6.48386 14.68028 20.89436 0.020202 -0.016439 0.005032 -0.23040 14.32446 16.49877 0.003790 0.009491 0.008058 1.62103 20.54396 16.53428 0.002449 0.009796 0.002642 6.14060 4.87689 8.85226 -0.003126 -0.009266 0.004723 1.47243 18.25108 19.71513 -0.007790 0.026270 0.029099 4.81033 10.40866 18.27669 -0.005412 0.013815 0.001738 0.38877 20.81601 17.44140 0.001345 0.010631 0.024001 7.56524 4.54205 8.32753 -0.002756 0.010072 -0.004169 0.30873 18.05547 20.69889 0.027836 0.026979 -0.005145 6.26713 9.88727 18.45429 0.006004 0.013192 -0.000800 6.44262 23.44467 13.39175 -0.011376 0.010005 0.017538 0.20116 2.31315 11.25306 -0.013318 0.040391 -0.014121 -0.52324 11.60018 15.42180 0.018531 0.014725 -0.015344 4.91857 23.61870 13.56976 0.007327 -0.005338 -0.005336 1.08134 1.50017 12.31758 0.000144 0.028485 0.050520 0.58451 12.65526 15.04504 0.009593 -0.009624 0.002204 0.01128 21.25519 11.78077 -0.001482 0.007915 0.004849 7.74879 4.35766 13.83376 0.007880 -0.000862 0.000143 -0.51895 13.86236 21.15752 0.009267 0.000322 0.007664 6.56333 14.60111 16.74150 -0.007364 -0.019590 -0.000103 0.21615 21.11804 13.31936 -0.003356 -0.000646 0.003358 7.41200 4.24286 12.30678 0.002901 -0.003892 -0.008921 -0.18862 15.28400 20.59583 0.015128 0.023367 0.004106 6.18218 13.08256 16.96271 -0.012001 0.002371 -0.006835 1.19282 20.95676 9.10987 -0.002135 -0.016703 -0.007152 5.04222 17.51925 16.88262 -0.005327 0.003504 0.003797 1.94888 19.90168 8.21620 -0.017902 0.001685 -0.009310 3.59530 18.03868 17.23162 -0.006298 -0.004295 -0.001883 6.84870 1.55560 13.71194 -0.005081 -0.013504 0.004943 7.32477 0.05618 13.80931 -0.005255 0.000858 -0.019805 6.07021 6.45108 18.43211 0.005984 -0.004292 -0.013437 1.03006 8.78552 19.62296 -0.000414 0.013492 0.008611 5.80151 8.02277 18.49462 -0.001317 -0.003118 -0.005934 1.22445 7.18205 19.96479 0.014927 -0.003756 0.020028 1.63749 2.21327 17.72512 -0.015451 0.004727 -0.004881 0.82416 1.59151 16.49877 0.003790 0.009491 0.008058 3.75577 23.14161 18.27669 -0.005412 0.013815 0.001738 5.21257 22.62022 18.45429 0.006004 0.013192 -0.000800 -1.57780 24.33314 15.42180 0.018531 0.014725 -0.015344 -0.47005 25.38821 15.04504 0.009593 -0.009624 0.002204 7.61789 1.86815 16.74150 -0.007364 -0.019590 -0.000103 7.23674 0.34961 16.96271 -0.012001 0.002371 -0.006835 6.09677 4.78630 16.88262 -0.005327 0.003504 0.003797 4.64986 5.30572 17.23162 -0.006298 -0.004295 -0.001883 8.94602 7.90487 9.17132 -0.013727 -0.008030 0.006355 4.75379 9.90691 10.31661 -0.004729 -0.007521 -0.001154 5.82694 6.66587 14.08060 -0.000642 -0.004723 0.007482 1.93307 18.95226 11.26202 -0.005222 0.003381 0.004685 5.72697 2.57005 18.87450 0.008087 -0.001610 0.011386 7.89146 20.63783 9.17132 -0.013727 -0.008030 0.006355 -0.80384 17.44758 16.67080 -0.007182 0.002125 0.001028 3.69923 22.63987 10.31661 -0.004729 -0.007521 -0.001154 2.79070 15.67879 15.32896 0.003115 -0.006407 -0.002537 4.77238 19.39883 14.08060 -0.000642 -0.004723 0.007482 2.98763 6.21931 11.26202 -0.005222 0.003381 0.004685 4.67241 15.30301 18.87450 0.008087 -0.001610 0.011386 1.79137 12.70611 18.98719 0.000210 -0.004456 0.005540 0.25071 4.71462 16.67080 -0.007182 0.002125 0.001028 3.84526 2.94584 15.32896 0.003115 -0.006407 -0.002537 0.73682 25.43906 18.98719 0.000210 -0.004456 0.005540 1.62246 9.79197 10.33703 -0.003927 -0.010966 -0.005396 7.73713 10.36118 11.22463 -0.006435 -0.005444 0.003232 3.11064 5.99836 15.62081 0.000335 -0.000975 -0.003697 4.69463 19.65036 9.63579 0.009565 0.007048 0.009347 2.80980 3.59401 18.35959 0.001902 0.005932 -0.005663 0.56790 22.52493 10.33703 -0.003927 -0.010966 -0.005396 5.96813 16.20862 15.51638 -0.007307 -0.009869 0.003042 6.68257 23.09413 11.22463 -0.006435 -0.005444 0.003232 -0.16377 14.91868 14.47812 0.001925 -0.008979 0.006339 2.05608 18.73131 15.62081 0.000335 -0.000975 -0.003697 5.74919 6.91741 9.63579 0.009565 0.007048 0.009347 1.75525 16.32696 18.35959 0.001902 0.005932 -0.005663 4.52591 12.01180 19.94333 -0.008441 -0.004751 0.012005 7.02269 3.47566 15.51638 -0.007307 -0.009869 0.003042 0.89079 2.18573 14.47812 0.001925 -0.008979 0.006339 3.47135 24.74475 19.94333 -0.008441 -0.004751 0.012005 ----------------------------------------------------------------------------------- total drift: 0.033023 0.000590 0.014307 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6844576105 eV energy without entropy= -1371.6844576105 energy(sigma->0) = -1371.68445761 d Force = 0.2694797E-02[ 0.205E-02, 0.334E-02] d Energy = 0.2681110E-02 0.137E-04 d Force = 0.1462968E+02[ 0.146E+02, 0.146E+02] d Ewald = 0.1462968E+02 0.617E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002681 1 .order -0.002695 -0.003343 -0.002046 (g-gl).g = 0.168E-01 g.g = 0.175E-01 gl.gl = 0.151E-01 g(Force) = 0.175E-01 g(Stress)= 0.000E+00 ortho =-0.151E-03 gamma = 1.10740 trial = 0.19331 opt step = 0.49817 (harmonic = 0.49817) maximal distance =0.00872467 next E = -1371.686085 (d E = -0.00431) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1092916E-02 (-0.1692417E+00) number of electron 1120.0000071 magnetization augmentation part 70.0711346 magnetization free energy = -0.135080072216E+04 energy without entropy= -0.135080072216E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3708028E-02 (-0.4136950E-02) number of electron 1120.0000071 magnetization augmentation part 70.0698881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0109 1.0109 free energy = -0.135080443019E+04 energy without entropy= -0.135080443019E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2671889E-03 (-0.9532013E-04) number of electron 1120.0000071 magnetization augmentation part 70.0702074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 1.0663 1.8038 free energy = -0.135080416300E+04 energy without entropy= -0.135080416300E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6423559E-04 (-0.6593209E-04) number of electron 1120.0000071 magnetization augmentation part 70.0707315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 2.1045 1.0070 1.0070 free energy = -0.135080409876E+04 energy without entropy= -0.135080409876E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5995404E-05 (-0.1214523E-04) number of electron 1120.0000071 magnetization augmentation part 70.0705105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3246 2.4665 0.8394 0.9962 0.9962 free energy = -0.135080409277E+04 energy without entropy= -0.135080409277E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.6530172E-06 (-0.2231000E-05) number of electron 1120.0000071 magnetization augmentation part 70.0705105 magnetization free energy = -0.135080409342E+04 energy without entropy= -0.135080409342E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4144 2 -42.8057 3 -43.4144 4 -42.8463 5 -42.9723 6 -42.9611 7 -42.7749 8 -42.8057 9 -42.6009 10 -42.8463 11 -42.9723 12 -43.0177 13 -42.9611 14 -42.7749 15 -42.6009 16 -43.0177 17 -98.0919 18 -98.8930 19 -98.7937 20 -98.1159 21 -98.0919 22 -98.6513 23 -98.8706 24 -98.8930 25 -98.7937 26 -98.1159 27 -98.9194 28 -98.6513 29 -98.8706 30 -98.5853 31 -98.9194 32 -98.5853 33 -77.6821 34 -77.9125 35 -77.9113 36 -77.2625 37 -78.8878 38 -77.6821 39 -78.2119 40 -78.5231 41 -78.3805 42 -78.5185 43 -77.6335 44 -78.4193 45 -78.4567 46 -77.4462 47 -78.5399 48 -78.0923 49 -77.9480 50 -77.9125 51 -78.3791 52 -78.4510 53 -77.9113 54 -78.3273 55 -78.6402 56 -78.4341 57 -78.3790 58 -77.8015 59 -77.2625 60 -77.9761 61 -78.2000 62 -78.6728 63 -78.6854 64 -78.9157 65 -78.5861 66 -78.6449 67 -78.4734 68 -77.9758 69 -78.8878 70 -78.8827 71 -79.2767 72 -78.6300 73 -78.7358 74 -78.8698 75 -78.1874 76 -78.2119 77 -78.5231 78 -78.1822 79 -78.3805 80 -78.5185 81 -77.6335 82 -78.5107 83 -78.4193 84 -78.4567 85 -77.4462 86 -78.4521 87 -78.5399 88 -78.0923 89 -77.9480 90 -78.5533 91 -78.3791 92 -78.4510 93 -78.1932 94 -78.3273 95 -78.6402 96 -78.3082 97 -78.4341 98 -78.3790 99 -77.8015 100 -78.3965 101 -77.9761 102 -78.2000 103 -77.9230 104 -78.6728 105 -78.8897 106 -78.4762 107 -78.5902 108 -78.6854 109 -78.9157 110 -78.5861 111 -78.7267 112 -78.6449 113 -78.4734 114 -77.9758 115 -78.9022 116 -78.8827 117 -79.2767 118 -79.1699 119 -78.6300 120 -78.7358 121 -78.8698 122 -78.6641 123 -78.1874 124 -78.6619 125 -78.1822 126 -78.5107 127 -78.4521 128 -78.5533 129 -78.1932 130 -78.3082 131 -78.3965 132 -77.9230 133 -78.8897 134 -78.4762 135 -78.5902 136 -78.7267 137 -78.9022 138 -79.1699 139 -78.6641 140 -78.6619 141 -42.6264 142 -42.2025 143 -41.9275 144 -42.3488 145 -41.9691 146 -42.1644 147 -41.3927 148 -41.6962 149 -42.4011 150 -42.3439 151 -41.9212 152 -41.9275 153 -41.7139 154 -42.4163 155 -41.8265 156 -41.1760 157 -42.6264 158 -42.1775 159 -42.5157 160 -42.2025 161 -42.1790 162 -42.6217 163 -41.6815 164 -42.1655 165 -42.8287 166 -42.1519 167 -42.1837 168 -41.7883 169 -41.6790 170 -42.2754 171 -41.9275 172 -42.6705 173 -42.3488 174 -42.3639 175 -41.4785 176 -42.7194 177 -42.1714 178 -40.8870 179 -41.9691 180 -42.1644 181 -41.3927 182 -41.7843 183 -41.6962 184 -42.4011 185 -42.3439 186 -42.2942 187 -41.9212 188 -41.9275 189 -41.7139 190 -42.1264 191 -42.4163 192 -41.8265 193 -41.1760 194 -42.3208 195 -42.1775 196 -42.5157 197 -42.5867 198 -42.1790 199 -42.6217 200 -42.7689 201 -41.6815 202 -42.1655 203 -42.8287 204 -42.1930 205 -42.1519 206 -42.1837 207 -41.7883 208 -41.9525 209 -41.6790 210 -42.2183 211 -42.2754 212 -42.2328 213 -42.6705 214 -42.3639 215 -41.4785 216 -42.7194 217 -42.1714 218 -40.8870 219 -41.7843 220 -42.2942 221 -42.1264 222 -42.3208 223 -42.5867 224 -42.7689 225 -42.1930 226 -41.9525 227 -42.2183 228 -42.2328 229 -39.3617 230 -38.6347 231 -38.8463 232 -38.7251 233 -38.7710 234 -39.3617 235 -39.1009 236 -38.6347 237 -38.8210 238 -38.8463 239 -38.7251 240 -38.7710 241 -38.7868 242 -39.1009 243 -38.8210 244 -38.7868 245 -96.6159 246 -96.4580 247 -97.0875 248 -96.7682 249 -96.7016 250 -96.6159 251 -97.4132 252 -96.4580 253 -97.2287 254 -97.0875 255 -96.7682 256 -96.7016 257 -96.1392 258 -97.4132 259 -97.2287 260 -96.1392 E-fermi : -3.4207 XC(G=0): -4.1908 alpha+bet : -3.4415 Fermi energy: -3.4207302272 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0636 2.00000 2 -32.0636 2.00000 3 -31.8189 2.00000 4 -31.8189 2.00000 5 -31.5751 2.00000 6 -31.5751 2.00000 7 -31.5555 2.00000 8 -31.5555 2.00000 9 -31.5195 2.00000 10 -31.5195 2.00000 11 -31.4991 2.00000 12 -31.4991 2.00000 13 -31.4494 2.00000 14 -31.4494 2.00000 15 -31.3563 2.00000 16 -31.3563 2.00000 17 -27.3303 2.00000 18 -27.3303 2.00000 19 -27.3003 2.00000 20 -27.3003 2.00000 21 -27.2589 2.00000 22 -27.2589 2.00000 23 -27.1416 2.00000 24 -27.1416 2.00000 25 -27.0389 2.00000 26 -27.0389 2.00000 27 -26.9676 2.00000 28 -26.9676 2.00000 29 -26.4820 2.00000 30 -26.4820 2.00000 31 -26.4420 2.00000 32 -26.4420 2.00000 33 -23.9141 2.00000 34 -23.9141 2.00000 35 -23.8476 2.00000 36 -23.8476 2.00000 37 -23.7514 2.00000 38 -23.7513 2.00000 39 -23.6767 2.00000 40 -23.6759 2.00000 41 -23.5972 2.00000 42 -23.5963 2.00000 43 -23.5796 2.00000 44 -23.5790 2.00000 45 -23.5140 2.00000 46 -23.5128 2.00000 47 -23.4652 2.00000 48 -23.4649 2.00000 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-0.006030 -0.000693 7.06422 0.44355 20.46410 0.016467 0.000794 -0.004371 7.72793 8.45827 11.82561 0.001386 -0.008892 0.005902 0.00371 16.92106 13.63976 0.002879 0.008889 -0.003609 7.53872 1.94670 20.89315 0.017067 -0.016762 0.010362 2.67508 7.81018 16.53442 0.002610 0.009061 0.001905 5.08350 17.61126 8.85231 0.022012 -0.033269 -0.005421 2.52740 5.51962 19.71494 0.005235 0.010944 0.010436 1.44422 8.08450 17.44277 -0.007480 0.003642 0.029924 6.50932 17.27545 8.32733 -0.004951 0.017122 -0.003203 1.36363 5.32411 20.69743 0.000648 -0.005227 0.008237 8.72978 0.40407 10.61278 -0.017855 0.037855 -0.005450 7.49798 10.71274 13.39184 0.002232 0.002551 0.004472 -0.85414 15.04885 11.25262 0.005586 0.028789 -0.017684 7.16065 0.21505 10.68288 -0.008880 -0.007596 -0.011715 5.97437 10.88520 13.56930 -0.000969 -0.008206 -0.008938 0.02525 14.23847 12.32006 0.001352 0.032676 0.022588 1.06563 8.52179 11.78229 -0.004315 -0.000019 0.010496 6.69420 17.08991 13.83428 0.009774 0.003065 -0.011778 0.53758 1.13025 21.15730 0.006141 -0.007935 0.013154 1.27059 8.38486 13.32060 -0.002583 -0.000572 0.008511 6.35773 16.97539 12.30696 -0.006559 -0.013218 -0.019030 0.86634 2.55141 20.59537 0.019832 0.017629 -0.001381 2.24604 8.22365 9.10804 0.000709 -0.002949 -0.000644 3.00168 7.16907 8.21398 -0.008527 0.000318 -0.015530 0.57679 24.33955 11.62800 0.011259 0.003849 -0.005462 5.79368 14.28725 13.71333 -0.002905 -0.021176 0.002366 0.27264 24.45573 13.15622 0.006456 0.001031 -0.006882 6.26948 12.78775 13.80876 0.021243 -0.020156 0.001588 5.01581 19.18417 18.43179 0.012466 -0.003117 -0.009996 -0.02417 21.51973 19.62476 -0.013461 -0.009437 0.009267 4.74753 20.75549 18.49579 -0.000522 0.000177 -0.006165 0.17092 19.91492 19.96424 0.004831 0.008937 0.017354 5.95748 19.89965 11.24520 -0.007410 -0.012985 -0.005506 1.84601 5.48100 14.11600 0.006662 -0.006030 -0.000693 6.00967 13.17651 20.46410 0.016467 0.000794 -0.004371 0.58320 14.94689 17.72540 -0.020282 0.000616 -0.009926 6.67337 21.19123 11.82561 0.001386 -0.008892 0.005902 1.05826 4.18811 13.63976 0.002879 0.008889 -0.003609 6.48416 14.67966 20.89315 0.017067 -0.016762 0.010362 -0.23056 14.32284 16.49957 0.005534 0.014844 0.006485 1.62052 20.54314 16.53442 0.002610 0.009061 0.001905 6.13805 4.87831 8.85231 0.022012 -0.033269 -0.005421 1.47284 18.25258 19.71494 0.005235 0.010944 0.010436 4.80995 10.40818 18.27779 -0.000742 0.008440 -0.005242 0.38966 20.81745 17.44277 -0.007480 0.003642 0.029924 7.56388 4.54250 8.32733 -0.004951 0.017122 -0.003203 0.30907 18.05707 20.69743 0.000648 -0.005227 0.008237 6.26692 9.88776 18.45461 0.007749 0.009503 -0.000394 6.44342 23.44570 13.39184 0.002232 0.002551 0.004472 0.20042 2.31590 11.25262 0.005586 0.028789 -0.017684 -0.52219 11.60136 15.41968 0.003550 0.014494 -0.009796 4.91981 23.61815 13.56930 -0.000969 -0.008206 -0.008938 1.07981 1.50551 12.32006 0.001352 0.032676 0.022588 0.58701 12.65488 15.04445 0.010717 0.006587 0.003169 0.01107 21.25474 11.78229 -0.004315 -0.000019 0.010496 7.74876 4.35696 13.83428 0.009774 0.003065 -0.011778 -0.51697 13.86320 21.15730 0.006141 -0.007935 0.013154 6.56370 14.60035 16.74133 -0.008566 -0.016549 -0.002480 0.21603 21.11782 13.32060 -0.002583 -0.000572 0.008511 7.41229 4.24243 12.30696 -0.006559 -0.013218 -0.019030 -0.18822 15.28436 20.59537 0.019832 0.017629 -0.001381 6.18209 13.08140 16.96369 0.002924 0.030034 0.005018 1.19149 20.95661 9.10804 0.000709 -0.002949 -0.000644 5.04292 17.51892 16.88263 -0.007484 0.003829 0.001874 1.94712 19.90202 8.21398 -0.008527 0.000318 -0.015530 3.59533 18.03767 17.23254 0.002796 -0.006247 -0.001526 6.84824 1.55429 13.71333 -0.002905 -0.021176 0.002366 7.32404 0.05480 13.80876 0.021243 -0.020156 0.001588 6.07037 6.45122 18.43179 0.012466 -0.003117 -0.009996 1.03039 8.78677 19.62476 -0.013461 -0.009437 0.009267 5.80209 8.02253 18.49579 -0.000522 0.000177 -0.006165 1.22548 7.18197 19.96424 0.004831 0.008937 0.017354 1.63776 2.21394 17.72540 -0.020282 0.000616 -0.009926 0.82400 1.58988 16.49957 0.005534 0.014844 0.006485 3.75539 23.14113 18.27779 -0.000742 0.008440 -0.005242 5.21236 22.62071 18.45461 0.007749 0.009503 -0.000394 -1.57675 24.33431 15.41968 0.003550 0.014494 -0.009796 -0.46755 25.38784 15.04445 0.010717 0.006587 0.003169 7.61826 1.86740 16.74133 -0.008566 -0.016549 -0.002480 7.23665 0.34844 16.96369 0.002924 0.030034 0.005018 6.09747 4.78597 16.88263 -0.007484 0.003829 0.001874 4.64989 5.30471 17.23254 0.002796 -0.006247 -0.001526 8.94655 7.90391 9.17137 -0.016342 -0.009460 0.008040 4.75227 9.90679 10.31574 -0.002537 -0.010389 0.002239 5.82651 6.66505 14.08032 -0.000932 -0.004165 0.008997 1.93292 18.95258 11.26034 -0.005899 0.003462 0.007932 5.72666 2.57002 18.87476 0.010200 -0.000931 0.013499 7.89199 20.63687 9.17137 -0.016342 -0.009460 0.008040 -0.80415 17.44840 16.67082 -0.007769 0.001661 0.001776 3.69771 22.63975 10.31574 -0.002537 -0.010389 0.002239 2.79064 15.67966 15.32872 0.002757 -0.006225 -0.003444 4.77195 19.39801 14.08032 -0.000932 -0.004165 0.008997 2.98747 6.21962 11.26034 -0.005899 0.003462 0.007932 4.67210 15.30298 18.87476 0.010200 -0.000931 0.013499 1.79156 12.70641 18.98767 -0.000264 -0.006468 0.004961 0.25041 4.71545 16.67082 -0.007769 0.001661 0.001776 3.84520 2.94671 15.32872 0.002757 -0.006225 -0.003444 0.73700 25.43937 18.98767 -0.000264 -0.006468 0.004961 1.62132 9.79113 10.33727 -0.002652 -0.009138 -0.005662 7.73580 10.35976 11.22517 -0.005979 -0.004714 0.001060 3.10943 5.99846 15.62110 0.002944 -0.001467 -0.003970 4.69319 19.64998 9.63702 0.011850 0.008376 0.008289 2.80990 3.59513 18.35910 0.001064 0.005007 -0.005456 0.56677 22.52408 10.33727 -0.002652 -0.009138 -0.005662 5.96801 16.20820 15.51636 -0.007456 -0.010589 0.001635 6.68124 23.09272 11.22517 -0.005979 -0.004714 0.001060 -0.16435 14.91856 14.47922 0.002201 -0.010660 0.003938 2.05487 18.73142 15.62110 0.002944 -0.001467 -0.003970 5.74775 6.91702 9.63702 0.011850 0.008376 0.008289 1.75534 16.32809 18.35910 0.001064 0.005007 -0.005456 4.52615 12.01257 19.94573 -0.009753 -0.007107 0.008869 7.02257 3.47525 15.51636 -0.007456 -0.010589 0.001635 0.89021 2.18561 14.47922 0.002201 -0.010660 0.003938 3.47159 24.74552 19.94573 -0.009753 -0.007107 0.008869 ----------------------------------------------------------------------------------- total drift: 0.036558 0.009002 0.010406 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6859574055 eV energy without entropy= -1371.6859574055 energy(sigma->0) = -1371.68595741 d Force = 0.1493664E-02[-0.240E-03, 0.323E-02] d Energy = 0.1499795E-02-0.613E-05 d Force = 0.2308186E+02[ 0.231E+02, 0.231E+02] d Ewald = 0.2308187E+02-0.699E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2845288E-02 (-0.8328913E-01) number of electron 1120.0000072 magnetization augmentation part 70.0718359 magnetization free energy = -0.135080693805E+04 energy without entropy= -0.135080693805E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1784875E-02 (-0.1992410E-02) number of electron 1120.0000072 magnetization augmentation part 70.0718731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9521 0.9521 free energy = -0.135080872293E+04 energy without entropy= -0.135080872293E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1030724E-03 (-0.4392081E-04) number of electron 1120.0000072 magnetization augmentation part 70.0716645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 1.0444 1.6771 free energy = -0.135080861986E+04 energy without entropy= -0.135080861986E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2687999E-04 (-0.2967369E-04) number of electron 1120.0000072 magnetization augmentation part 70.0716475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 2.0028 0.9567 0.9567 free energy = -0.135080859298E+04 energy without entropy= -0.135080859298E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.9258802E-06 (-0.5026418E-05) number of electron 1120.0000072 magnetization augmentation part 70.0716475 magnetization free energy = -0.135080859390E+04 energy without entropy= -0.135080859390E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4140 2 -42.8038 3 -43.4140 4 -42.8474 5 -42.9756 6 -42.9612 7 -42.7757 8 -42.8038 9 -42.6010 10 -42.8474 11 -42.9756 12 -43.0175 13 -42.9612 14 -42.7757 15 -42.6010 16 -43.0175 17 -98.0903 18 -98.8918 19 -98.7927 20 -98.1154 21 -98.0903 22 -98.6480 23 -98.8697 24 -98.8918 25 -98.7927 26 -98.1154 27 -98.9192 28 -98.6480 29 -98.8697 30 -98.5866 31 -98.9192 32 -98.5866 33 -77.6894 34 -77.9129 35 -77.9131 36 -77.2480 37 -78.8889 38 -77.6894 39 -78.2070 40 -78.5227 41 -78.3774 42 -78.5184 43 -77.6339 44 -78.4163 45 -78.4562 46 -77.4438 47 -78.5405 48 -78.0929 49 -77.9528 50 -77.9129 51 -78.3781 52 -78.4537 53 -77.9131 54 -78.3260 55 -78.6391 56 -78.4350 57 -78.3762 58 -77.7974 59 -77.2480 60 -77.9706 61 -78.1950 62 -78.6712 63 -78.6832 64 -78.9148 65 -78.5869 66 -78.6453 67 -78.4741 68 -77.9829 69 -78.8889 70 -78.8839 71 -79.2736 72 -78.6263 73 -78.7343 74 -78.8704 75 -78.1883 76 -78.2070 77 -78.5227 78 -78.1857 79 -78.3774 80 -78.5184 81 -77.6339 82 -78.5095 83 -78.4163 84 -78.4562 85 -77.4438 86 -78.4516 87 -78.5405 88 -78.0929 89 -77.9528 90 -78.5522 91 -78.3781 92 -78.4537 93 -78.1915 94 -78.3260 95 -78.6391 96 -78.3106 97 -78.4350 98 -78.3762 99 -77.7974 100 -78.3989 101 -77.9706 102 -78.1950 103 -77.9244 104 -78.6712 105 -78.8910 106 -78.4747 107 -78.5921 108 -78.6832 109 -78.9148 110 -78.5869 111 -78.7271 112 -78.6453 113 -78.4741 114 -77.9829 115 -78.9035 116 -78.8839 117 -79.2736 118 -79.1712 119 -78.6263 120 -78.7343 121 -78.8704 122 -78.6650 123 -78.1883 124 -78.6623 125 -78.1857 126 -78.5095 127 -78.4516 128 -78.5522 129 -78.1915 130 -78.3106 131 -78.3989 132 -77.9244 133 -78.8910 134 -78.4747 135 -78.5921 136 -78.7271 137 -78.9035 138 -79.1712 139 -78.6650 140 -78.6623 141 -42.6305 142 -42.2037 143 -41.9252 144 -42.3470 145 -41.9684 146 -42.1638 147 -41.3938 148 -41.6927 149 -42.4031 150 -42.3512 151 -41.9220 152 -41.9297 153 -41.7297 154 -42.4155 155 -41.8238 156 -41.1875 157 -42.6305 158 -42.1797 159 -42.5074 160 -42.2037 161 -42.1832 162 -42.6148 163 -41.6779 164 -42.1670 165 -42.8278 166 -42.1455 167 -42.1778 168 -41.7861 169 -41.6835 170 -42.2779 171 -41.9252 172 -42.6752 173 -42.3470 174 -42.3634 175 -41.4757 176 -42.7228 177 -42.1714 178 -40.8854 179 -41.9684 180 -42.1638 181 -41.3938 182 -41.7858 183 -41.6927 184 -42.4031 185 -42.3512 186 -42.2942 187 -41.9220 188 -41.9297 189 -41.7297 190 -42.1262 191 -42.4155 192 -41.8238 193 -41.1875 194 -42.3210 195 -42.1797 196 -42.5074 197 -42.5935 198 -42.1832 199 -42.6148 200 -42.7691 201 -41.6779 202 -42.1670 203 -42.8278 204 -42.1914 205 -42.1455 206 -42.1778 207 -41.7861 208 -41.9529 209 -41.6835 210 -42.2201 211 -42.2779 212 -42.2309 213 -42.6752 214 -42.3634 215 -41.4757 216 -42.7228 217 -42.1714 218 -40.8854 219 -41.7858 220 -42.2942 221 -42.1262 222 -42.3210 223 -42.5935 224 -42.7691 225 -42.1914 226 -41.9529 227 -42.2201 228 -42.2309 229 -39.3603 230 -38.6323 231 -38.8438 232 -38.7209 233 -38.7715 234 -39.3603 235 -39.1007 236 -38.6323 237 -38.8215 238 -38.8438 239 -38.7209 240 -38.7715 241 -38.7883 242 -39.1007 243 -38.8215 244 -38.7883 245 -96.6143 246 -96.4561 247 -97.0860 248 -96.7658 249 -96.7013 250 -96.6143 251 -97.4128 252 -96.4561 253 -97.2298 254 -97.0860 255 -96.7658 256 -96.7013 257 -96.1404 258 -97.4128 259 -97.2298 260 -96.1404 E-fermi : -3.4198 XC(G=0): -4.1893 alpha+bet : -3.4415 Fermi energy: -3.4197590023 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0622 2.00000 2 -32.0622 2.00000 3 -31.8186 2.00000 4 -31.8186 2.00000 5 -31.5727 2.00000 6 -31.5727 2.00000 7 -31.5559 2.00000 8 -31.5559 2.00000 9 -31.5209 2.00000 10 -31.5209 2.00000 11 -31.4996 2.00000 12 -31.4996 2.00000 13 -31.4452 2.00000 14 -31.4452 2.00000 15 -31.3540 2.00000 16 -31.3540 2.00000 17 -27.3302 2.00000 18 -27.3302 2.00000 19 -27.2981 2.00000 20 -27.2981 2.00000 21 -27.2586 2.00000 22 -27.2586 2.00000 23 -27.1417 2.00000 24 -27.1417 2.00000 25 -27.0382 2.00000 26 -27.0382 2.00000 27 -26.9675 2.00000 28 -26.9675 2.00000 29 -26.4838 2.00000 30 -26.4838 2.00000 31 -26.4434 2.00000 32 -26.4434 2.00000 33 -23.9090 2.00000 34 -23.9090 2.00000 35 -23.8499 2.00000 36 -23.8499 2.00000 37 -23.7539 2.00000 38 -23.7538 2.00000 39 -23.6766 2.00000 40 -23.6758 2.00000 41 -23.5971 2.00000 42 -23.5963 2.00000 43 -23.5791 2.00000 44 -23.5786 2.00000 45 -23.5155 2.00000 46 -23.5144 2.00000 47 -23.4647 2.00000 48 -23.4644 2.00000 49 -23.4376 2.00000 50 -23.4361 2.00000 51 -23.4233 2.00000 52 -23.4183 2.00000 53 -23.4056 2.00000 54 -23.4034 2.00000 55 -23.3978 2.00000 56 -23.3970 2.00000 57 -23.3103 2.00000 58 -23.3076 2.00000 59 -23.3057 2.00000 60 -23.3042 2.00000 61 -23.3008 2.00000 62 -23.2964 2.00000 63 -23.2518 2.00000 64 -23.2517 2.00000 65 -23.2361 2.00000 66 -23.2356 2.00000 67 -23.2026 2.00000 68 -23.2021 2.00000 69 -23.1407 2.00000 70 -23.1406 2.00000 71 -23.1088 2.00000 72 -23.1074 2.00000 73 -23.0865 2.00000 74 -23.0861 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10.61415 -0.003259 0.033234 -0.002525 7.49854 10.71346 13.39196 0.006631 -0.000770 0.000282 -0.85457 15.05105 11.25211 0.017150 0.019864 -0.017300 7.16147 0.21471 10.68239 -0.008277 -0.005398 -0.014055 5.97518 10.88473 13.56887 -0.010082 -0.010975 -0.012899 0.02424 14.24247 12.32200 0.000793 0.034439 0.011519 1.06544 8.52148 11.78344 -0.006485 -0.005106 0.010966 6.69429 17.08947 13.83449 0.007807 -0.001696 -0.005282 0.53899 1.13072 21.15731 0.008861 -0.006201 0.007497 1.27048 8.38471 13.32153 -0.007638 -0.008819 0.000985 6.35784 16.97494 12.30685 -0.001798 -0.006713 -0.008843 0.86686 2.55187 20.59505 0.020360 0.012831 -0.005501 2.24515 8.22352 9.10680 0.002686 0.009126 0.004214 3.00039 7.16930 8.21230 -0.004470 0.000100 -0.017987 0.57798 24.33924 11.62739 0.012073 0.006726 -0.003992 5.79334 14.28611 13.71429 -0.000124 -0.006692 0.009259 0.27307 24.45605 13.15525 0.007591 0.002464 -0.007186 6.26925 12.78657 13.80841 0.021204 -0.016629 0.000144 5.01607 19.18422 18.43145 0.016455 0.001018 -0.006263 -0.02412 21.52046 19.62609 -0.010985 -0.004891 0.008997 4.74791 20.75533 18.49650 -0.002679 0.005397 -0.007575 0.17167 19.91497 19.96408 -0.000170 0.017404 0.014091 5.95725 19.89923 11.24622 -0.008685 -0.014737 -0.007905 1.84634 5.48025 14.11546 0.008180 -0.004968 0.001037 6.01150 13.17489 20.46485 0.010861 0.005503 -0.002577 0.58313 14.94735 17.72547 -0.018016 0.003004 -0.009334 6.67345 21.19051 11.82644 0.001790 -0.011209 0.006146 1.05839 4.18755 13.63965 0.001954 0.001356 -0.001821 6.48457 14.67903 20.89247 0.006731 0.002618 0.022872 -0.23060 14.32193 16.50018 0.006991 0.016044 0.009270 1.62021 20.54270 16.53454 0.004219 0.004595 -0.001122 6.13661 4.87885 8.85228 0.018709 -0.024003 -0.001254 1.47317 18.25372 19.71494 0.023650 -0.009717 -0.017602 4.80969 10.40796 18.27846 0.004565 0.002228 -0.009748 0.39016 20.81847 17.44405 -0.002771 0.004390 0.027592 7.56290 4.54301 8.32715 -0.016975 0.015277 0.000446 0.30931 18.05808 20.69655 -0.011373 -0.022513 0.013789 6.26686 9.88820 18.45482 0.005810 0.006245 -0.000905 6.44398 23.44642 13.39196 0.006631 -0.000770 0.000282 0.19998 2.31810 11.25211 0.017150 0.019864 -0.017300 -0.52143 11.60233 15.41813 -0.011399 0.011513 -0.003236 4.92063 23.61768 13.56887 -0.010082 -0.010975 -0.012899 1.07880 1.50951 12.32200 0.000793 0.034439 0.011519 0.58882 12.65471 15.04409 0.010058 0.003141 0.003184 0.01088 21.25443 11.78344 -0.006485 -0.005106 0.010966 7.74885 4.35652 13.83449 0.007807 -0.001696 -0.005282 -0.51557 13.86367 21.15731 0.008861 -0.006201 0.007497 6.56384 14.59964 16.74119 -0.006928 -0.019498 0.003595 0.21592 21.11766 13.32153 -0.007638 -0.008819 0.000985 7.41240 4.24198 12.30685 -0.001798 -0.006713 -0.008843 -0.18770 15.28483 20.59505 0.020360 0.012831 -0.005501 6.18206 13.08098 16.96442 0.006305 0.032036 0.007793 1.19059 20.95647 9.10680 0.002686 0.009126 0.004214 5.04330 17.51875 16.88266 -0.005095 0.001553 -0.003103 1.94583 19.90225 8.21230 -0.004470 0.000100 -0.017987 3.59539 18.03691 17.23313 0.011782 -0.007719 0.001009 6.84790 1.55315 13.71429 -0.000124 -0.006692 0.009259 7.32381 0.05362 13.80841 0.021204 -0.016629 0.000144 6.07063 6.45127 18.43145 0.016455 0.001018 -0.006263 1.03044 8.78750 19.62609 -0.010985 -0.004891 0.008997 5.80247 8.02237 18.49650 -0.002679 0.005397 -0.007575 1.22623 7.18202 19.96408 -0.000170 0.017404 0.014091 1.63769 2.21440 17.72547 -0.018016 0.003004 -0.009334 0.82396 1.58897 16.50018 0.006991 0.016044 0.009270 3.75513 23.14091 18.27846 0.004565 0.002228 -0.009748 5.21231 22.62116 18.45482 0.005810 0.006245 -0.000905 -1.57599 24.33528 15.41813 -0.011399 0.011513 -0.003236 -0.46574 25.38767 15.04409 0.010058 0.003141 0.003184 7.61840 1.86669 16.74119 -0.006928 -0.019498 0.003595 7.23662 0.34803 16.96442 0.006305 0.032036 0.007793 6.09786 4.78580 16.88266 -0.005095 0.001553 -0.003103 4.64995 5.30395 17.23313 0.011782 -0.007719 0.001009 8.94671 7.90315 9.17150 -0.018178 -0.008737 0.009560 4.75121 9.90658 10.31519 -0.002874 -0.009101 0.002529 5.82621 6.66445 14.08024 -0.000924 -0.001670 0.009651 1.93274 18.95283 11.25931 -0.005302 0.004158 0.010203 5.72658 2.56999 18.87511 0.011374 -0.000171 0.013927 7.89215 20.63610 9.17150 -0.018178 -0.008737 0.009560 -0.80446 17.44897 16.67086 -0.007819 0.000405 0.001665 3.69665 22.63954 10.31519 -0.002874 -0.009101 0.002529 2.79064 15.68018 15.32851 0.003012 -0.007211 -0.004762 4.77165 19.39741 14.08024 -0.000924 -0.001670 0.009651 2.98730 6.21988 11.25931 -0.005302 0.004158 0.010203 4.67202 15.30295 18.87511 0.011374 -0.000171 0.013927 1.79168 12.70654 18.98806 0.000006 -0.007097 0.004353 0.25010 4.71602 16.67086 -0.007819 0.000405 0.001665 3.84520 2.94722 15.32851 0.003012 -0.007211 -0.004762 0.73713 25.43949 18.98806 0.000006 -0.007097 0.004353 1.62053 9.79045 10.33736 -0.003195 -0.008878 -0.004820 7.73482 10.35875 11.22554 -0.005478 -0.004954 0.001254 3.10864 5.99851 15.62126 0.003637 -0.002249 -0.003838 4.69237 19.64982 9.63795 0.013572 0.009284 0.007470 2.80998 3.59595 18.35870 0.001537 0.003898 -0.004915 0.56597 22.52340 10.33736 -0.003195 -0.008878 -0.004820 5.96784 16.20779 15.51637 -0.007155 -0.012492 0.001909 6.68026 23.09171 11.22554 -0.005478 -0.004954 0.001254 -0.16471 14.91835 14.48001 0.002972 -0.011715 0.002766 2.05409 18.73147 15.62126 0.003637 -0.002249 -0.003838 5.74693 6.91686 9.63795 0.013572 0.009284 0.007470 1.75542 16.32890 18.35870 0.001537 0.003898 -0.004915 4.52619 12.01300 19.94746 -0.009903 -0.009164 0.006443 7.02240 3.47484 15.51637 -0.007155 -0.012492 0.001909 0.88984 2.18540 14.48001 0.002972 -0.011715 0.002766 3.47163 24.74596 19.94746 -0.009903 -0.009164 0.006443 ----------------------------------------------------------------------------------- total drift: 0.031343 -0.003671 0.010476 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6886199703 eV energy without entropy= -1371.6886199703 energy(sigma->0) = -1371.68861997 d Force = 0.2644509E-02[ 0.204E-02, 0.325E-02] d Energy = 0.2662565E-02-0.181E-04 d Force = 0.1638182E+02[ 0.164E+02, 0.164E+02] d Ewald = 0.1638181E+02 0.108E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002663 1 .order -0.002645 -0.003252 -0.002037 (g-gl).g = 0.141E-01 g.g = 0.134E-01 gl.gl = 0.175E-01 g(Force) = 0.134E-01 g(Stress)= 0.000E+00 ortho =-0.786E-03 gamma = 0.80783 trial = 0.25428 opt step = 0.68082 (harmonic = 0.68082) maximal distance =0.01070540 next E = -1371.690311 (d E = -0.00435) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2518547E-04 (-0.2337976E+00) number of electron 1120.0000074 magnetization augmentation part 70.0741232 magnetization free energy = -0.135080861816E+04 energy without entropy= -0.135080861816E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4999120E-02 (-0.5575403E-02) number of electron 1120.0000074 magnetization augmentation part 70.0743353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9542 0.9542 free energy = -0.135081361728E+04 energy without entropy= -0.135081361728E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3055732E-03 (-0.1223499E-03) number of electron 1120.0000074 magnetization augmentation part 70.0738687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 1.0386 1.7045 free energy = -0.135081331171E+04 energy without entropy= -0.135081331171E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.9078070E-04 (-0.8531954E-04) number of electron 1120.0000074 magnetization augmentation part 70.0737923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 2.0137 0.9602 0.9602 free energy = -0.135081322093E+04 energy without entropy= -0.135081322093E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4115602E-05 (-0.1500012E-04) number of electron 1120.0000074 magnetization augmentation part 70.0739737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2993 2.3351 0.8414 1.0103 1.0103 free energy = -0.135081321681E+04 energy without entropy= -0.135081321681E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2290646E-05 (-0.3825734E-05) number of electron 1120.0000074 magnetization augmentation part 70.0739737 magnetization free energy = -0.135081321910E+04 energy without entropy= -0.135081321910E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4148 2 -42.8004 3 -43.4148 4 -42.8490 5 -42.9831 6 -42.9621 7 -42.7769 8 -42.8004 9 -42.6013 10 -42.8490 11 -42.9831 12 -43.0164 13 -42.9621 14 -42.7769 15 -42.6013 16 -43.0164 17 -98.0871 18 -98.8898 19 -98.7917 20 -98.1145 21 -98.0871 22 -98.6409 23 -98.8688 24 -98.8898 25 -98.7917 26 -98.1145 27 -98.9189 28 -98.6409 29 -98.8688 30 -98.5891 31 -98.9189 32 -98.5891 33 -77.7012 34 -77.9113 35 -77.9178 36 -77.2238 37 -78.8912 38 -77.7012 39 -78.1976 40 -78.5246 41 -78.3725 42 -78.5207 43 -77.6346 44 -78.4114 45 -78.4557 46 -77.4399 47 -78.5397 48 -78.0948 49 -77.9618 50 -77.9113 51 -78.3741 52 -78.4568 53 -77.9178 54 -78.3238 55 -78.6367 56 -78.4376 57 -78.3716 58 -77.7903 59 -77.2238 60 -77.9611 61 -78.1881 62 -78.6681 63 -78.6797 64 -78.9131 65 -78.5890 66 -78.6462 67 -78.4761 68 -77.9953 69 -78.8912 70 -78.8849 71 -79.2683 72 -78.6198 73 -78.7318 74 -78.8721 75 -78.1889 76 -78.1976 77 -78.5246 78 -78.1905 79 -78.3725 80 -78.5207 81 -77.6346 82 -78.5073 83 -78.4114 84 -78.4557 85 -77.4399 86 -78.4504 87 -78.5397 88 -78.0948 89 -77.9618 90 -78.5516 91 -78.3741 92 -78.4568 93 -78.1879 94 -78.3238 95 -78.6367 96 -78.3138 97 -78.4376 98 -78.3716 99 -77.7903 100 -78.4025 101 -77.9611 102 -78.1881 103 -77.9275 104 -78.6681 105 -78.8923 106 -78.4729 107 -78.5954 108 -78.6797 109 -78.9131 110 -78.5890 111 -78.7274 112 -78.6462 113 -78.4761 114 -77.9953 115 -78.9052 116 -78.8849 117 -79.2683 118 -79.1731 119 -78.6198 120 -78.7318 121 -78.8721 122 -78.6661 123 -78.1889 124 -78.6629 125 -78.1905 126 -78.5073 127 -78.4504 128 -78.5516 129 -78.1879 130 -78.3138 131 -78.4025 132 -77.9275 133 -78.8923 134 -78.4729 135 -78.5954 136 -78.7274 137 -78.9052 138 -79.1731 139 -78.6661 140 -78.6629 141 -42.6378 142 -42.2062 143 -41.9204 144 -42.3438 145 -41.9668 146 -42.1626 147 -41.3960 148 -41.6864 149 -42.4062 150 -42.3642 151 -41.9232 152 -41.9344 153 -41.7568 154 -42.4145 155 -41.8213 156 -41.2077 157 -42.6378 158 -42.1821 159 -42.4936 160 -42.2062 161 -42.1895 162 -42.6035 163 -41.6712 164 -42.1693 165 -42.8267 166 -42.1336 167 -42.1681 168 -41.7829 169 -41.6901 170 -42.2810 171 -41.9204 172 -42.6828 173 -42.3438 174 -42.3613 175 -41.4714 176 -42.7293 177 -42.1720 178 -40.8839 179 -41.9668 180 -42.1626 181 -41.3960 182 -41.7879 183 -41.6864 184 -42.4062 185 -42.3642 186 -42.2940 187 -41.9232 188 -41.9344 189 -41.7568 190 -42.1258 191 -42.4145 192 -41.8213 193 -41.2077 194 -42.3215 195 -42.1821 196 -42.4936 197 -42.6047 198 -42.1895 199 -42.6035 200 -42.7687 201 -41.6712 202 -42.1693 203 -42.8267 204 -42.1887 205 -42.1336 206 -42.1681 207 -41.7829 208 -41.9535 209 -41.6901 210 -42.2230 211 -42.2810 212 -42.2278 213 -42.6828 214 -42.3613 215 -41.4714 216 -42.7293 217 -42.1720 218 -40.8839 219 -41.7879 220 -42.2940 221 -42.1258 222 -42.3215 223 -42.6047 224 -42.7687 225 -42.1887 226 -41.9535 227 -42.2230 228 -42.2278 229 -39.3570 230 -38.6265 231 -38.8389 232 -38.7134 233 -38.7722 234 -39.3570 235 -39.1002 236 -38.6265 237 -38.8219 238 -38.8389 239 -38.7134 240 -38.7722 241 -38.7909 242 -39.1002 243 -38.8219 244 -38.7909 245 -96.6104 246 -96.4515 247 -97.0831 248 -96.7617 249 -96.7007 250 -96.6104 251 -97.4118 252 -96.4515 253 -97.2313 254 -97.0831 255 -96.7617 256 -96.7007 257 -96.1426 258 -97.4118 259 -97.2313 260 -96.1426 E-fermi : -3.4161 XC(G=0): -4.1886 alpha+bet : -3.4415 Fermi energy: -3.4160649290 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0589 2.00000 2 -32.0589 2.00000 3 -31.8181 2.00000 4 -31.8181 2.00000 5 -31.5679 2.00000 6 -31.5679 2.00000 7 -31.5563 2.00000 8 -31.5563 2.00000 9 -31.5234 2.00000 10 -31.5234 2.00000 11 -31.5003 2.00000 12 -31.5003 2.00000 13 -31.4379 2.00000 14 -31.4379 2.00000 15 -31.3482 2.00000 16 -31.3482 2.00000 17 -27.3301 2.00000 18 -27.3301 2.00000 19 -27.2952 2.00000 20 -27.2952 2.00000 21 -27.2580 2.00000 22 -27.2580 2.00000 23 -27.1425 2.00000 24 -27.1425 2.00000 25 -27.0361 2.00000 26 -27.0361 2.00000 27 -26.9668 2.00000 28 -26.9668 2.00000 29 -26.4872 2.00000 30 -26.4872 2.00000 31 -26.4457 2.00000 32 -26.4457 2.00000 33 -23.9007 2.00000 34 -23.9007 2.00000 35 -23.8532 2.00000 36 -23.8532 2.00000 37 -23.7572 2.00000 38 -23.7571 2.00000 39 -23.6765 2.00000 40 -23.6757 2.00000 41 -23.5975 2.00000 42 -23.5967 2.00000 43 -23.5784 2.00000 44 -23.5778 2.00000 45 -23.5184 2.00000 46 -23.5175 2.00000 47 -23.4637 2.00000 48 -23.4636 2.00000 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-0.003039 0.003850 7.06913 0.43923 20.46612 0.001922 0.013753 0.000541 7.72815 8.45636 11.82783 0.002420 -0.015463 0.006465 0.00403 16.91956 13.63946 0.000347 -0.011427 0.001116 7.53982 1.94503 20.89132 -0.010322 0.034481 0.043190 2.67424 7.80900 16.53474 0.006707 -0.002729 -0.006450 5.07963 17.61272 8.85223 0.012479 -0.007666 0.005852 2.52830 5.52267 19.71495 0.054745 -0.044473 -0.065084 1.44557 8.08721 17.44621 0.005591 0.005936 0.023154 6.50670 17.27682 8.32686 -0.036983 0.012294 0.006483 1.36427 5.32683 20.69508 -0.031911 -0.052134 0.023131 8.73016 0.40840 10.61644 0.020169 0.025798 0.002602 7.49949 10.71467 13.39215 0.014310 -0.006419 -0.007088 -0.85530 15.05474 11.25125 0.036429 0.004809 -0.016623 7.16286 0.21414 10.68158 -0.007708 -0.002260 -0.018034 5.97656 10.88393 13.56816 -0.025400 -0.015826 -0.019860 0.02254 14.24917 12.32526 -0.000169 0.037154 -0.006667 1.06512 8.52097 11.78537 -0.010071 -0.013417 0.011574 6.69446 17.08874 13.83483 0.004585 -0.009699 0.005444 0.54135 1.13151 21.15734 0.013985 -0.003167 -0.002763 1.27030 8.38445 13.32310 -0.016209 -0.022710 -0.011796 6.35803 16.97418 12.30667 0.006117 0.004201 0.008133 0.86772 2.55265 20.59450 0.021394 0.004441 -0.012689 2.24365 8.22328 9.10471 0.005804 0.029597 0.012244 2.99823 7.16969 8.20948 0.002547 0.000104 -0.022242 0.57997 24.33873 11.62635 0.013614 0.010982 -0.001961 5.79276 14.28419 13.71590 0.004493 0.017326 0.020747 0.27380 24.45659 13.15363 0.009227 0.004711 -0.007525 6.26887 12.78460 13.80782 0.021465 -0.011128 -0.002226 5.01651 19.18431 18.43087 0.022959 0.007674 -0.000485 -0.02403 21.52169 19.62833 -0.006841 0.002817 0.008337 4.74856 20.75506 18.49769 -0.006541 0.014361 -0.010300 0.17294 19.91506 19.96382 -0.008385 0.031454 0.008294 5.95686 19.89853 11.24793 -0.010327 -0.017508 -0.011464 1.84690 5.47900 14.11456 0.011054 -0.003039 0.003850 6.01457 13.17218 20.46612 0.001922 0.013753 0.000541 0.58302 14.94812 17.72559 -0.014242 0.006965 -0.008546 6.67359 21.18931 11.82783 0.002420 -0.015463 0.006465 1.05859 4.18660 13.63946 0.000347 -0.011427 0.001116 6.48526 14.67798 20.89132 -0.010322 0.034481 0.043190 -0.23067 14.32040 16.50121 0.009411 0.018081 0.013637 1.61968 20.54196 16.53474 0.006707 -0.002729 -0.006450 6.13419 4.87977 8.85223 0.012479 -0.007666 0.005852 1.47374 18.25563 19.71495 0.054745 -0.044473 -0.065084 4.80925 10.40759 18.27960 0.013272 -0.008129 -0.017449 0.39101 20.82017 17.44621 0.005591 0.005936 0.023154 7.56126 4.54386 8.32686 -0.036983 0.012294 0.006483 0.30971 18.05978 20.69508 -0.031911 -0.052134 0.023131 6.26678 9.88895 18.45517 0.002475 0.000719 -0.001764 6.44493 23.44763 13.39215 0.014310 -0.006419 -0.007088 0.19926 2.32179 11.25125 0.036429 0.004809 -0.016623 -0.52017 11.60396 15.41553 -0.036015 0.006763 0.007341 4.92200 23.61689 13.56816 -0.025400 -0.015826 -0.019860 1.07710 1.51622 12.32526 -0.000169 0.037154 -0.006667 0.59186 12.65442 15.04348 0.008855 -0.003079 0.002923 0.01056 21.25392 11.78537 -0.010071 -0.013417 0.011574 7.74902 4.35579 13.83483 0.004585 -0.009699 0.005444 -0.51320 13.86446 21.15734 0.013985 -0.003167 -0.002763 6.56409 14.59845 16.74095 -0.004339 -0.024327 0.013610 0.21574 21.11740 13.32310 -0.016209 -0.022710 -0.011796 7.41259 4.24123 12.30667 0.006117 0.004201 0.008133 -0.18684 15.28560 20.59450 0.021394 0.004441 -0.012689 6.18201 13.08028 16.96564 0.012197 0.035565 0.012445 1.18909 20.95624 9.10471 0.005804 0.029597 0.012244 5.04394 17.51846 16.88271 -0.001162 -0.002369 -0.011701 1.94367 19.90264 8.20948 0.002547 0.000104 -0.022242 3.59549 18.03563 17.23414 0.026902 -0.010538 0.005071 6.84732 1.55123 13.71590 0.004493 0.017326 0.020747 7.32343 0.05164 13.80782 0.021465 -0.011128 -0.002226 6.07107 6.45136 18.43087 0.022959 0.007674 -0.000485 1.03053 8.78873 19.62833 -0.006841 0.002817 0.008337 5.80311 8.02211 18.49769 -0.006541 0.014361 -0.010300 1.22750 7.18210 19.96382 -0.008385 0.031454 0.008294 1.63758 2.21517 17.72559 -0.014242 0.006965 -0.008546 0.82389 1.58745 16.50121 0.009411 0.018081 0.013637 3.75469 23.14054 18.27960 0.013272 -0.008129 -0.017449 5.21222 22.62191 18.45517 0.002475 0.000719 -0.001764 -1.57473 24.33691 15.41553 -0.036015 0.006763 0.007341 -0.46270 25.38738 15.04348 0.008855 -0.003079 0.002923 7.61865 1.86549 16.74095 -0.004339 -0.024327 0.013610 7.23657 0.34733 16.96564 0.012197 0.035565 0.012445 6.09849 4.78550 16.88271 -0.001162 -0.002369 -0.011701 4.65005 5.30268 17.23414 0.026902 -0.010538 0.005071 8.94698 7.90186 9.17172 -0.020784 -0.007387 0.010421 4.74943 9.90623 10.31425 -0.003123 -0.008242 0.002470 5.82570 6.66344 14.08012 -0.001019 0.001664 0.010511 1.93244 18.95326 11.25757 -0.004549 0.006261 0.012549 5.72643 2.56994 18.87568 0.013190 0.000634 0.015162 7.89242 20.63482 9.17172 -0.020784 -0.007387 0.010421 -0.80496 17.44994 16.67091 -0.007734 -0.000718 0.000876 3.69487 22.63919 10.31425 -0.003123 -0.008242 0.002470 2.79063 15.68104 15.32815 0.002311 -0.007624 -0.007039 4.77114 19.39639 14.08012 -0.001019 0.001664 0.010511 2.98699 6.22030 11.25757 -0.004549 0.006261 0.012549 4.67188 15.30290 18.87568 0.013190 0.000634 0.015162 1.79189 12.70675 18.98870 -0.000109 -0.008295 0.003229 0.24960 4.71698 16.67091 -0.007734 -0.000718 0.000876 3.84518 2.94808 15.32815 0.002311 -0.007624 -0.007039 0.73733 25.43971 18.98870 -0.000109 -0.008295 0.003229 1.61920 9.78930 10.33751 -0.002941 -0.009455 -0.001519 7.73319 10.35706 11.22617 -0.005744 -0.003390 -0.000618 3.10733 5.99859 15.62151 0.003856 -0.002727 -0.003798 4.69099 19.64955 9.63951 0.016204 0.010404 0.005808 2.81011 3.59732 18.35803 0.001107 0.003537 -0.004973 0.56464 22.52226 10.33751 -0.002941 -0.009455 -0.001519 5.96755 16.20711 15.51638 -0.006641 -0.014250 0.002980 6.67863 23.09001 11.22617 -0.005744 -0.003390 -0.000618 -0.16533 14.91800 14.48134 0.004172 -0.014023 0.001426 2.05277 18.73155 15.62151 0.003856 -0.002727 -0.003798 5.74555 6.91659 9.63951 0.016204 0.010404 0.005808 1.75555 16.33028 18.35803 0.001107 0.003537 -0.004973 4.52626 12.01372 19.95036 -0.009172 -0.013943 0.002931 7.02211 3.47415 15.51638 -0.006641 -0.014250 0.002980 0.88923 2.18505 14.48134 0.004172 -0.014023 0.001426 3.47170 24.74668 19.95036 -0.009172 -0.013943 0.002931 ----------------------------------------------------------------------------------- total drift: 0.038196 -0.015412 0.047548 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6901416612 eV energy without entropy= -1371.6901416612 energy(sigma->0) = -1371.69014166 d Force = 0.1505169E-02[-0.407E-03, 0.342E-02] d Energy = 0.1521691E-02-0.165E-04 d Force = 0.2750897E+02[ 0.275E+02, 0.275E+02] d Ewald = 0.2750896E+02 0.617E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.2435039E-02 (-0.9207765E-01) number of electron 1120.0000075 magnetization augmentation part 70.0716332 magnetization free energy = -0.135081565185E+04 energy without entropy= -0.135081565185E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1926371E-02 (-0.2202858E-02) number of electron 1120.0000075 magnetization augmentation part 70.0731085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9185 0.9185 free energy = -0.135081757822E+04 energy without entropy= -0.135081757822E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.9767123E-04 (-0.5127723E-04) number of electron 1120.0000075 magnetization augmentation part 70.0722256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3000 1.1005 1.4996 free energy = -0.135081748055E+04 energy without entropy= -0.135081748055E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2533184E-04 (-0.3094073E-04) number of electron 1120.0000075 magnetization augmentation part 70.0715007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3003 2.0276 0.9366 0.9366 free energy = -0.135081745522E+04 energy without entropy= -0.135081745522E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.4127432E-05 (-0.4821579E-05) number of electron 1120.0000075 magnetization augmentation part 70.0715007 magnetization free energy = -0.135081745935E+04 energy without entropy= -0.135081745935E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4131 2 -42.7988 3 -43.4131 4 -42.8471 5 -42.9822 6 -42.9622 7 -42.7729 8 -42.7988 9 -42.6012 10 -42.8471 11 -42.9822 12 -43.0154 13 -42.9622 14 -42.7729 15 -42.6012 16 -43.0154 17 -98.0886 18 -98.8877 19 -98.7913 20 -98.1174 21 -98.0886 22 -98.6397 23 -98.8660 24 -98.8877 25 -98.7913 26 -98.1174 27 -98.9195 28 -98.6397 29 -98.8660 30 -98.5871 31 -98.9195 32 -98.5871 33 -77.7018 34 -77.9036 35 -77.9165 36 -77.2332 37 -78.8886 38 -77.7018 39 -78.1933 40 -78.5213 41 -78.3694 42 -78.5207 43 -77.6346 44 -78.4103 45 -78.4522 46 -77.4472 47 -78.5390 48 -78.0914 49 -77.9636 50 -77.9036 51 -78.3735 52 -78.4522 53 -77.9165 54 -78.3193 55 -78.6299 56 -78.4350 57 -78.3754 58 -77.7898 59 -77.2332 60 -77.9609 61 -78.1921 62 -78.6641 63 -78.6772 64 -78.9123 65 -78.5898 66 -78.6448 67 -78.4774 68 -77.9960 69 -78.8886 70 -78.8834 71 -79.2660 72 -78.6169 73 -78.7306 74 -78.8718 75 -78.1879 76 -78.1933 77 -78.5213 78 -78.1879 79 -78.3694 80 -78.5207 81 -77.6346 82 -78.5056 83 -78.4103 84 -78.4522 85 -77.4472 86 -78.4508 87 -78.5390 88 -78.0914 89 -77.9636 90 -78.5546 91 -78.3735 92 -78.4522 93 -78.1854 94 -78.3193 95 -78.6299 96 -78.3142 97 -78.4350 98 -78.3754 99 -77.7898 100 -78.4025 101 -77.9609 102 -78.1921 103 -77.9264 104 -78.6641 105 -78.8899 106 -78.4711 107 -78.5968 108 -78.6772 109 -78.9123 110 -78.5898 111 -78.7280 112 -78.6448 113 -78.4774 114 -77.9960 115 -78.9076 116 -78.8834 117 -79.2660 118 -79.1714 119 -78.6169 120 -78.7306 121 -78.8718 122 -78.6688 123 -78.1879 124 -78.6630 125 -78.1879 126 -78.5056 127 -78.4508 128 -78.5546 129 -78.1854 130 -78.3142 131 -78.4025 132 -77.9264 133 -78.8899 134 -78.4711 135 -78.5968 136 -78.7280 137 -78.9076 138 -79.1714 139 -78.6688 140 -78.6630 141 -42.6347 142 -42.2053 143 -41.9185 144 -42.3425 145 -41.9624 146 -42.1602 147 -41.3982 148 -41.6851 149 -42.4062 150 -42.3614 151 -41.9197 152 -41.9366 153 -41.7477 154 -42.4133 155 -41.8233 156 -41.2022 157 -42.6347 158 -42.1762 159 -42.4930 160 -42.2053 161 -42.1877 162 -42.6047 163 -41.6709 164 -42.1687 165 -42.8279 166 -42.1310 167 -42.1649 168 -41.7824 169 -41.6858 170 -42.2794 171 -41.9185 172 -42.6779 173 -42.3425 174 -42.3539 175 -41.4717 176 -42.7321 177 -42.1686 178 -40.8856 179 -41.9624 180 -42.1602 181 -41.3982 182 -41.7891 183 -41.6851 184 -42.4062 185 -42.3614 186 -42.2944 187 -41.9197 188 -41.9366 189 -41.7477 190 -42.1310 191 -42.4133 192 -41.8233 193 -41.2022 194 -42.3239 195 -42.1762 196 -42.4930 197 -42.5999 198 -42.1877 199 -42.6047 200 -42.7669 201 -41.6709 202 -42.1687 203 -42.8279 204 -42.1899 205 -42.1310 206 -42.1649 207 -41.7824 208 -41.9620 209 -41.6858 210 -42.2208 211 -42.2794 212 -42.2310 213 -42.6779 214 -42.3539 215 -41.4717 216 -42.7321 217 -42.1686 218 -40.8856 219 -41.7891 220 -42.2944 221 -42.1310 222 -42.3239 223 -42.5999 224 -42.7669 225 -42.1899 226 -41.9620 227 -42.2208 228 -42.2310 229 -39.3548 230 -38.6249 231 -38.8374 232 -38.7106 233 -38.7738 234 -39.3548 235 -39.0993 236 -38.6249 237 -38.8221 238 -38.8374 239 -38.7106 240 -38.7738 241 -38.7913 242 -39.0993 243 -38.8221 244 -38.7913 245 -96.6091 246 -96.4485 247 -97.0817 248 -96.7604 249 -96.7009 250 -96.6091 251 -97.4121 252 -96.4485 253 -97.2314 254 -97.0817 255 -96.7604 256 -96.7009 257 -96.1426 258 -97.4121 259 -97.2314 260 -96.1426 E-fermi : -3.4127 XC(G=0): -4.1879 alpha+bet : -3.4415 Fermi energy: -3.4126757717 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0567 2.00000 2 -32.0567 2.00000 3 -31.8172 2.00000 4 -31.8172 2.00000 5 -31.5664 2.00000 6 -31.5664 2.00000 7 -31.5564 2.00000 8 -31.5564 2.00000 9 -31.5239 2.00000 10 -31.5239 2.00000 11 -31.5017 2.00000 12 -31.5017 2.00000 13 -31.4351 2.00000 14 -31.4351 2.00000 15 -31.3465 2.00000 16 -31.3465 2.00000 17 -27.3294 2.00000 18 -27.3294 2.00000 19 -27.2929 2.00000 20 -27.2929 2.00000 21 -27.2572 2.00000 22 -27.2572 2.00000 23 -27.1395 2.00000 24 -27.1395 2.00000 25 -27.0321 2.00000 26 -27.0321 2.00000 27 -26.9648 2.00000 28 -26.9648 2.00000 29 -26.4865 2.00000 30 -26.4864 2.00000 31 -26.4426 2.00000 32 -26.4426 2.00000 33 -23.9005 2.00000 34 -23.9004 2.00000 35 -23.8502 2.00000 36 -23.8501 2.00000 37 -23.7538 2.00000 38 -23.7537 2.00000 39 -23.6785 2.00000 40 -23.6777 2.00000 41 -23.5981 2.00000 42 -23.5973 2.00000 43 -23.5771 2.00000 44 -23.5766 2.00000 45 -23.5160 2.00000 46 -23.5150 2.00000 47 -23.4617 2.00000 48 -23.4616 2.00000 49 -23.4374 2.00000 50 -23.4357 2.00000 51 -23.4242 2.00000 52 -23.4190 2.00000 53 -23.4059 2.00000 54 -23.4033 2.00000 55 -23.3966 2.00000 56 -23.3961 2.00000 57 -23.3081 2.00000 58 -23.3078 2.00000 59 -23.3031 2.00000 60 -23.2987 2.00000 61 -23.2959 2.00000 62 -23.2910 2.00000 63 -23.2531 2.00000 64 -23.2530 2.00000 65 -23.2410 2.00000 66 -23.2405 2.00000 67 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0.005002 0.021886 6.50533 17.27746 8.32675 -0.032025 0.015417 0.005995 1.36418 5.32732 20.69443 -0.018431 -0.038979 0.017570 8.73050 0.41030 10.61785 0.016012 0.028154 0.000800 7.50021 10.71533 13.39220 0.004832 -0.003792 0.003152 -0.85536 15.05701 11.25056 0.026154 0.009193 -0.012930 7.16361 0.21378 10.68090 -0.014052 -0.004817 -0.016166 5.97713 10.88330 13.56753 -0.025435 -0.016389 -0.016757 0.02151 14.25359 12.32716 -0.001714 0.034365 0.011257 1.06483 8.52052 11.78665 -0.010593 -0.012604 0.006583 6.69460 17.08820 13.83509 0.004082 -0.011147 0.004448 0.54292 1.13195 21.15732 0.011739 -0.003894 0.000171 1.27002 8.38406 13.32392 -0.015025 -0.021945 -0.007052 6.35820 16.97377 12.30665 0.003641 0.002389 0.009071 0.86845 2.55316 20.59404 0.019526 0.007155 -0.012506 2.24281 8.22345 9.10358 0.005117 0.018345 0.009734 2.99695 7.16992 8.20756 -0.000934 -0.000140 -0.019376 0.58131 24.33853 11.62571 0.012840 0.009465 -0.004248 5.79245 14.28321 13.71709 0.003131 0.008543 0.015164 0.27434 24.45697 13.15258 0.004690 -0.000466 0.000087 6.26886 12.78329 13.80744 0.012732 -0.001485 -0.011354 5.01701 19.18445 18.43052 0.021912 0.003355 -0.000790 -0.02405 21.52245 19.62976 -0.004943 0.003799 0.008705 4.74888 20.75505 18.49830 -0.002461 0.009457 -0.007390 0.17362 19.91543 19.96374 -0.001124 0.025698 0.009847 5.95653 19.89794 11.24884 -0.004398 -0.014927 -0.006448 1.84734 5.47822 14.11406 0.008779 -0.002978 0.002169 6.01644 13.17069 20.46689 -0.005731 0.013784 0.001435 0.58281 14.94865 17.72558 -0.012482 0.006741 -0.006594 6.67370 21.18843 11.82873 0.002980 -0.010173 0.005562 1.05872 4.18592 13.63936 0.000000 -0.012455 0.001384 6.48557 14.67770 20.89107 -0.005361 0.015340 0.037476 -0.23061 14.31966 16.50197 0.009463 0.017705 0.012733 1.61943 20.54148 16.53479 0.002059 0.001049 -0.003292 6.13285 4.88024 8.85226 0.010481 -0.003788 0.008374 1.47463 18.25633 19.71429 0.035208 -0.025959 -0.038511 4.80912 10.40728 18.28011 0.005787 -0.002640 -0.012948 0.39158 20.82126 17.44774 0.007892 0.005002 0.021886 7.55989 4.54450 8.32675 -0.032025 0.015417 0.005995 0.30963 18.06027 20.69443 -0.018431 -0.038979 0.017570 6.26675 9.88941 18.45536 0.000993 -0.001181 0.001020 6.44565 23.44829 13.39220 0.004832 -0.003792 0.003152 0.19920 2.32406 11.25056 0.026154 0.009193 -0.012930 -0.51978 11.60501 15.41403 -0.018515 0.005350 0.001488 4.92257 23.61625 13.56753 -0.025435 -0.016389 -0.016757 1.07607 1.52064 12.32716 -0.001714 0.034365 0.011257 0.59378 12.65422 15.04315 0.009987 -0.004320 0.002546 0.01027 21.25347 11.78665 -0.010593 -0.012604 0.006583 7.74916 4.35525 13.83509 0.004082 -0.011147 0.004448 -0.51164 13.86491 21.15732 0.011739 -0.003894 0.000171 6.56419 14.59748 16.74094 -0.003086 -0.022598 0.016214 0.21546 21.11701 13.32392 -0.015025 -0.021945 -0.007052 7.41276 4.24082 12.30665 0.003641 0.002389 0.009071 -0.18611 15.28611 20.59404 0.019526 0.007155 -0.012506 6.18210 13.08022 16.96650 0.003942 0.016899 0.006130 1.18825 20.95640 9.10358 0.005117 0.018345 0.009734 5.04431 17.51826 16.88262 -0.006134 -0.000184 -0.005578 1.94239 19.90288 8.20756 -0.000934 -0.000140 -0.019376 3.59582 18.03476 17.23479 0.016702 -0.008427 0.000937 6.84701 1.55026 13.71709 0.003131 0.008543 0.015164 7.32342 0.05034 13.80744 0.012732 -0.001485 -0.011354 6.07157 6.45149 18.43052 0.021912 0.003355 -0.000790 1.03051 8.78950 19.62976 -0.004943 0.003799 0.008705 5.80344 8.02209 18.49830 -0.002461 0.009457 -0.007390 1.22818 7.18247 19.96374 -0.001124 0.025698 0.009847 1.63737 2.21570 17.72558 -0.012482 0.006741 -0.006594 0.82394 1.58671 16.50197 0.009463 0.017705 0.012733 3.75456 23.14024 18.28011 0.005787 -0.002640 -0.012948 5.21219 22.62236 18.45536 0.000993 -0.001181 0.001020 -1.57433 24.33796 15.41403 -0.018515 0.005350 0.001488 -0.46078 25.38717 15.04315 0.009987 -0.004320 0.002546 7.61875 1.86453 16.74094 -0.003086 -0.022598 0.016214 7.23666 0.34727 16.96650 0.003942 0.016899 0.006130 6.09887 4.78530 16.88262 -0.006134 -0.000184 -0.005578 4.65038 5.30180 17.23479 0.016702 -0.008427 0.000937 8.94694 7.90102 9.17196 -0.021860 -0.007255 0.010579 4.74833 9.90594 10.31372 -0.002204 -0.008114 0.004028 5.82539 6.66285 14.08015 -0.000386 0.002988 0.012076 1.93221 18.95358 11.25666 -0.004475 0.006392 0.013668 5.72648 2.56992 18.87618 0.012469 -0.000171 0.014279 7.89238 20.63397 9.17196 -0.021860 -0.007255 0.010579 -0.80535 17.45051 16.67096 -0.007437 -0.000964 0.000601 3.69377 22.63889 10.31372 -0.002204 -0.008114 0.004028 2.79064 15.68148 15.32787 0.001948 -0.009135 -0.007874 4.77083 19.39580 14.08015 -0.000386 0.002988 0.012076 2.98677 6.22062 11.25666 -0.004475 0.006392 0.013668 4.67192 15.30287 18.87618 0.012469 -0.000171 0.014279 1.79201 12.70680 18.98912 0.000092 -0.009282 0.001876 0.24921 4.71756 16.67096 -0.007437 -0.000964 0.000601 3.84520 2.94852 15.32787 0.001948 -0.009135 -0.007874 0.73746 25.43975 18.98912 0.000092 -0.009282 0.001876 1.61836 9.78852 10.33758 -0.002513 -0.008891 -0.002227 7.73215 10.35600 11.22654 -0.005161 -0.001523 -0.000393 3.10658 5.99862 15.62163 0.005273 -0.003352 -0.004690 4.69032 19.64949 9.64050 0.017202 0.010521 0.005624 2.81020 3.59819 18.35757 0.001100 0.003715 -0.004230 0.56380 22.52147 10.33758 -0.002513 -0.008891 -0.002227 5.96731 16.20655 15.51642 -0.006387 -0.014487 0.003397 6.67759 23.08896 11.22654 -0.005161 -0.001523 -0.000393 -0.16565 14.91765 14.48215 0.005441 -0.013712 0.002760 2.05202 18.73157 15.62163 0.005273 -0.003352 -0.004690 5.74488 6.91654 9.64050 0.017202 0.010521 0.005624 1.75564 16.33114 18.35757 0.001100 0.003715 -0.004230 4.52621 12.01402 19.95213 -0.009377 -0.015068 0.001617 7.02187 3.47359 15.51642 -0.006387 -0.014487 0.003397 0.88891 2.18469 14.48215 0.005441 -0.013712 0.002760 3.47165 24.74697 19.95213 -0.009377 -0.015068 0.001617 ----------------------------------------------------------------------------------- total drift: 0.036421 -0.006063 0.039534 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6928376648 eV energy without entropy= -1371.6928376648 energy(sigma->0) = -1371.69283766 d Force = 0.2650107E-02[ 0.204E-02, 0.326E-02] d Energy = 0.2696004E-02-0.459E-04 d Force = 0.2034575E+02[ 0.204E+02, 0.203E+02] d Ewald = 0.2034575E+02 0.680E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002696 1 .order -0.002650 -0.003260 -0.002040 (g-gl).g = 0.164E-01 g.g = 0.166E-01 gl.gl = 0.134E-01 g(Force) = 0.166E-01 g(Stress)= 0.000E+00 ortho =-0.954E-03 gamma = 1.21850 trial = 0.21097 opt step = 0.44914 (harmonic = 0.56354) maximal distance =0.00941066 next E = -1371.694055 (d E = -0.00391) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9459800E-03 (-0.1170423E+00) number of electron 1120.0000075 magnetization augmentation part 70.0690946 magnetization free energy = -0.135081840120E+04 energy without entropy= -0.135081840120E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2448609E-02 (-0.2807791E-02) number of electron 1120.0000075 magnetization augmentation part 70.0708689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9285 0.9285 free energy = -0.135082084981E+04 energy without entropy= -0.135082084981E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1304361E-03 (-0.6483472E-04) number of electron 1120.0000075 magnetization augmentation part 70.0698265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3031 1.0940 1.5122 free energy = -0.135082071937E+04 energy without entropy= -0.135082071937E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3597261E-04 (-0.4005402E-04) number of electron 1120.0000075 magnetization augmentation part 70.0689995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3014 2.0263 0.9390 0.9390 free energy = -0.135082068340E+04 energy without entropy= -0.135082068340E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1482593E-05 (-0.6111809E-05) number of electron 1120.0000075 magnetization augmentation part 70.0689995 magnetization free energy = -0.135082068488E+04 energy without entropy= -0.135082068488E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4109 2 -42.7973 3 -43.4109 4 -42.8444 5 -42.9805 6 -42.9620 7 -42.7679 8 -42.7973 9 -42.6011 10 -42.8444 11 -42.9805 12 -43.0141 13 -42.9620 14 -42.7679 15 -42.6011 16 -43.0141 17 -98.0901 18 -98.8855 19 -98.7902 20 -98.1203 21 -98.0901 22 -98.6378 23 -98.8628 24 -98.8855 25 -98.7902 26 -98.1203 27 -98.9198 28 -98.6378 29 -98.8628 30 -98.5848 31 -98.9198 32 -98.5848 33 -77.7023 34 -77.8941 35 -77.9158 36 -77.2442 37 -78.8853 38 -77.7023 39 -78.1882 40 -78.5184 41 -78.3660 42 -78.5212 43 -77.6345 44 -78.4091 45 -78.4472 46 -77.4551 47 -78.5373 48 -78.0872 49 -77.9661 50 -77.8941 51 -78.3722 52 -78.4459 53 -77.9158 54 -78.3147 55 -78.6213 56 -78.4330 57 -78.3792 58 -77.7888 59 -77.2442 60 -77.9612 61 -78.1969 62 -78.6594 63 -78.6753 64 -78.9116 65 -78.5911 66 -78.6432 67 -78.4785 68 -77.9962 69 -78.8853 70 -78.8815 71 -79.2622 72 -78.6146 73 -78.7292 74 -78.8715 75 -78.1872 76 -78.1882 77 -78.5184 78 -78.1840 79 -78.3660 80 -78.5212 81 -77.6345 82 -78.5033 83 -78.4091 84 -78.4472 85 -77.4551 86 -78.4505 87 -78.5373 88 -78.0872 89 -77.9661 90 -78.5582 91 -78.3722 92 -78.4459 93 -78.1819 94 -78.3147 95 -78.6213 96 -78.3144 97 -78.4330 98 -78.3792 99 -77.7888 100 -78.4019 101 -77.9612 102 -78.1969 103 -77.9257 104 -78.6594 105 -78.8866 106 -78.4692 107 -78.5974 108 -78.6753 109 -78.9116 110 -78.5911 111 -78.7283 112 -78.6432 113 -78.4785 114 -77.9962 115 -78.9096 116 -78.8815 117 -79.2622 118 -79.1694 119 -78.6146 120 -78.7292 121 -78.8715 122 -78.6718 123 -78.1872 124 -78.6633 125 -78.1840 126 -78.5033 127 -78.4505 128 -78.5582 129 -78.1819 130 -78.3144 131 -78.4019 132 -77.9257 133 -78.8866 134 -78.4692 135 -78.5974 136 -78.7283 137 -78.9096 138 -79.1694 139 -78.6718 140 -78.6633 141 -42.6301 142 -42.2039 143 -41.9161 144 -42.3408 145 -41.9582 146 -42.1579 147 -41.4008 148 -41.6843 149 -42.4061 150 -42.3585 151 -41.9155 152 -41.9384 153 -41.7367 154 -42.4116 155 -41.8252 156 -41.1954 157 -42.6301 158 -42.1693 159 -42.4913 160 -42.2039 161 -42.1855 162 -42.6054 163 -41.6714 164 -42.1680 165 -42.8293 166 -42.1287 167 -42.1613 168 -41.7818 169 -41.6813 170 -42.2778 171 -41.9161 172 -42.6718 173 -42.3408 174 -42.3447 175 -41.4720 176 -42.7342 177 -42.1646 178 -40.8868 179 -41.9582 180 -42.1579 181 -41.4008 182 -41.7901 183 -41.6843 184 -42.4061 185 -42.3585 186 -42.2948 187 -41.9155 188 -41.9384 189 -41.7367 190 -42.1366 191 -42.4116 192 -41.8252 193 -41.1954 194 -42.3264 195 -42.1693 196 -42.4913 197 -42.5940 198 -42.1855 199 -42.6054 200 -42.7645 201 -41.6714 202 -42.1680 203 -42.8293 204 -42.1914 205 -42.1287 206 -42.1613 207 -41.7818 208 -41.9715 209 -41.6813 210 -42.2184 211 -42.2778 212 -42.2350 213 -42.6718 214 -42.3447 215 -41.4720 216 -42.7342 217 -42.1646 218 -40.8868 219 -41.7901 220 -42.2948 221 -42.1366 222 -42.3264 223 -42.5940 224 -42.7645 225 -42.1914 226 -41.9715 227 -42.2184 228 -42.2350 229 -39.3525 230 -38.6241 231 -38.8364 232 -38.7081 233 -38.7758 234 -39.3525 235 -39.0984 236 -38.6241 237 -38.8221 238 -38.8364 239 -38.7081 240 -38.7758 241 -38.7913 242 -39.0984 243 -38.8221 244 -38.7913 245 -96.6080 246 -96.4453 247 -97.0803 248 -96.7594 249 -96.7009 250 -96.6080 251 -97.4124 252 -96.4453 253 -97.2312 254 -97.0803 255 -96.7594 256 -96.7009 257 -96.1423 258 -97.4124 259 -97.2312 260 -96.1423 E-fermi : -3.4116 XC(G=0): -4.1873 alpha+bet : -3.4415 Fermi energy: -3.4116098139 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0545 2.00000 2 -32.0545 2.00000 3 -31.8163 2.00000 4 -31.8163 2.00000 5 -31.5655 2.00000 6 -31.5655 2.00000 7 -31.5564 2.00000 8 -31.5564 2.00000 9 -31.5240 2.00000 10 -31.5240 2.00000 11 -31.5036 2.00000 12 -31.5036 2.00000 13 -31.4327 2.00000 14 -31.4327 2.00000 15 -31.3457 2.00000 16 -31.3457 2.00000 17 -27.3283 2.00000 18 -27.3283 2.00000 19 -27.2900 2.00000 20 -27.2900 2.00000 21 -27.2562 2.00000 22 -27.2562 2.00000 23 -27.1355 2.00000 24 -27.1355 2.00000 25 -27.0279 2.00000 26 -27.0278 2.00000 27 -26.9619 2.00000 28 -26.9619 2.00000 29 -26.4856 2.00000 30 -26.4855 2.00000 31 -26.4391 2.00000 32 -26.4391 2.00000 33 -23.8993 2.00000 34 -23.8992 2.00000 35 -23.8464 2.00000 36 -23.8464 2.00000 37 -23.7495 2.00000 38 -23.7494 2.00000 39 -23.6805 2.00000 40 -23.6797 2.00000 41 -23.5987 2.00000 42 -23.5979 2.00000 43 -23.5758 2.00000 44 -23.5753 2.00000 45 -23.5127 2.00000 46 -23.5118 2.00000 47 -23.4595 2.00000 48 -23.4593 2.00000 49 -23.4375 2.00000 50 -23.4356 2.00000 51 -23.4255 2.00000 52 -23.4203 2.00000 53 -23.4049 2.00000 54 -23.4022 2.00000 55 -23.3922 2.00000 56 -23.3921 2.00000 57 -23.3097 2.00000 58 -23.3096 2.00000 59 -23.3009 2.00000 60 -23.2961 2.00000 61 -23.2942 2.00000 62 -23.2891 2.00000 63 -23.2529 2.00000 64 -23.2528 2.00000 65 -23.2410 2.00000 66 -23.2406 2.00000 67 -23.1942 2.00000 68 -23.1938 2.00000 69 -23.1452 2.00000 70 -23.1446 2.00000 71 -23.1045 2.00000 72 -23.1037 2.00000 73 -23.0781 2.00000 74 -23.0777 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10.61944 0.010876 0.031312 -0.001490 7.50102 10.71608 13.39225 -0.005916 -0.000811 0.014729 -0.85544 15.05958 11.24979 0.014409 0.014177 -0.009095 7.16446 0.21336 10.68014 -0.021263 -0.007538 -0.013881 5.97777 10.88258 13.56681 -0.025469 -0.016818 -0.013197 0.02035 14.25858 12.32930 -0.003378 0.031241 0.031652 1.06449 8.52002 11.78810 -0.011022 -0.011679 0.000873 6.69476 17.08759 13.83539 0.003615 -0.012888 0.003090 0.54469 1.13245 21.15731 0.009494 -0.004597 0.003252 1.26971 8.38362 13.32485 -0.013781 -0.021135 -0.001689 6.35840 16.97331 12.30662 0.000755 0.000126 0.009834 0.86928 2.55374 20.59353 0.017341 0.009869 -0.012422 2.24185 8.22363 9.10231 0.004353 0.005612 0.006907 2.99551 7.17019 8.20538 -0.005468 -0.000364 -0.016241 0.58282 24.33831 11.62499 0.011978 0.007966 -0.006871 5.79211 14.28211 13.71843 0.001604 -0.001607 0.008528 0.27494 24.45739 13.15140 -0.000474 -0.006230 0.008378 6.26884 12.78182 13.80701 0.003100 0.009427 -0.021702 5.01757 19.18460 18.43013 0.020760 -0.001266 -0.001145 -0.02407 21.52332 19.63137 -0.002714 0.004796 0.008938 4.74924 20.75503 18.49899 0.001924 0.003931 -0.004125 0.17438 19.91584 19.96366 0.007116 0.019019 0.011529 5.95615 19.89726 11.24987 0.002389 -0.012033 -0.000989 1.84785 5.47733 14.11349 0.006275 -0.002923 0.000196 6.01855 13.16900 20.46776 -0.014266 0.013766 0.002390 0.58257 14.94926 17.72556 -0.010445 0.006420 -0.004453 6.67382 21.18744 11.82975 0.003701 -0.004079 0.004380 1.05886 4.18514 13.63924 -0.000512 -0.013888 0.001594 6.48591 14.67738 20.89078 0.000344 -0.006700 0.030857 -0.23055 14.31883 16.50283 0.009555 0.017171 0.011694 1.61915 20.54095 16.53485 -0.003247 0.005531 0.000190 6.13135 4.88078 8.85230 0.008022 0.000381 0.011113 1.47565 18.25712 19.71354 0.013080 -0.004917 -0.008825 4.80897 10.40694 18.28068 -0.002928 0.003562 -0.007790 0.39222 20.82248 17.44948 0.010773 0.003917 0.020315 7.55835 4.54523 8.32663 -0.026392 0.018935 0.005243 0.30953 18.06083 20.69369 -0.003206 -0.023975 0.011450 6.26672 9.88993 18.45557 -0.001004 -0.003313 0.004064 6.44646 23.44904 13.39225 -0.005916 -0.000811 0.014729 0.19912 2.32662 11.24979 0.014409 0.014177 -0.009095 -0.51933 11.60619 15.41234 0.001349 0.003580 -0.005286 4.92321 23.61553 13.56681 -0.025469 -0.016818 -0.013197 1.07491 1.52563 12.32930 -0.003378 0.031241 0.031652 0.59595 12.65399 15.04277 0.011406 -0.006185 0.001984 0.00993 21.25297 11.78810 -0.011022 -0.011679 0.000873 7.74932 4.35464 13.83539 0.003615 -0.012888 0.003090 -0.50987 13.86541 21.15731 0.009494 -0.004597 0.003252 6.56431 14.59639 16.74093 -0.001833 -0.020935 0.019022 0.21515 21.11657 13.32485 -0.013781 -0.021135 -0.001689 7.41296 4.24035 12.30662 0.000755 0.000126 0.009834 -0.18527 15.28669 20.59353 0.017341 0.009869 -0.012422 6.18221 13.08016 16.96747 -0.005354 -0.004095 -0.001084 1.18730 20.95659 9.10231 0.004353 0.005612 0.006907 5.04473 17.51803 16.88252 -0.011685 0.002217 0.001091 1.94095 19.90314 8.20538 -0.005468 -0.000364 -0.016241 3.59619 18.03377 17.23554 0.005478 -0.006217 -0.003654 6.84667 1.54915 13.71843 0.001604 -0.001607 0.008528 7.32340 0.04886 13.80701 0.003100 0.009427 -0.021702 6.07213 6.45164 18.43013 0.020760 -0.001266 -0.001145 1.03049 8.79036 19.63137 -0.002714 0.004796 0.008938 5.80380 8.02208 18.49899 0.001924 0.003931 -0.004125 1.22894 7.18289 19.96366 0.007116 0.019019 0.011529 1.63713 2.21630 17.72556 -0.010445 0.006420 -0.004453 0.82401 1.58588 16.50283 0.009555 0.017171 0.011694 3.75441 23.13990 18.28068 -0.002928 0.003562 -0.007790 5.21216 22.62288 18.45557 -0.001004 -0.003313 0.004064 -1.57389 24.33915 15.41234 0.001349 0.003580 -0.005286 -0.45861 25.38694 15.04277 0.011406 -0.006185 0.001984 7.61887 1.86344 16.74093 -0.001833 -0.020935 0.019022 7.23677 0.34720 16.96747 -0.005354 -0.004095 -0.001084 6.09929 4.78508 16.88252 -0.011685 0.002217 0.001091 4.65075 5.30082 17.23554 0.005478 -0.006217 -0.003654 8.94688 7.90006 9.17223 -0.024248 -0.006825 0.011378 4.74709 9.90560 10.31311 -0.000349 -0.007260 0.005472 5.82503 6.66218 14.08018 -0.000199 0.004312 0.013388 1.93195 18.95394 11.25562 -0.005462 0.007106 0.013957 5.72654 2.56989 18.87675 0.011578 -0.000703 0.013025 7.89232 20.63301 9.17223 -0.024248 -0.006825 0.011378 -0.80578 17.45116 16.67101 -0.007835 -0.000876 0.000595 3.69253 22.63856 10.31311 -0.000349 -0.007260 0.005472 2.79066 15.68198 15.32755 0.001434 -0.010184 -0.008759 4.77048 19.39513 14.08018 -0.000199 0.004312 0.013388 2.98651 6.22098 11.25562 -0.005462 0.007106 0.013957 4.67198 15.30284 18.87675 0.011578 -0.000703 0.013025 1.79215 12.70685 18.98959 0.000728 -0.010559 0.000533 0.24878 4.71820 16.67101 -0.007835 -0.000876 0.000595 3.84522 2.94902 15.32755 0.001434 -0.010184 -0.008759 0.73760 25.43980 18.98959 0.000728 -0.010559 0.000533 1.61742 9.78763 10.33766 -0.001239 -0.009078 -0.002079 7.73098 10.35481 11.22696 -0.004823 -0.000738 -0.001392 3.10573 5.99864 15.62176 0.006646 -0.003320 -0.006059 4.68957 19.64943 9.64163 0.018711 0.011186 0.006520 2.81030 3.59916 18.35706 0.001431 0.002837 -0.003033 0.56286 22.52059 10.33766 -0.001239 -0.009078 -0.002079 5.96704 16.20592 15.51646 -0.006930 -0.015077 0.003348 6.67642 23.08776 11.22696 -0.004823 -0.000738 -0.001392 -0.16602 14.91724 14.48307 0.006249 -0.012994 0.003177 2.05118 18.73160 15.62176 0.006646 -0.003320 -0.006059 5.74413 6.91648 9.64163 0.018711 0.011186 0.006520 1.75574 16.33212 18.35706 0.001431 0.002837 -0.003033 4.52615 12.01435 19.95414 -0.008945 -0.016356 -0.000315 7.02160 3.47296 15.51646 -0.006930 -0.015077 0.003348 0.88854 2.18429 14.48307 0.006249 -0.012994 0.003177 3.47159 24.74730 19.95414 -0.008945 -0.016356 -0.000315 ----------------------------------------------------------------------------------- total drift: 0.041813 0.007924 0.053122 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6943111670 eV energy without entropy= -1371.6943111670 energy(sigma->0) = -1371.69431117 d Force = 0.1484561E-02[ 0.666E-03, 0.230E-02] d Energy = 0.1473502E-02 0.111E-04 d Force = 0.2299148E+02[ 0.230E+02, 0.230E+02] d Ewald = 0.2299148E+02-0.472E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.4620285E-03 (-0.1937160E-01) number of electron 1120.0000075 magnetization augmentation part 70.0681505 magnetization free energy = -0.135082114543E+04 energy without entropy= -0.135082114543E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4085923E-03 (-0.4700791E-03) number of electron 1120.0000075 magnetization augmentation part 70.0689123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9491 0.9491 free energy = -0.135082155402E+04 energy without entropy= -0.135082155402E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1988532E-04 (-0.1046725E-04) number of electron 1120.0000075 magnetization augmentation part 70.0685078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 1.0716 1.5597 free energy = -0.135082153414E+04 energy without entropy= -0.135082153414E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2690809E-05 (-0.6480857E-05) number of electron 1120.0000075 magnetization augmentation part 70.0685078 magnetization free energy = -0.135082153144E+04 energy without entropy= -0.135082153144E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4096 2 -42.7965 3 -43.4096 4 -42.8431 5 -42.9795 6 -42.9620 7 -42.7656 8 -42.7965 9 -42.6012 10 -42.8431 11 -42.9795 12 -43.0134 13 -42.9620 14 -42.7656 15 -42.6012 16 -43.0134 17 -98.0906 18 -98.8846 19 -98.7893 20 -98.1215 21 -98.0906 22 -98.6367 23 -98.8612 24 -98.8846 25 -98.7893 26 -98.1215 27 -98.9197 28 -98.6367 29 -98.8612 30 -98.5839 31 -98.9197 32 -98.5839 33 -77.7023 34 -77.8910 35 -77.9147 36 -77.2482 37 -78.8836 38 -77.7023 39 -78.1860 40 -78.5165 41 -78.3646 42 -78.5207 43 -77.6345 44 -78.4085 45 -78.4452 46 -77.4584 47 -78.5368 48 -78.0851 49 -77.9669 50 -77.8910 51 -78.3716 52 -78.4437 53 -77.9147 54 -78.3125 55 -78.6180 56 -78.4318 57 -78.3805 58 -77.7886 59 -77.2482 60 -77.9608 61 -78.1980 62 -78.6573 63 -78.6742 64 -78.9112 65 -78.5916 66 -78.6423 67 -78.4786 68 -77.9964 69 -78.8836 70 -78.8805 71 -79.2606 72 -78.6135 73 -78.7284 74 -78.8714 75 -78.1867 76 -78.1860 77 -78.5165 78 -78.1826 79 -78.3646 80 -78.5207 81 -77.6345 82 -78.5023 83 -78.4085 84 -78.4452 85 -77.4584 86 -78.4503 87 -78.5368 88 -78.0851 89 -77.9669 90 -78.5591 91 -78.3716 92 -78.4437 93 -78.1806 94 -78.3125 95 -78.6180 96 -78.3143 97 -78.4318 98 -78.3805 99 -77.7886 100 -78.4017 101 -77.9608 102 -78.1980 103 -77.9250 104 -78.6573 105 -78.8851 106 -78.4685 107 -78.5977 108 -78.6742 109 -78.9112 110 -78.5916 111 -78.7285 112 -78.6423 113 -78.4786 114 -77.9964 115 -78.9102 116 -78.8805 117 -79.2606 118 -79.1684 119 -78.6135 120 -78.7284 121 -78.8714 122 -78.6728 123 -78.1867 124 -78.6633 125 -78.1826 126 -78.5023 127 -78.4503 128 -78.5591 129 -78.1806 130 -78.3143 131 -78.4017 132 -77.9250 133 -78.8851 134 -78.4685 135 -78.5977 136 -78.7285 137 -78.9102 138 -79.1684 139 -78.6728 140 -78.6633 141 -42.6279 142 -42.2030 143 -41.9149 144 -42.3396 145 -41.9562 146 -42.1567 147 -41.4020 148 -41.6837 149 -42.4060 150 -42.3574 151 -41.9136 152 -41.9391 153 -41.7323 154 -42.4107 155 -41.8256 156 -41.1926 157 -42.6279 158 -42.1662 159 -42.4905 160 -42.2030 161 -42.1844 162 -42.6056 163 -41.6713 164 -42.1676 165 -42.8298 166 -42.1276 167 -42.1596 168 -41.7817 169 -41.6793 170 -42.2771 171 -41.9149 172 -42.6689 173 -42.3396 174 -42.3407 175 -41.4722 176 -42.7352 177 -42.1629 178 -40.8874 179 -41.9562 180 -42.1567 181 -41.4020 182 -41.7906 183 -41.6837 184 -42.4060 185 -42.3574 186 -42.2948 187 -41.9136 188 -41.9391 189 -41.7323 190 -42.1389 191 -42.4107 192 -41.8256 193 -41.1926 194 -42.3273 195 -42.1662 196 -42.4905 197 -42.5911 198 -42.1844 199 -42.6056 200 -42.7634 201 -41.6713 202 -42.1676 203 -42.8298 204 -42.1920 205 -42.1276 206 -42.1596 207 -41.7817 208 -41.9755 209 -41.6793 210 -42.2174 211 -42.2771 212 -42.2366 213 -42.6689 214 -42.3407 215 -41.4722 216 -42.7352 217 -42.1629 218 -40.8874 219 -41.7906 220 -42.2948 221 -42.1389 222 -42.3273 223 -42.5911 224 -42.7634 225 -42.1920 226 -41.9755 227 -42.2174 228 -42.2366 229 -39.3513 230 -38.6237 231 -38.8358 232 -38.7068 233 -38.7768 234 -39.3513 235 -39.0980 236 -38.6237 237 -38.8221 238 -38.8358 239 -38.7068 240 -38.7768 241 -38.7914 242 -39.0980 243 -38.8221 244 -38.7914 245 -96.6074 246 -96.4437 247 -97.0796 248 -96.7589 249 -96.7010 250 -96.6074 251 -97.4124 252 -96.4437 253 -97.2310 254 -97.0796 255 -96.7589 256 -96.7010 257 -96.1423 258 -97.4124 259 -97.2310 260 -96.1423 E-fermi : -3.4127 XC(G=0): -4.1876 alpha+bet : -3.4415 Fermi energy: -3.4126519537 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0534 2.00000 2 -32.0534 2.00000 3 -31.8159 2.00000 4 -31.8159 2.00000 5 -31.5649 2.00000 6 -31.5649 2.00000 7 -31.5563 2.00000 8 -31.5563 2.00000 9 -31.5240 2.00000 10 -31.5240 2.00000 11 -31.5045 2.00000 12 -31.5045 2.00000 13 -31.4314 2.00000 14 -31.4314 2.00000 15 -31.3453 2.00000 16 -31.3453 2.00000 17 -27.3278 2.00000 18 -27.3278 2.00000 19 -27.2886 2.00000 20 -27.2886 2.00000 21 -27.2556 2.00000 22 -27.2556 2.00000 23 -27.1335 2.00000 24 -27.1335 2.00000 25 -27.0261 2.00000 26 -27.0261 2.00000 27 -26.9603 2.00000 28 -26.9603 2.00000 29 -26.4853 2.00000 30 -26.4853 2.00000 31 -26.4376 2.00000 32 -26.4376 2.00000 33 -23.8987 2.00000 34 -23.8987 2.00000 35 -23.8446 2.00000 36 -23.8446 2.00000 37 -23.7475 2.00000 38 -23.7475 2.00000 39 -23.6812 2.00000 40 -23.6804 2.00000 41 -23.5990 2.00000 42 -23.5982 2.00000 43 -23.5751 2.00000 44 -23.5746 2.00000 45 -23.5110 2.00000 46 -23.5102 2.00000 47 -23.4584 2.00000 48 -23.4582 2.00000 49 -23.4376 2.00000 50 -23.4355 2.00000 51 -23.4260 2.00000 52 -23.4208 2.00000 53 -23.4043 2.00000 54 -23.4016 2.00000 55 -23.3901 2.00000 56 -23.3900 2.00000 57 -23.3105 2.00000 58 -23.3103 2.00000 59 -23.2997 2.00000 60 -23.2948 2.00000 61 -23.2933 2.00000 62 -23.2881 2.00000 63 -23.2525 2.00000 64 -23.2525 2.00000 65 -23.2409 2.00000 66 -23.2405 2.00000 67 -23.1930 2.00000 68 -23.1927 2.00000 69 -23.1451 2.00000 70 -23.1445 2.00000 71 -23.1038 2.00000 72 -23.1031 2.00000 73 -23.0769 2.00000 74 -23.0765 2.00000 75 -23.0715 2.00000 76 -23.0705 2.00000 77 -23.0625 2.00000 78 -23.0617 2.00000 79 -23.0594 2.00000 80 -23.0592 2.00000 81 -23.0485 2.00000 82 -23.0469 2.00000 83 -23.0244 2.00000 84 -23.0237 2.00000 85 -23.0111 2.00000 86 -23.0110 2.00000 87 -22.9949 2.00000 88 -22.9943 2.00000 89 -22.9766 2.00000 90 -22.9764 2.00000 91 -22.9062 2.00000 92 -22.9060 2.00000 93 -22.8898 2.00000 94 -22.8898 2.00000 95 -22.8479 2.00000 96 -22.8478 2.00000 97 -22.8456 2.00000 98 -22.8453 2.00000 99 -22.8110 2.00000 100 -22.8106 2.00000 101 -22.7971 2.00000 102 -22.7968 2.00000 103 -22.7706 2.00000 104 -22.7705 2.00000 105 -22.7423 2.00000 106 -22.7422 2.00000 107 -22.7290 2.00000 108 -22.7290 2.00000 109 -22.6665 2.00000 110 -22.6665 2.00000 111 -22.5781 2.00000 112 -22.5779 2.00000 113 -22.4160 2.00000 114 -22.4159 2.00000 115 -22.3517 2.00000 116 -22.3517 2.00000 117 -22.2793 2.00000 118 -22.2793 2.00000 119 -22.1751 2.00000 120 -22.1751 2.00000 121 -22.1549 2.00000 122 -22.1549 2.00000 123 -22.1373 2.00000 124 -22.1372 2.00000 125 -17.0467 2.00000 126 -17.0467 2.00000 127 -16.8133 2.00000 128 -16.8133 2.00000 129 -16.7417 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0.578E-03 0.773E-03 ----------------------------------------------------------------------------------------------- 0.108E+03 -.888E+02 -.341E+02 0.526E-12 -.171E-12 0.152E-10 -.108E+03 0.888E+02 0.341E+02 -.411E-01 0.257E-01 0.806E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.44558 15.11667 10.24982 -0.015935 0.022288 0.005669 -0.37726 6.31170 12.71071 0.011133 0.013016 -0.000039 2.50014 2.38372 10.24982 -0.015935 0.022288 0.005669 1.49446 10.13140 15.96365 0.000956 0.015581 -0.020180 5.96116 15.31919 9.82908 -0.021740 0.006542 0.028863 8.38034 7.56759 18.87175 -0.013606 0.004985 -0.009422 3.72824 12.76629 12.81348 0.004210 -0.001733 -0.004878 -1.43182 19.04466 12.71071 0.011133 0.013016 -0.000039 8.04524 13.97545 18.85904 0.006437 0.008253 -0.022730 0.43990 22.86435 15.96365 0.000956 0.015581 -0.020180 7.01572 2.58623 9.82908 -0.021740 0.006542 0.028863 6.18870 10.21917 15.94388 -0.010642 -0.011588 -0.012462 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-0.012990 5.97803 10.88228 13.56652 -0.025617 -0.017079 -0.011819 0.01988 14.26062 12.33018 -0.004222 0.029814 0.039854 1.06436 8.51981 11.78868 -0.011503 -0.011527 -0.001242 6.69483 17.08734 13.83551 0.003251 -0.013396 0.002551 0.54541 1.13266 21.15730 0.008559 -0.005008 0.004500 1.26958 8.38344 13.32523 -0.013392 -0.020919 0.000283 6.35848 16.97312 12.30660 -0.000574 -0.000826 0.010086 0.86962 2.55397 20.59332 0.016329 0.010907 -0.012318 2.24147 8.22371 9.10179 0.003990 0.000322 0.005768 2.99492 7.17030 8.20450 -0.007404 -0.000428 -0.015049 0.58344 24.33822 11.62469 0.011433 0.007351 -0.007824 5.79197 14.28166 13.71897 0.000869 -0.005888 0.005709 0.27518 24.45756 13.15091 -0.002666 -0.008660 0.011906 6.26884 12.78122 13.80684 -0.000944 0.013805 -0.025894 5.01780 19.18466 18.42997 0.020194 -0.003064 -0.001303 -0.02408 21.52367 19.63203 -0.001958 0.005153 0.008976 4.74939 20.75503 18.49927 0.003691 0.001632 -0.002810 0.17470 19.91602 19.96362 0.010265 0.016416 0.012085 5.95599 19.89698 11.25029 0.005237 -0.010676 0.001277 1.84805 5.47697 14.11326 0.005163 -0.002780 -0.000620 6.01941 13.16832 20.46811 -0.017895 0.013834 0.002654 0.58247 14.94950 17.72555 -0.009744 0.006313 -0.003647 6.67387 21.18704 11.83016 0.003810 -0.001805 0.003879 1.05892 4.18483 13.63919 -0.000788 -0.014435 0.001692 6.48606 14.67725 20.89067 0.002568 -0.015806 0.028023 -0.23053 14.31850 16.50318 0.009499 0.017071 0.010951 1.61903 20.54073 16.53487 -0.005530 0.007348 0.001629 6.13073 4.88099 8.85231 0.006907 0.001976 0.012247 1.47606 18.25744 19.71324 0.003992 0.003614 0.003293 4.80891 10.40680 18.28091 -0.006626 0.006251 -0.005740 0.39248 20.82298 17.45018 0.011855 0.003517 0.019561 7.55772 4.54552 8.32658 -0.024046 0.020339 0.004972 0.30949 18.06106 20.69339 0.003019 -0.017763 0.008879 6.26671 9.89014 18.45566 -0.001715 -0.004154 0.005355 6.44679 23.44934 13.39227 -0.010413 0.000376 0.019433 0.19909 2.32767 11.24947 0.009395 0.016381 -0.007657 -0.51915 11.60667 15.41166 0.009578 0.002940 -0.008219 4.92348 23.61524 13.56652 -0.025617 -0.017079 -0.011819 1.07444 1.52766 12.33018 -0.004222 0.029814 0.039854 0.59684 12.65389 15.04261 0.011793 -0.007194 0.001763 0.00980 21.25276 11.78868 -0.011503 -0.011527 -0.001242 7.74939 4.35439 13.83551 0.003251 -0.013396 0.002551 -0.50915 13.86561 21.15730 0.008559 -0.005008 0.004500 6.56436 14.59595 16.74093 -0.001412 -0.020306 0.020147 0.21503 21.11640 13.32523 -0.013392 -0.020919 0.000283 7.41304 4.24016 12.30660 -0.000574 -0.000826 0.010086 -0.18494 15.28693 20.59332 0.016329 0.010907 -0.012318 6.18225 13.08013 16.96787 -0.009352 -0.012739 -0.004140 1.18691 20.95666 9.10179 0.003990 0.000322 0.005768 5.04490 17.51794 16.88248 -0.013995 0.003165 0.003716 1.94036 19.90325 8.20450 -0.007404 -0.000428 -0.015049 3.59635 18.03337 17.23584 0.000547 -0.005237 -0.005693 6.84653 1.54870 13.71897 0.000869 -0.005888 0.005709 7.32340 0.04826 13.80684 -0.000944 0.013805 -0.025894 6.07236 6.45170 18.42997 0.020194 -0.003064 -0.001303 1.03048 8.79072 19.63203 -0.001958 0.005153 0.008976 5.80395 8.02207 18.49927 0.003691 0.001632 -0.002810 1.22925 7.18306 19.96362 0.010265 0.016416 0.012085 1.63703 2.21655 17.72555 -0.009744 0.006313 -0.003647 0.82403 1.58554 16.50318 0.009499 0.017071 0.010951 3.75435 23.13976 18.28091 -0.006626 0.006251 -0.005740 5.21215 22.62309 18.45566 -0.001715 -0.004154 0.005355 -1.57371 24.33963 15.41166 0.009578 0.002940 -0.008219 -0.45772 25.38685 15.04261 0.011793 -0.007194 0.001763 7.61891 1.86299 16.74093 -0.001412 -0.020306 0.020147 7.23681 0.34718 16.96787 -0.009352 -0.012739 -0.004140 6.09946 4.78499 16.88248 -0.013995 0.003165 0.003716 4.65090 5.30041 17.23584 0.000547 -0.005237 -0.005693 8.94686 7.89967 9.17234 -0.024682 -0.006166 0.011260 4.74658 9.90547 10.31287 0.000935 -0.006828 0.005550 5.82489 6.66191 14.08019 0.000252 0.004913 0.013639 1.93185 18.95409 11.25520 -0.005487 0.007357 0.014049 5.72656 2.56987 18.87698 0.011287 -0.001162 0.012879 7.89230 20.63262 9.17234 -0.024682 -0.006166 0.011260 -0.80596 17.45142 16.67103 -0.008166 -0.000894 0.000156 3.69202 22.63842 10.31287 0.000935 -0.006828 0.005550 2.79067 15.68218 15.32742 0.001256 -0.010929 -0.009344 4.77033 19.39486 14.08019 0.000252 0.004913 0.013639 2.98641 6.22113 11.25520 -0.005487 0.007357 0.014049 4.67200 15.30283 18.87698 0.011287 -0.001162 0.012879 1.79221 12.70687 18.98978 0.000715 -0.011085 0.000103 0.24860 4.71847 16.67103 -0.008166 -0.000894 0.000156 3.84523 2.94922 15.32742 0.001256 -0.010929 -0.009344 0.73765 25.43982 18.98978 0.000715 -0.011085 0.000103 1.61704 9.78727 10.33770 0.000054 -0.008298 -0.002482 7.73050 10.35432 11.22713 -0.004457 0.000388 -0.002073 3.10539 5.99865 15.62181 0.006974 -0.003503 -0.006611 4.68926 19.64941 9.64209 0.019988 0.011329 0.005663 2.81035 3.59956 18.35685 0.001197 0.002009 -0.002177 0.56248 22.52023 10.33770 0.000054 -0.008298 -0.002482 5.96693 16.20566 15.51647 -0.006863 -0.015074 0.003901 6.67594 23.08728 11.22713 -0.004457 0.000388 -0.002073 -0.16617 14.91708 14.48344 0.006289 -0.012006 0.002931 2.05083 18.73161 15.62181 0.006974 -0.003503 -0.006611 5.74382 6.91645 9.64209 0.019988 0.011329 0.005663 1.75579 16.33252 18.35685 0.001197 0.002009 -0.002177 4.52613 12.01448 19.95495 -0.009572 -0.016620 -0.001703 7.02149 3.47271 15.51647 -0.006863 -0.015074 0.003901 0.88839 2.18413 14.48344 0.006289 -0.012006 0.002931 3.47157 24.74744 19.95495 -0.009572 -0.016620 -0.001703 ----------------------------------------------------------------------------------- total drift: 0.068339 0.019479 0.064013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6944416457 eV energy without entropy= -1371.6944416457 energy(sigma->0) = -1371.69444165 d Force = 0.8996728E-04[-0.914E-04, 0.271E-03] d Energy = 0.1304787E-03-0.405E-04 d Force = 0.9369705E+01[ 0.937E+01, 0.937E+01] d Ewald = 0.9369705E+01 0.105E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1609671E-02 (-0.3380259E-01) number of electron 1120.0000076 magnetization augmentation part 70.0659048 magnetization free energy = -0.135082314381E+04 energy without entropy= -0.135082314381E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.7643291E-03 (-0.8686797E-03) number of electron 1120.0000076 magnetization augmentation part 70.0672130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0345 1.0345 free energy = -0.135082390814E+04 energy without entropy= -0.135082390814E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5227279E-04 (-0.1957062E-04) number of electron 1120.0000076 magnetization augmentation part 70.0663604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 1.0698 1.8947 free energy = -0.135082385586E+04 energy without entropy= -0.135082385586E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.7346374E-05 (-0.1256312E-04) number of electron 1120.0000076 magnetization augmentation part 70.0657444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 2.2065 0.9767 0.9767 free energy = -0.135082384852E+04 energy without entropy= -0.135082384852E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1140215E-05 (-0.1922596E-05) number of electron 1120.0000076 magnetization augmentation part 70.0657444 magnetization free energy = -0.135082384966E+04 energy without entropy= -0.135082384966E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4087 2 -42.7963 3 -43.4087 4 -42.8425 5 -42.9777 6 -42.9596 7 -42.7684 8 -42.7963 9 -42.6012 10 -42.8425 11 -42.9777 12 -43.0166 13 -42.9596 14 -42.7684 15 -42.6012 16 -43.0166 17 -98.0926 18 -98.8848 19 -98.7893 20 -98.1231 21 -98.0926 22 -98.6388 23 -98.8610 24 -98.8848 25 -98.7893 26 -98.1231 27 -98.9197 28 -98.6388 29 -98.8610 30 -98.5851 31 -98.9197 32 -98.5851 33 -77.7004 34 -77.8971 35 -77.9169 36 -77.2472 37 -78.8828 38 -77.7004 39 -78.1909 40 -78.5175 41 -78.3656 42 -78.5231 43 -77.6396 44 -78.4104 45 -78.4397 46 -77.4529 47 -78.5334 48 -78.0892 49 -77.9644 50 -77.8971 51 -78.3710 52 -78.4477 53 -77.9169 54 -78.3154 55 -78.6183 56 -78.4331 57 -78.3779 58 -77.7948 59 -77.2472 60 -77.9605 61 -78.1921 62 -78.6580 63 -78.6737 64 -78.9110 65 -78.5907 66 -78.6416 67 -78.4803 68 -77.9960 69 -78.8828 70 -78.8803 71 -79.2585 72 -78.6152 73 -78.7283 74 -78.8717 75 -78.1860 76 -78.1909 77 -78.5175 78 -78.1790 79 -78.3656 80 -78.5231 81 -77.6396 82 -78.5079 83 -78.4104 84 -78.4397 85 -77.4529 86 -78.4514 87 -78.5334 88 -78.0892 89 -77.9644 90 -78.5557 91 -78.3710 92 -78.4477 93 -78.1874 94 -78.3154 95 -78.6183 96 -78.3169 97 -78.4331 98 -78.3779 99 -77.7948 100 -78.3977 101 -77.9605 102 -78.1921 103 -77.9247 104 -78.6580 105 -78.8878 106 -78.4660 107 -78.5963 108 -78.6737 109 -78.9110 110 -78.5907 111 -78.7305 112 -78.6416 113 -78.4803 114 -77.9960 115 -78.9107 116 -78.8803 117 -79.2585 118 -79.1719 119 -78.6152 120 -78.7283 121 -78.8717 122 -78.6762 123 -78.1860 124 -78.6636 125 -78.1790 126 -78.5079 127 -78.4514 128 -78.5557 129 -78.1874 130 -78.3169 131 -78.3977 132 -77.9247 133 -78.8878 134 -78.4660 135 -78.5963 136 -78.7305 137 -78.9107 138 -79.1719 139 -78.6762 140 -78.6636 141 -42.6244 142 -42.2018 143 -41.9169 144 -42.3388 145 -41.9572 146 -42.1563 147 -41.3968 148 -41.6824 149 -42.4032 150 -42.3557 151 -41.9123 152 -41.9355 153 -41.7291 154 -42.4111 155 -41.8318 156 -41.1869 157 -42.6244 158 -42.1672 159 -42.4924 160 -42.2018 161 -42.1794 162 -42.6023 163 -41.6753 164 -42.1643 165 -42.8319 166 -42.1316 167 -42.1629 168 -41.7839 169 -41.6762 170 -42.2756 171 -41.9169 172 -42.6681 173 -42.3388 174 -42.3467 175 -41.4714 176 -42.7341 177 -42.1615 178 -40.8872 179 -41.9572 180 -42.1563 181 -41.3968 182 -41.7907 183 -41.6824 184 -42.4032 185 -42.3557 186 -42.2983 187 -41.9123 188 -41.9355 189 -41.7291 190 -42.1398 191 -42.4111 192 -41.8318 193 -41.1869 194 -42.3296 195 -42.1672 196 -42.4924 197 -42.5960 198 -42.1794 199 -42.6023 200 -42.7661 201 -41.6753 202 -42.1643 203 -42.8319 204 -42.2010 205 -42.1316 206 -42.1629 207 -41.7839 208 -41.9758 209 -41.6762 210 -42.2193 211 -42.2756 212 -42.2362 213 -42.6681 214 -42.3467 215 -41.4714 216 -42.7341 217 -42.1615 218 -40.8872 219 -41.7907 220 -42.2983 221 -42.1398 222 -42.3296 223 -42.5960 224 -42.7661 225 -42.2010 226 -41.9758 227 -42.2193 228 -42.2362 229 -39.3500 230 -38.6239 231 -38.8357 232 -38.7055 233 -38.7772 234 -39.3500 235 -39.0985 236 -38.6239 237 -38.8229 238 -38.8357 239 -38.7055 240 -38.7772 241 -38.7910 242 -39.0985 243 -38.8229 244 -38.7910 245 -96.6071 246 -96.4426 247 -97.0793 248 -96.7590 249 -96.7018 250 -96.6071 251 -97.4129 252 -96.4426 253 -97.2336 254 -97.0793 255 -96.7590 256 -96.7018 257 -96.1423 258 -97.4129 259 -97.2336 260 -96.1423 E-fermi : -3.4157 XC(G=0): -4.1901 alpha+bet : -3.4415 Fermi energy: -3.4157072160 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0521 2.00000 2 -32.0521 2.00000 3 -31.8164 2.00000 4 -31.8164 2.00000 5 -31.5649 2.00000 6 -31.5649 2.00000 7 -31.5572 2.00000 8 -31.5572 2.00000 9 -31.5237 2.00000 10 -31.5237 2.00000 11 -31.5048 2.00000 12 -31.5048 2.00000 13 -31.4301 2.00000 14 -31.4301 2.00000 15 -31.3455 2.00000 16 -31.3455 2.00000 17 -27.3271 2.00000 18 -27.3271 2.00000 19 -27.2890 2.00000 20 -27.2890 2.00000 21 -27.2553 2.00000 22 -27.2553 2.00000 23 -27.1314 2.00000 24 -27.1314 2.00000 25 -27.0264 2.00000 26 -27.0264 2.00000 27 -26.9606 2.00000 28 -26.9606 2.00000 29 -26.4826 2.00000 30 -26.4826 2.00000 31 -26.4346 2.00000 32 -26.4346 2.00000 33 -23.8976 2.00000 34 -23.8976 2.00000 35 -23.8477 2.00000 36 -23.8477 2.00000 37 -23.7484 2.00000 38 -23.7483 2.00000 39 -23.6818 2.00000 40 -23.6811 2.00000 41 -23.5999 2.00000 42 -23.5991 2.00000 43 -23.5745 2.00000 44 -23.5740 2.00000 45 -23.5088 2.00000 46 -23.5078 2.00000 47 -23.4582 2.00000 48 -23.4579 2.00000 49 -23.4389 2.00000 50 -23.4365 2.00000 51 -23.4279 2.00000 52 -23.4228 2.00000 53 -23.4048 2.00000 54 -23.4024 2.00000 55 -23.3906 2.00000 56 -23.3905 2.00000 57 -23.3135 2.00000 58 -23.3134 2.00000 59 -23.3008 2.00000 60 -23.2960 2.00000 61 -23.2943 2.00000 62 -23.2891 2.00000 63 -23.2538 2.00000 64 -23.2537 2.00000 65 -23.2401 2.00000 66 -23.2397 2.00000 67 -23.1941 2.00000 68 -23.1937 2.00000 69 -23.1428 2.00000 70 -23.1424 2.00000 71 -23.1040 2.00000 72 -23.1030 2.00000 73 -23.0802 2.00000 74 -23.0801 2.00000 75 -23.0712 2.00000 76 -23.0705 2.00000 77 -23.0621 2.00000 78 -23.0618 2.00000 79 -23.0583 2.00000 80 -23.0579 2.00000 81 -23.0480 2.00000 82 -23.0467 2.00000 83 -23.0214 2.00000 84 -23.0205 2.00000 85 -23.0131 2.00000 86 -23.0129 2.00000 87 -22.9925 2.00000 88 -22.9918 2.00000 89 -22.9732 2.00000 90 -22.9731 2.00000 91 -22.9054 2.00000 92 -22.9052 2.00000 93 -22.8885 2.00000 94 -22.8885 2.00000 95 -22.8469 2.00000 96 -22.8469 2.00000 97 -22.8449 2.00000 98 -22.8446 2.00000 99 -22.8151 2.00000 100 -22.8148 2.00000 101 -22.7995 2.00000 102 -22.7992 2.00000 103 -22.7693 2.00000 104 -22.7693 2.00000 105 -22.7454 2.00000 106 -22.7454 2.00000 107 -22.7274 2.00000 108 -22.7274 2.00000 109 -22.6673 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17.61425 8.85249 0.014178 -0.011790 0.007693 2.53119 5.52494 19.71290 -0.002239 0.009753 0.010835 1.44753 8.09070 17.45134 0.007976 0.000243 0.021487 6.50205 17.27912 8.32658 -0.011226 0.022733 0.000948 1.36404 5.32815 20.69313 0.018606 -0.001078 0.001542 8.73136 0.41486 10.62087 -0.001665 0.035894 -0.005076 7.50162 10.71678 13.39256 -0.008127 -0.001497 0.017784 -0.85538 15.06216 11.24897 -0.002290 0.023138 -0.004485 7.16492 0.21286 10.67926 -0.015800 -0.003486 -0.015993 5.97802 10.88168 13.56600 -0.014782 -0.014940 -0.003582 0.01923 14.26358 12.33181 -0.008385 0.031859 0.036004 1.06403 8.51940 11.78941 -0.009681 -0.006165 -0.007742 6.69496 17.08685 13.83570 0.004788 -0.008764 -0.008619 0.54643 1.13285 21.15735 0.004087 -0.005297 0.010737 1.26924 8.38293 13.32571 -0.009781 -0.016051 0.007593 6.35858 16.97287 12.30672 -0.007179 -0.007141 0.001828 0.87027 2.55442 20.59289 0.014894 0.011271 -0.008363 2.24103 8.22380 9.10121 0.003372 -0.007563 0.003231 2.99408 7.17043 8.20318 -0.010908 -0.000063 -0.012482 0.58437 24.33820 11.62421 0.009452 0.003160 -0.011640 5.79180 14.28101 13.71973 0.000545 -0.015860 0.000840 0.27546 24.45767 13.15046 -0.000516 -0.006742 0.005939 6.26882 12.78064 13.80627 0.010235 0.001469 -0.015981 5.01836 19.18469 18.42975 0.018249 -0.003701 -0.000713 -0.02411 21.52419 19.63298 -0.003064 0.003187 0.009410 4.74962 20.75504 18.49959 0.001020 0.003064 -0.003569 0.17523 19.91645 19.96374 0.013640 0.011375 0.011783 5.95587 19.89649 11.25084 0.002478 -0.011296 -0.002519 1.84838 5.47648 14.11296 0.005092 -0.002190 -0.000603 6.02025 13.16764 20.46860 -0.006691 0.022986 0.002193 0.58221 14.94990 17.72549 -0.010215 0.001364 -0.001589 6.67398 21.18650 11.83074 0.002572 -0.003732 0.002752 1.05898 4.18424 13.63915 0.000979 -0.002197 -0.001191 6.48627 14.67688 20.89089 0.004874 -0.015793 0.027718 -0.23037 14.31830 16.50377 0.007471 0.015456 0.005459 1.61881 20.54056 16.53493 -0.008659 0.009127 0.003904 6.13005 4.88130 8.85249 0.014178 -0.011790 0.007693 1.47663 18.25789 19.71290 -0.002239 0.009753 0.010835 4.80875 10.40671 18.28113 -0.006179 0.005218 -0.004076 0.39297 20.82366 17.45134 0.007976 0.000243 0.021487 7.55661 4.54617 8.32658 -0.011226 0.022733 0.000948 0.30949 18.06111 20.69313 0.018606 -0.001078 0.001542 6.26667 9.89035 18.45585 0.007139 -0.003727 0.014672 6.44706 23.44973 13.39256 -0.008127 -0.001497 0.017784 0.19918 2.32921 11.24897 -0.002290 0.023138 -0.004485 -0.51879 11.60732 15.41068 0.009006 0.002265 -0.008517 4.92346 23.61464 13.56600 -0.014782 -0.014940 -0.003582 1.07379 1.53063 12.33181 -0.008385 0.031859 0.036004 0.59811 12.65368 15.04244 0.011171 -0.007018 0.001705 0.00947 21.25235 11.78941 -0.009681 -0.006165 -0.007742 7.74952 4.35389 13.83570 0.004788 -0.008764 -0.008619 -0.50813 13.86580 21.15735 0.004087 -0.005297 0.010737 6.56440 14.59512 16.74120 -0.002715 -0.001266 0.007179 0.21469 21.11589 13.32571 -0.009781 -0.016051 0.007593 7.41313 4.23991 12.30672 -0.007179 -0.007141 0.001828 -0.18429 15.28737 20.59289 0.014894 0.011271 -0.008363 6.18218 13.07993 16.96831 -0.004439 -0.006791 0.001212 1.18647 20.95676 9.10121 0.003372 -0.007563 0.003231 5.04493 17.51787 16.88248 -0.010033 0.000840 0.000960 1.93952 19.90338 8.20318 -0.010908 -0.000063 -0.012482 3.59655 18.03279 17.23614 0.003271 -0.004987 -0.002825 6.84636 1.54806 13.71973 0.000545 -0.015860 0.000840 7.32338 0.04769 13.80627 0.010235 0.001469 -0.015981 6.07292 6.45174 18.42975 0.018249 -0.003701 -0.000713 1.03045 8.79123 19.63298 -0.003064 0.003187 0.009410 5.80418 8.02209 18.49959 0.001020 0.003064 -0.003569 1.22978 7.18350 19.96374 0.013640 0.011375 0.011783 1.63677 2.21694 17.72549 -0.010215 0.001364 -0.001589 0.82419 1.58534 16.50377 0.007471 0.015456 0.005459 3.75419 23.13966 18.28113 -0.006179 0.005218 -0.004076 5.21211 22.62330 18.45585 0.007139 -0.003727 0.014672 -1.57335 24.34028 15.41068 0.009006 0.002265 -0.008517 -0.45645 25.38663 15.04244 0.011171 -0.007018 0.001705 7.61896 1.86216 16.74120 -0.002715 -0.001266 0.007179 7.23674 0.34697 16.96831 -0.004439 -0.006791 0.001212 6.09949 4.78491 16.88248 -0.010033 0.000840 0.000960 4.65110 5.29984 17.23614 0.003271 -0.004987 -0.002825 8.94650 7.89910 9.17263 -0.024905 -0.005023 0.011271 4.74595 9.90521 10.31263 0.001472 -0.007741 0.005659 5.82471 6.66163 14.08039 0.000397 0.004118 0.012592 1.93164 18.95437 11.25486 -0.005490 0.006698 0.013532 5.72674 2.56984 18.87744 0.010491 -0.001337 0.012867 7.89194 20.63205 9.17263 -0.024905 -0.005023 0.011271 -0.80629 17.45174 16.67105 -0.007940 0.000088 -0.000463 3.69139 22.63816 10.31263 0.001472 -0.007741 0.005659 2.79070 15.68229 15.32713 0.001235 -0.009688 -0.008473 4.77015 19.39458 14.08039 0.000397 0.004118 0.012592 2.98620 6.22141 11.25486 -0.005490 0.006698 0.013532 4.67218 15.30280 18.87744 0.010491 -0.001337 0.012867 1.79229 12.70674 18.99003 0.000993 -0.011647 -0.000310 0.24827 4.71879 16.67105 -0.007940 0.000088 -0.000463 3.84526 2.94933 15.32713 0.001235 -0.009688 -0.008473 0.73773 25.43970 18.99003 0.000993 -0.011647 -0.000310 1.61656 9.78671 10.33771 -0.000813 -0.008814 -0.002378 7.72983 10.35371 11.22732 -0.004449 -0.000307 -0.001133 3.10505 5.99862 15.62179 0.006856 -0.003478 -0.006220 4.68914 19.64953 9.64274 0.019172 0.009733 0.004342 2.81041 3.60009 18.35656 -0.000015 0.001921 -0.002345 0.56200 22.51966 10.33771 -0.000813 -0.008814 -0.002378 5.96670 16.20513 15.51655 -0.005991 -0.014185 0.002162 6.67528 23.08667 11.22732 -0.004449 -0.000307 -0.001133 -0.16628 14.91671 14.48395 0.006420 -0.011544 0.002306 2.05049 18.73157 15.62179 0.006856 -0.003478 -0.006220 5.74370 6.91657 9.64274 0.019172 0.009733 0.004342 1.75585 16.33305 18.35656 -0.000015 0.001921 -0.002345 4.52597 12.01443 19.95596 -0.007183 -0.015464 -0.000953 7.02126 3.47218 15.51655 -0.005991 -0.014185 0.002162 0.88828 2.18376 14.48395 0.006420 -0.011544 0.002306 3.47141 24.74739 19.95596 -0.007183 -0.015464 -0.000953 ----------------------------------------------------------------------------------- total drift: 0.055110 0.013387 0.044977 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6962337806 eV energy without entropy= -1371.6962337806 energy(sigma->0) = -1371.69623378 d Force = 0.1742195E-02[ 0.131E-02, 0.217E-02] d Energy = 0.1792135E-02-0.499E-04 d Force = 0.1270107E+02[ 0.127E+02, 0.127E+02] d Ewald = 0.1270107E+02 0.481E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001792 1 .order -0.001742 -0.002171 -0.001314 (g-gl).g = 0.732E-02 g.g = 0.822E-02 gl.gl = 0.166E-01 g(Force) = 0.822E-02 g(Stress)= 0.000E+00 ortho =-0.943E-03 gamma = 0.44039 trial = 0.27801 opt step = 0.53312 (harmonic = 0.70418) maximal distance =0.00568600 next E = -1371.696875 (d E = -0.00243) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6910075E-03 (-0.2841831E-01) number of electron 1120.0000077 magnetization augmentation part 70.0638972 magnetization free energy = -0.135082453952E+04 energy without entropy= -0.135082453952E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6479770E-03 (-0.7344991E-03) number of electron 1120.0000077 magnetization augmentation part 70.0650974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0374 1.0374 free energy = -0.135082518750E+04 energy without entropy= -0.135082518750E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4598789E-04 (-0.1594831E-04) number of electron 1120.0000077 magnetization augmentation part 70.0643201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4832 1.0685 1.8978 free energy = -0.135082514151E+04 energy without entropy= -0.135082514151E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.8251925E-05 (-0.9998906E-05) number of electron 1120.0000077 magnetization augmentation part 70.0643201 magnetization free energy = -0.135082513326E+04 energy without entropy= -0.135082513326E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4083 2 -42.7965 3 -43.4083 4 -42.8425 5 -42.9764 6 -42.9572 7 -42.7719 8 -42.7965 9 -42.6012 10 -42.8425 11 -42.9764 12 -43.0198 13 -42.9572 14 -42.7719 15 -42.6012 16 -43.0198 17 -98.0950 18 -98.8853 19 -98.7899 20 -98.1242 21 -98.0950 22 -98.6416 23 -98.8613 24 -98.8853 25 -98.7899 26 -98.1242 27 -98.9198 28 -98.6416 29 -98.8613 30 -98.5863 31 -98.9198 32 -98.5863 33 -77.6988 34 -77.9042 35 -77.9174 36 -77.2453 37 -78.8822 38 -77.6988 39 -78.1955 40 -78.5175 41 -78.3667 42 -78.5245 43 -77.6437 44 -78.4123 45 -78.4365 46 -77.4482 47 -78.5321 48 -78.0919 49 -77.9612 50 -77.9042 51 -78.3716 52 -78.4531 53 -77.9174 54 -78.3181 55 -78.6196 56 -78.4336 57 -78.3771 58 -77.8001 59 -77.2453 60 -77.9607 61 -78.1870 62 -78.6590 63 -78.6731 64 -78.9114 65 -78.5890 66 -78.6413 67 -78.4820 68 -77.9954 69 -78.8822 70 -78.8809 71 -79.2590 72 -78.6165 73 -78.7287 74 -78.8716 75 -78.1854 76 -78.1955 77 -78.5175 78 -78.1770 79 -78.3667 80 -78.5245 81 -77.6437 82 -78.5131 83 -78.4123 84 -78.4365 85 -77.4482 86 -78.4527 87 -78.5321 88 -78.0919 89 -77.9612 90 -78.5521 91 -78.3716 92 -78.4531 93 -78.1937 94 -78.3181 95 -78.6196 96 -78.3198 97 -78.4336 98 -78.3771 99 -77.8001 100 -78.3947 101 -77.9607 102 -78.1870 103 -77.9238 104 -78.6590 105 -78.8906 106 -78.4638 107 -78.5953 108 -78.6731 109 -78.9114 110 -78.5890 111 -78.7322 112 -78.6413 113 -78.4820 114 -77.9954 115 -78.9115 116 -78.8809 117 -79.2590 118 -79.1749 119 -78.6165 120 -78.7287 121 -78.8716 122 -78.6785 123 -78.1854 124 -78.6638 125 -78.1770 126 -78.5131 127 -78.4527 128 -78.5521 129 -78.1937 130 -78.3198 131 -78.3947 132 -77.9238 133 -78.8906 134 -78.4638 135 -78.5953 136 -78.7322 137 -78.9115 138 -79.1749 139 -78.6785 140 -78.6638 141 -42.6215 142 -42.2011 143 -41.9195 144 -42.3387 145 -41.9584 146 -42.1562 147 -41.3916 148 -41.6815 149 -42.4010 150 -42.3537 151 -41.9113 152 -41.9325 153 -41.7261 154 -42.4117 155 -41.8378 156 -41.1812 157 -42.6215 158 -42.1687 159 -42.4950 160 -42.2011 161 -42.1754 162 -42.6001 163 -41.6793 164 -42.1616 165 -42.8337 166 -42.1359 167 -42.1665 168 -41.7859 169 -41.6735 170 -42.2744 171 -41.9195 172 -42.6678 173 -42.3387 174 -42.3530 175 -41.4706 176 -42.7330 177 -42.1601 178 -40.8870 179 -41.9584 180 -42.1562 181 -41.3916 182 -41.7909 183 -41.6815 184 -42.4010 185 -42.3537 186 -42.3017 187 -41.9113 188 -41.9325 189 -41.7261 190 -42.1406 191 -42.4117 192 -41.8378 193 -41.1812 194 -42.3319 195 -42.1687 196 -42.4950 197 -42.6008 198 -42.1754 199 -42.6001 200 -42.7690 201 -41.6793 202 -42.1616 203 -42.8337 204 -42.2091 205 -42.1359 206 -42.1665 207 -41.7859 208 -41.9761 209 -41.6735 210 -42.2211 211 -42.2744 212 -42.2358 213 -42.6678 214 -42.3530 215 -41.4706 216 -42.7330 217 -42.1601 218 -40.8870 219 -41.7909 220 -42.3017 221 -42.1406 222 -42.3319 223 -42.6008 224 -42.7690 225 -42.2091 226 -41.9761 227 -42.2211 228 -42.2358 229 -39.3491 230 -38.6242 231 -38.8359 232 -38.7046 233 -38.7773 234 -39.3491 235 -39.0992 236 -38.6242 237 -38.8240 238 -38.8359 239 -38.7046 240 -38.7773 241 -38.7907 242 -39.0992 243 -38.8240 244 -38.7907 245 -96.6071 246 -96.4421 247 -97.0793 248 -96.7594 249 -96.7025 250 -96.6071 251 -97.4136 252 -96.4421 253 -97.2363 254 -97.0793 255 -96.7594 256 -96.7025 257 -96.1422 258 -97.4136 259 -97.2363 260 -96.1422 E-fermi : -3.4179 XC(G=0): -4.1918 alpha+bet : -3.4415 Fermi energy: -3.4178934430 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0513 2.00000 2 -32.0513 2.00000 3 -31.8171 2.00000 4 -31.8171 2.00000 5 -31.5651 2.00000 6 -31.5651 2.00000 7 -31.5582 2.00000 8 -31.5582 2.00000 9 -31.5234 2.00000 10 -31.5234 2.00000 11 -31.5049 2.00000 12 -31.5049 2.00000 13 -31.4293 2.00000 14 -31.4293 2.00000 15 -31.3458 2.00000 16 -31.3458 2.00000 17 -27.3267 2.00000 18 -27.3267 2.00000 19 -27.2899 2.00000 20 -27.2899 2.00000 21 -27.2552 2.00000 22 -27.2552 2.00000 23 -27.1299 2.00000 24 -27.1299 2.00000 25 -27.0272 2.00000 26 -27.0272 2.00000 27 -26.9613 2.00000 28 -26.9612 2.00000 29 -26.4798 2.00000 30 -26.4798 2.00000 31 -26.4319 2.00000 32 -26.4319 2.00000 33 -23.8981 2.00000 34 -23.8981 2.00000 35 -23.8507 2.00000 36 -23.8507 2.00000 37 -23.7498 2.00000 38 -23.7497 2.00000 39 -23.6825 2.00000 40 -23.6818 2.00000 41 -23.6006 2.00000 42 -23.5999 2.00000 43 -23.5744 2.00000 44 -23.5738 2.00000 45 -23.5071 2.00000 46 -23.5061 2.00000 47 -23.4586 2.00000 48 -23.4581 2.00000 49 -23.4402 2.00000 50 -23.4377 2.00000 51 -23.4294 2.00000 52 -23.4244 2.00000 53 -23.4054 2.00000 54 -23.4032 2.00000 55 -23.3914 2.00000 56 -23.3914 2.00000 57 -23.3162 2.00000 58 -23.3161 2.00000 59 -23.3023 2.00000 60 -23.2976 2.00000 61 -23.2955 2.00000 62 -23.2905 2.00000 63 -23.2553 2.00000 64 -23.2552 2.00000 65 -23.2394 2.00000 66 -23.2390 2.00000 67 -23.1951 2.00000 68 -23.1947 2.00000 69 -23.1402 2.00000 70 -23.1402 2.00000 71 -23.1046 2.00000 72 -23.1033 2.00000 73 -23.0839 2.00000 74 -23.0839 2.00000 75 -23.0715 2.00000 76 -23.0709 2.00000 77 -23.0656 2.00000 78 -23.0651 2.00000 79 -23.0566 2.00000 80 -23.0561 2.00000 81 -23.0463 2.00000 82 -23.0455 2.00000 83 -23.0200 2.00000 84 -23.0192 2.00000 85 -23.0130 2.00000 86 -23.0127 2.00000 87 -22.9904 2.00000 88 -22.9896 2.00000 89 -22.9708 2.00000 90 -22.9707 2.00000 91 -22.9046 2.00000 92 -22.9043 2.00000 93 -22.8873 2.00000 94 -22.8873 2.00000 95 -22.8476 2.00000 96 -22.8475 2.00000 97 -22.8436 2.00000 98 -22.8435 2.00000 99 -22.8192 2.00000 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-0.005700 0.001313 0.00448 16.91665 13.63912 0.002493 0.008952 -0.003776 7.54103 1.94358 20.89111 0.006773 -0.015929 0.027136 2.67317 7.80744 16.53497 -0.011582 0.010693 0.005956 5.07487 17.61453 8.85266 0.020718 -0.024336 0.003475 2.53172 5.52536 19.71259 -0.008123 0.015112 0.017761 1.44798 8.09133 17.45239 0.004391 -0.002692 0.023084 6.50102 17.27971 8.32658 0.000314 0.024708 -0.002696 1.36404 5.32820 20.69289 0.032813 0.014091 -0.005235 8.73165 0.41628 10.62159 -0.011093 0.038947 -0.007529 7.50188 10.71714 13.39282 -0.006138 -0.003288 0.016070 -0.85530 15.06358 11.24851 -0.012955 0.028839 -0.001934 7.16503 0.21256 10.67874 -0.008281 0.001264 -0.018753 5.97801 10.88113 13.56552 -0.005101 -0.012983 0.003741 0.01863 14.26630 12.33331 -0.011900 0.033520 0.032152 1.06373 8.51902 11.79008 -0.008182 -0.001423 -0.013690 6.69507 17.08640 13.83587 0.005969 -0.004594 -0.018660 0.54737 1.13302 21.15740 -0.000285 -0.005738 0.016543 1.26893 8.38247 13.32615 -0.006566 -0.011612 0.013913 6.35866 16.97264 12.30683 -0.013289 -0.012857 -0.005836 0.87086 2.55482 20.59249 0.013308 0.011839 -0.004754 2.24063 8.22389 9.10068 0.002820 -0.015014 0.000741 2.99331 7.17055 8.20197 -0.014375 0.000364 -0.010038 0.58522 24.33818 11.62377 0.007248 -0.001075 -0.015483 5.79165 14.28042 13.72044 -0.000022 -0.024399 -0.003638 0.27571 24.45776 13.15005 0.001138 -0.005013 0.000604 6.26880 12.78012 13.80575 0.020307 -0.009814 -0.006939 5.01887 19.18472 18.42955 0.016328 -0.004255 -0.000301 -0.02415 21.52466 19.63385 -0.004504 0.000912 0.009686 4.74984 20.75505 18.49988 -0.001124 0.003956 -0.004183 0.17571 19.91685 19.96385 0.016401 0.006669 0.011465 5.95575 19.89604 11.25134 -0.000078 -0.011763 -0.006004 1.84868 5.47603 14.11269 0.004872 -0.001677 -0.000654 6.02103 13.16701 20.46904 0.003457 0.031437 0.001555 0.58198 14.95026 17.72544 -0.010795 -0.002950 0.000185 6.67409 21.18601 11.83127 0.001113 -0.005700 0.001313 1.05904 4.18369 13.63912 0.002493 0.008952 -0.003776 6.48647 14.67653 20.89111 0.006773 -0.015929 0.027136 -0.23022 14.31811 16.50431 0.005335 0.013797 0.000506 1.61861 20.54039 16.53497 -0.011582 0.010693 0.005956 6.12943 4.88157 8.85266 0.020718 -0.024336 0.003475 1.47716 18.25831 19.71259 -0.008123 0.015112 0.017761 4.80860 10.40662 18.28133 -0.005941 0.004520 -0.002637 0.39342 20.82428 17.45239 0.004391 -0.002692 0.023084 7.55558 4.54676 8.32658 0.000314 0.024708 -0.002696 0.30948 18.06115 20.69289 0.032813 0.014091 -0.005235 6.26664 9.89054 18.45601 0.015402 -0.003261 0.023052 6.44732 23.45009 13.39282 -0.006138 -0.003288 0.016070 0.19926 2.33062 11.24851 -0.012955 0.028839 -0.001934 -0.51846 11.60792 15.40978 0.008387 0.001599 -0.008730 4.92345 23.61409 13.56552 -0.005101 -0.012983 0.003741 1.07319 1.53335 12.33331 -0.011900 0.033520 0.032152 0.59928 12.65348 15.04228 0.010517 -0.006616 0.001741 0.00918 21.25197 11.79008 -0.008182 -0.001423 -0.013690 7.74963 4.35344 13.83587 0.005969 -0.004594 -0.018660 -0.50719 13.86598 21.15740 -0.000285 -0.005738 0.016543 6.56443 14.59435 16.74144 -0.004207 0.016289 -0.005021 0.21437 21.11542 13.32615 -0.006566 -0.011612 0.013913 7.41322 4.23968 12.30683 -0.013289 -0.012857 -0.005836 -0.18370 15.28778 20.59249 0.013308 0.011839 -0.004754 6.18211 13.07974 16.96872 -0.000015 -0.001327 0.005863 1.18607 20.95685 9.10068 0.002820 -0.015014 0.000741 5.04496 17.51780 16.88248 -0.006584 -0.001273 -0.001649 1.93875 19.90350 8.20197 -0.014375 0.000364 -0.010038 3.59673 18.03226 17.23642 0.005703 -0.004757 -0.000304 6.84621 1.54746 13.72044 -0.000022 -0.024399 -0.003638 7.32336 0.04716 13.80575 0.020307 -0.009814 -0.006939 6.07343 6.45177 18.42955 0.016328 -0.004255 -0.000301 1.03041 8.79170 19.63385 -0.004504 0.000912 0.009686 5.80440 8.02210 18.49988 -0.001124 0.003956 -0.004183 1.23027 7.18390 19.96385 0.016401 0.006669 0.011465 1.63654 2.21730 17.72544 -0.010795 -0.002950 0.000185 0.82434 1.58516 16.50431 0.005335 0.013797 0.000506 3.75404 23.13958 18.28133 -0.005941 0.004520 -0.002637 5.21208 22.62349 18.45601 0.015402 -0.003261 0.023052 -1.57302 24.34087 15.40978 0.008387 0.001599 -0.008730 -0.45528 25.38643 15.04228 0.010517 -0.006616 0.001741 7.61899 1.86140 16.74144 -0.004207 0.016289 -0.005021 7.23667 0.34678 16.96872 -0.000015 -0.001327 0.005863 6.09951 4.78484 16.88248 -0.006584 -0.001273 -0.001649 4.65129 5.29931 17.23642 0.005703 -0.004757 -0.000304 8.94617 7.89857 9.17290 -0.024757 -0.003838 0.011156 4.74538 9.90496 10.31241 0.002724 -0.007820 0.005098 5.82455 6.66137 14.08058 0.000533 0.003268 0.012059 1.93145 18.95463 11.25454 -0.005724 0.006165 0.012971 5.72691 2.56982 18.87787 0.009825 -0.000998 0.012673 7.89161 20.63152 9.17290 -0.024757 -0.003838 0.011156 -0.80660 17.45204 16.67108 -0.007226 0.000960 -0.000723 3.69082 22.63792 10.31241 0.002724 -0.007820 0.005098 2.79072 15.68239 15.32686 0.001618 -0.008393 -0.008355 4.76999 19.39433 14.08058 0.000533 0.003268 0.012059 2.98601 6.22168 11.25454 -0.005724 0.006165 0.012971 4.67235 15.30277 18.87787 0.009825 -0.000998 0.012673 1.79237 12.70663 18.99025 0.001111 -0.011726 -0.001439 0.24796 4.71908 16.67108 -0.007226 0.000960 -0.000723 3.84528 2.94943 15.32686 0.001618 -0.008393 -0.008355 0.73781 25.43958 18.99025 0.001111 -0.011726 -0.001439 1.61611 9.78619 10.33772 0.000049 -0.007657 -0.002591 7.72922 10.35316 11.22750 -0.004626 -0.000683 -0.000672 3.10473 5.99859 15.62177 0.007382 -0.003352 -0.005754 4.68903 19.64964 9.64335 0.018928 0.008752 0.002413 2.81048 3.60058 18.35629 -0.001535 -0.000137 -0.002279 0.56155 22.51914 10.33772 0.000049 -0.007657 -0.002591 5.96649 16.20465 15.51662 -0.005103 -0.013940 0.000193 6.67467 23.08611 11.22750 -0.004626 -0.000683 -0.000672 -0.16637 14.91638 14.48442 0.006286 -0.010693 0.000934 2.05017 18.73154 15.62177 0.007382 -0.003352 -0.005754 5.74359 6.91668 9.64335 0.018928 0.008752 0.002413 1.75592 16.33353 18.35629 -0.001535 -0.000137 -0.002279 4.52583 12.01438 19.95689 -0.005504 -0.013667 -0.001982 7.02105 3.47170 15.51662 -0.005103 -0.013940 0.000193 0.88818 2.18342 14.48442 0.006286 -0.010693 0.000934 3.47127 24.74734 19.95689 -0.005504 -0.013667 -0.001982 ----------------------------------------------------------------------------------- total drift: 0.066629 0.022767 0.055788 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6970329278 eV energy without entropy= -1371.6970329278 energy(sigma->0) = -1371.69703293 d Force = 0.7465980E-03[ 0.288E-03, 0.121E-02] d Energy = 0.7991472E-03-0.525E-04 d Force = 0.1165914E+02[ 0.117E+02, 0.117E+02] d Ewald = 0.1165914E+02-0.162E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.2568362E-02 (-0.4449244E-01) number of electron 1120.0000078 magnetization augmentation part 70.0655062 magnetization free energy = -0.135082770988E+04 energy without entropy= -0.135082770988E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.9311435E-03 (-0.1048137E-02) number of electron 1120.0000078 magnetization augmentation part 70.0658400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9392 0.9392 free energy = -0.135082864102E+04 energy without entropy= -0.135082864102E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5301242E-04 (-0.2344790E-04) number of electron 1120.0000078 magnetization augmentation part 70.0656490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 1.0472 1.6736 free energy = -0.135082858801E+04 energy without entropy= -0.135082858801E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9542302E-05 (-0.1560125E-04) number of electron 1120.0000078 magnetization augmentation part 70.0655779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 2.0104 0.9508 0.9508 free energy = -0.135082857846E+04 energy without entropy= -0.135082857846E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.1299384E-05 (-0.2160710E-05) number of electron 1120.0000078 magnetization augmentation part 70.0655779 magnetization free energy = -0.135082857976E+04 energy without entropy= -0.135082857976E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4083 2 -42.7969 3 -43.4083 4 -42.8426 5 -42.9741 6 -42.9590 7 -42.7693 8 -42.7969 9 -42.6008 10 -42.8426 11 -42.9741 12 -43.0192 13 -42.9590 14 -42.7693 15 -42.6008 16 -43.0192 17 -98.0925 18 -98.8859 19 -98.7901 20 -98.1235 21 -98.0925 22 -98.6415 23 -98.8619 24 -98.8859 25 -98.7901 26 -98.1235 27 -98.9196 28 -98.6415 29 -98.8619 30 -98.5874 31 -98.9196 32 -98.5874 33 -77.6990 34 -77.9034 35 -77.9135 36 -77.2444 37 -78.8807 38 -77.6990 39 -78.1959 40 -78.5179 41 -78.3668 42 -78.5237 43 -77.6402 44 -78.4107 45 -78.4422 46 -77.4518 47 -78.5335 48 -78.0906 49 -77.9625 50 -77.9034 51 -78.3693 52 -78.4469 53 -77.9135 54 -78.3197 55 -78.6233 56 -78.4350 57 -78.3755 58 -77.7983 59 -77.2444 60 -77.9629 61 -78.1914 62 -78.6561 63 -78.6724 64 -78.9126 65 -78.5916 66 -78.6415 67 -78.4820 68 -77.9980 69 -78.8807 70 -78.8800 71 -79.2544 72 -78.6195 73 -78.7292 74 -78.8703 75 -78.1855 76 -78.1959 77 -78.5179 78 -78.1825 79 -78.3668 80 -78.5237 81 -77.6402 82 -78.5086 83 -78.4107 84 -78.4422 85 -77.4518 86 -78.4517 87 -78.5335 88 -78.0906 89 -77.9625 90 -78.5539 91 -78.3693 92 -78.4469 93 -78.1903 94 -78.3197 95 -78.6233 96 -78.3171 97 -78.4350 98 -78.3755 99 -77.7983 100 -78.3981 101 -77.9629 102 -78.1914 103 -77.9268 104 -78.6561 105 -78.8901 106 -78.4637 107 -78.5966 108 -78.6724 109 -78.9126 110 -78.5916 111 -78.7345 112 -78.6415 113 -78.4820 114 -77.9980 115 -78.9102 116 -78.8800 117 -79.2544 118 -79.1777 119 -78.6195 120 -78.7292 121 -78.8703 122 -78.6791 123 -78.1855 124 -78.6652 125 -78.1825 126 -78.5086 127 -78.4517 128 -78.5539 129 -78.1903 130 -78.3171 131 -78.3981 132 -77.9268 133 -78.8901 134 -78.4637 135 -78.5966 136 -78.7345 137 -78.9102 138 -79.1777 139 -78.6791 140 -78.6652 141 -42.6216 142 -42.1995 143 -41.9151 144 -42.3368 145 -41.9580 146 -42.1562 147 -41.3924 148 -41.6798 149 -42.4040 150 -42.3574 151 -41.9137 152 -41.9356 153 -41.7349 154 -42.4104 155 -41.8360 156 -41.1875 157 -42.6216 158 -42.1704 159 -42.4879 160 -42.1995 161 -42.1735 162 -42.5929 163 -41.6813 164 -42.1643 165 -42.8307 166 -42.1378 167 -42.1649 168 -41.7850 169 -41.6754 170 -42.2753 171 -41.9151 172 -42.6740 173 -42.3368 174 -42.3508 175 -41.4706 176 -42.7359 177 -42.1596 178 -40.8859 179 -41.9580 180 -42.1562 181 -41.3924 182 -41.7928 183 -41.6798 184 -42.4040 185 -42.3574 186 -42.3037 187 -41.9137 188 -41.9356 189 -41.7349 190 -42.1394 191 -42.4104 192 -41.8360 193 -41.1875 194 -42.3280 195 -42.1704 196 -42.4879 197 -42.6075 198 -42.1735 199 -42.5929 200 -42.7714 201 -41.6813 202 -42.1643 203 -42.8307 204 -42.2078 205 -42.1378 206 -42.1649 207 -41.7850 208 -41.9757 209 -41.6754 210 -42.2236 211 -42.2753 212 -42.2363 213 -42.6740 214 -42.3508 215 -41.4706 216 -42.7359 217 -42.1596 218 -40.8859 219 -41.7928 220 -42.3037 221 -42.1394 222 -42.3280 223 -42.6075 224 -42.7714 225 -42.2078 226 -41.9757 227 -42.2236 228 -42.2363 229 -39.3466 230 -38.6238 231 -38.8369 232 -38.7063 233 -38.7788 234 -39.3466 235 -39.0995 236 -38.6238 237 -38.8235 238 -38.8369 239 -38.7063 240 -38.7788 241 -38.7916 242 -39.0995 243 -38.8235 244 -38.7916 245 -96.6067 246 -96.4396 247 -97.0794 248 -96.7592 249 -96.7020 250 -96.6067 251 -97.4134 252 -96.4396 253 -97.2381 254 -97.0794 255 -96.7592 256 -96.7020 257 -96.1427 258 -97.4134 259 -97.2381 260 -96.1427 E-fermi : -3.4177 XC(G=0): -4.1906 alpha+bet : -3.4415 Fermi energy: -3.4176698602 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0488 2.00000 2 -32.0488 2.00000 3 -31.8175 2.00000 4 -31.8175 2.00000 5 -31.5659 2.00000 6 -31.5659 2.00000 7 -31.5578 2.00000 8 -31.5578 2.00000 9 -31.5244 2.00000 10 -31.5244 2.00000 11 -31.5063 2.00000 12 -31.5063 2.00000 13 -31.4309 2.00000 14 -31.4309 2.00000 15 -31.3454 2.00000 16 -31.3454 2.00000 17 -27.3267 2.00000 18 -27.3267 2.00000 19 -27.2911 2.00000 20 -27.2911 2.00000 21 -27.2552 2.00000 22 -27.2552 2.00000 23 -27.1309 2.00000 24 -27.1309 2.00000 25 -27.0279 2.00000 26 -27.0279 2.00000 27 -26.9621 2.00000 28 -26.9621 2.00000 29 -26.4799 2.00000 30 -26.4799 2.00000 31 -26.4314 2.00000 32 -26.4314 2.00000 33 -23.8922 2.00000 34 -23.8921 2.00000 35 -23.8543 2.00000 36 -23.8542 2.00000 37 -23.7504 2.00000 38 -23.7503 2.00000 39 -23.6810 2.00000 40 -23.6803 2.00000 41 -23.5988 2.00000 42 -23.5981 2.00000 43 -23.5754 2.00000 44 -23.5749 2.00000 45 -23.5057 2.00000 46 -23.5047 2.00000 47 -23.4592 2.00000 48 -23.4587 2.00000 49 -23.4408 2.00000 50 -23.4383 2.00000 51 -23.4305 2.00000 52 -23.4254 2.00000 53 -23.4060 2.00000 54 -23.4038 2.00000 55 -23.3919 2.00000 56 -23.3918 2.00000 57 -23.3180 2.00000 58 -23.3179 2.00000 59 -23.3017 2.00000 60 -23.2983 2.00000 61 -23.2925 2.00000 62 -23.2887 2.00000 63 -23.2564 2.00000 64 -23.2564 2.00000 65 -23.2409 2.00000 66 -23.2405 2.00000 67 -23.1954 2.00000 68 -23.1949 2.00000 69 -23.1423 2.00000 70 -23.1420 2.00000 71 -23.1052 2.00000 72 -23.1042 2.00000 73 -23.0812 2.00000 74 -23.0811 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0.41848 10.62227 -0.007466 0.034574 -0.004105 7.50206 10.71748 13.39337 -0.003507 -0.005731 0.012359 -0.85541 15.06561 11.24796 -0.004363 0.018167 0.002738 7.16501 0.21225 10.67786 -0.003376 0.001728 -0.018381 5.97792 10.88031 13.56503 -0.004123 -0.012157 0.004797 0.01777 14.26988 12.33550 -0.014556 0.035560 0.022217 1.06327 8.51857 11.79061 -0.006732 0.000178 -0.014586 6.69530 17.08582 13.83576 0.005187 -0.007672 -0.011663 0.54842 1.13313 21.15772 0.003444 0.003993 0.008063 1.26848 8.38177 13.32687 -0.007109 -0.012417 0.010307 6.35855 16.97218 12.30686 -0.007456 -0.007802 -0.001324 0.87174 2.55547 20.59197 0.009453 0.012902 -0.000639 2.24023 8.22376 9.10010 0.003434 -0.006842 0.002079 2.99222 7.17069 8.20045 -0.012268 0.001116 -0.011534 0.58629 24.33815 11.62304 0.006565 0.004611 -0.005286 5.79148 14.27937 13.72116 0.001956 -0.002999 0.007193 0.27601 24.45778 13.14960 0.001882 -0.004873 -0.002854 6.26910 12.77938 13.80506 0.016807 -0.007432 -0.009141 5.01971 19.18469 18.42931 0.013147 -0.002419 0.000768 -0.02425 21.52520 19.63498 -0.002194 0.007950 0.008979 4.75007 20.75513 18.50014 -0.004610 0.005480 -0.005592 0.17652 19.91740 19.96415 0.011066 0.006706 0.007427 5.95562 19.89535 11.25181 -0.001237 -0.010938 -0.008349 1.84910 5.47550 14.11237 0.003607 -0.002779 -0.000963 6.02195 13.16681 20.46956 0.007436 0.032355 0.000903 0.58155 14.95062 17.72538 -0.007128 -0.003896 0.004873 6.67422 21.18537 11.83188 -0.000825 -0.007411 -0.000256 1.05914 4.18323 13.63902 0.001937 0.004326 -0.002190 6.48679 14.67590 20.89177 0.008707 -0.011089 0.028707 -0.22997 14.31813 16.50492 0.003600 0.010147 -0.001646 1.61820 20.54038 16.53512 -0.008889 0.004992 0.002153 6.12905 4.88150 8.85290 0.010815 -0.018995 0.007372 1.47762 18.25902 19.71252 0.002256 0.002061 0.000012 4.80833 10.40660 18.28151 -0.001735 0.000253 -0.001988 0.39399 20.82493 17.45395 0.009443 0.000560 0.020097 7.55444 4.54781 8.32654 0.001030 0.017017 -0.002004 0.30999 18.06143 20.69254 0.019107 -0.000266 -0.002875 6.26684 9.89070 18.45657 0.006694 -0.004205 0.017996 6.44751 23.45044 13.39337 -0.003507 -0.005731 0.012359 0.19915 2.33266 11.24796 -0.004363 0.018167 0.002738 -0.51796 11.60861 15.40864 -0.006184 -0.000134 -0.002149 4.92336 23.61327 13.56503 -0.004123 -0.012157 0.004797 1.07233 1.53692 12.33550 -0.014556 0.035560 0.022217 0.60076 12.65315 15.04214 0.009762 -0.005035 0.001275 0.00871 21.25152 11.79061 -0.006732 0.000178 -0.014586 7.74986 4.35286 13.83576 0.005187 -0.007672 -0.011663 -0.50614 13.86608 21.15772 0.003444 0.003993 0.008063 6.56441 14.59375 16.74164 -0.002477 0.013625 0.000045 0.21392 21.11472 13.32687 -0.007109 -0.012417 0.010307 7.41311 4.23922 12.30686 -0.007456 -0.007802 -0.001324 -0.18282 15.28842 20.59197 0.009453 0.012902 -0.000639 6.18204 13.07951 16.96927 0.000188 -0.004179 0.006496 1.18567 20.95671 9.10010 0.003434 -0.006842 0.002079 5.04488 17.51770 16.88245 -0.000931 -0.004525 -0.004667 1.93766 19.90364 8.20045 -0.012268 0.001116 -0.011534 3.59703 18.03159 17.23673 0.006042 -0.003674 0.002762 6.84604 1.54641 13.72116 0.001956 -0.002999 0.007193 7.32366 0.04642 13.80506 0.016807 -0.007432 -0.009141 6.07426 6.45174 18.42931 0.013147 -0.002419 0.000768 1.03031 8.79225 19.63498 -0.002194 0.007950 0.008979 5.80463 8.02218 18.50014 -0.004610 0.005480 -0.005592 1.23108 7.18445 19.96415 0.011066 0.006706 0.007427 1.63611 2.21766 17.72538 -0.007128 -0.003896 0.004873 0.82459 1.58517 16.50492 0.003600 0.010147 -0.001646 3.75377 23.13955 18.28151 -0.001735 0.000253 -0.001988 5.21228 22.62366 18.45657 0.006694 -0.004205 0.017996 -1.57252 24.34156 15.40864 -0.006184 -0.000134 -0.002149 -0.45380 25.38611 15.04214 0.009762 -0.005035 0.001275 7.61897 1.86080 16.74164 -0.002477 0.013625 0.000045 7.23660 0.34655 16.96927 0.000188 -0.004179 0.006496 6.09944 4.78475 16.88245 -0.000931 -0.004525 -0.004667 4.65158 5.29864 17.23673 0.006042 -0.003674 0.002762 8.94541 7.89792 9.17337 -0.024403 -0.003203 0.010265 4.74478 9.90457 10.31225 0.003259 -0.006504 0.004287 5.82437 6.66114 14.08097 0.001308 0.003417 0.012160 1.93115 18.95502 11.25439 -0.005842 0.006919 0.011599 5.72725 2.56977 18.87855 0.009095 -0.001650 0.011051 7.89085 20.63087 9.17337 -0.024403 -0.003203 0.010265 -0.80705 17.45238 16.67109 -0.007065 0.000935 -0.000537 3.69022 22.63752 10.31225 0.003259 -0.006504 0.004287 2.79077 15.68237 15.32643 0.001237 -0.009090 -0.008317 4.76981 19.39409 14.08097 0.001308 0.003417 0.012160 2.98571 6.22207 11.25439 -0.005842 0.006919 0.011599 4.67269 15.30272 18.87855 0.009095 -0.001650 0.011051 1.79247 12.70632 18.99048 0.001348 -0.011050 -0.001369 0.24751 4.71943 16.67109 -0.007065 0.000935 -0.000537 3.84533 2.94941 15.32643 0.001237 -0.009090 -0.008317 0.73791 25.43927 18.99048 0.001348 -0.011050 -0.001369 1.61562 9.78548 10.33769 0.000709 -0.008243 -0.000483 7.72847 10.35252 11.22768 -0.006228 -0.002323 -0.000489 3.10450 5.99850 15.62165 0.007782 -0.003228 -0.006224 4.68921 19.64990 9.64406 0.017399 0.007914 0.002033 2.81052 3.60112 18.35595 -0.001548 -0.001452 -0.003199 0.56106 22.51844 10.33769 0.000709 -0.008243 -0.000483 5.96617 16.20389 15.51669 -0.004304 -0.013587 0.000222 6.67391 23.08548 11.22768 -0.006228 -0.002323 -0.000489 -0.16638 14.91583 14.48496 0.006256 -0.009586 0.000867 2.04994 18.73146 15.62165 0.007782 -0.003228 -0.006224 5.74377 6.91694 9.64406 0.017399 0.007914 0.002033 1.75596 16.33407 18.35595 -0.001548 -0.001452 -0.003199 4.52558 12.01411 19.95789 -0.003586 -0.011073 -0.001668 7.02073 3.47094 15.51669 -0.004304 -0.013587 0.000222 0.88818 2.18288 14.48496 0.006256 -0.009586 0.000867 3.47102 24.74707 19.95789 -0.003586 -0.011073 -0.001668 ----------------------------------------------------------------------------------- total drift: 0.038849 0.023905 0.049112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.6998719662 eV energy without entropy= -1371.6998719662 energy(sigma->0) = -1371.69987197 d Force = 0.2775792E-02[ 0.242E-02, 0.313E-02] d Energy = 0.2839038E-02-0.632E-04 d Force = 0.8147567E+01[ 0.815E+01, 0.814E+01] d Ewald = 0.8147568E+01-0.109E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002839 1 .order -0.002776 -0.003131 -0.002421 (g-gl).g = 0.716E-02 g.g = 0.856E-02 gl.gl = 0.822E-02 g(Force) = 0.856E-02 g(Stress)= 0.000E+00 ortho = 0.113E-02 gamma = 0.87127 trial = 0.32795 opt step = 0.81011 (harmonic = 1.44719) maximal distance =0.00883792 next E = -1371.701853 (d E = -0.00482) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1695270E-02 (-0.9591182E-01) number of electron 1120.0000080 magnetization augmentation part 70.0677649 magnetization free energy = -0.135083027373E+04 energy without entropy= -0.135083027373E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2012438E-02 (-0.2253486E-02) number of electron 1120.0000080 magnetization augmentation part 70.0680867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9488 0.9488 free energy = -0.135083228617E+04 energy without entropy= -0.135083228617E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1212494E-03 (-0.4974882E-04) number of electron 1120.0000080 magnetization augmentation part 70.0677519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 1.0428 1.6987 free energy = -0.135083216492E+04 energy without entropy= -0.135083216492E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2830673E-04 (-0.3273416E-04) number of electron 1120.0000080 magnetization augmentation part 70.0676475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 2.0452 0.9530 0.9530 free energy = -0.135083213662E+04 energy without entropy= -0.135083213662E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1183769E-05 (-0.5063821E-05) number of electron 1120.0000080 magnetization augmentation part 70.0676475 magnetization free energy = -0.135083213780E+04 energy without entropy= -0.135083213780E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4080 2 -42.7978 3 -43.4080 4 -42.8422 5 -42.9704 6 -42.9628 7 -42.7635 8 -42.7978 9 -42.6000 10 -42.8422 11 -42.9704 12 -43.0170 13 -42.9628 14 -42.7635 15 -42.6000 16 -43.0170 17 -98.0891 18 -98.8865 19 -98.7908 20 -98.1234 21 -98.0891 22 -98.6416 23 -98.8624 24 -98.8865 25 -98.7908 26 -98.1234 27 -98.9195 28 -98.6416 29 -98.8624 30 -98.5874 31 -98.9195 32 -98.5874 33 -77.6985 34 -77.9025 35 -77.9061 36 -77.2412 37 -78.8774 38 -77.6985 39 -78.1953 40 -78.5169 41 -78.3663 42 -78.5216 43 -77.6352 44 -78.4080 45 -78.4513 46 -77.4583 47 -78.5371 48 -78.0872 49 -77.9641 50 -77.9025 51 -78.3658 52 -78.4384 53 -77.9061 54 -78.3211 55 -78.6285 56 -78.4361 57 -78.3743 58 -77.7958 59 -77.2412 60 -77.9660 61 -78.1975 62 -78.6507 63 -78.6707 64 -78.9145 65 -78.5948 66 -78.6419 67 -78.4815 68 -78.0021 69 -78.8774 70 -78.8779 71 -79.2487 72 -78.6231 73 -78.7299 74 -78.8686 75 -78.1853 76 -78.1953 77 -78.5169 78 -78.1902 79 -78.3663 80 -78.5216 81 -77.6352 82 -78.5020 83 -78.4080 84 -78.4513 85 -77.4583 86 -78.4503 87 -78.5371 88 -78.0872 89 -77.9641 90 -78.5564 91 -78.3658 92 -78.4384 93 -78.1838 94 -78.3211 95 -78.6285 96 -78.3125 97 -78.4361 98 -78.3743 99 -77.7958 100 -78.4039 101 -77.9660 102 -78.1975 103 -77.9294 104 -78.6507 105 -78.8878 106 -78.4641 107 -78.5994 108 -78.6707 109 -78.9145 110 -78.5948 111 -78.7370 112 -78.6419 113 -78.4815 114 -78.0021 115 -78.9086 116 -78.8779 117 -79.2487 118 -79.1802 119 -78.6231 120 -78.7299 121 -78.8686 122 -78.6787 123 -78.1853 124 -78.6672 125 -78.1902 126 -78.5020 127 -78.4503 128 -78.5564 129 -78.1838 130 -78.3125 131 -78.4039 132 -77.9294 133 -78.8878 134 -78.4641 135 -78.5994 136 -78.7370 137 -78.9086 138 -79.1802 139 -78.6787 140 -78.6672 141 -42.6208 142 -42.1962 143 -41.9071 144 -42.3324 145 -41.9573 146 -42.1563 147 -41.3941 148 -41.6769 149 -42.4084 150 -42.3635 151 -41.9175 152 -41.9395 153 -41.7482 154 -42.4087 155 -41.8329 156 -41.1971 157 -42.6208 158 -42.1716 159 -42.4765 160 -42.1962 161 -42.1693 162 -42.5814 163 -41.6841 164 -42.1683 165 -42.8263 166 -42.1402 167 -42.1625 168 -41.7835 169 -41.6781 170 -42.2766 171 -41.9071 172 -42.6814 173 -42.3324 174 -42.3456 175 -41.4715 176 -42.7411 177 -42.1598 178 -40.8851 179 -41.9573 180 -42.1563 181 -41.3941 182 -41.7949 183 -41.6769 184 -42.4084 185 -42.3635 186 -42.3061 187 -41.9175 188 -41.9395 189 -41.7482 190 -42.1378 191 -42.4087 192 -41.8329 193 -41.1971 194 -42.3224 195 -42.1716 196 -42.4765 197 -42.6162 198 -42.1693 199 -42.5814 200 -42.7734 201 -41.6841 202 -42.1683 203 -42.8263 204 -42.2050 205 -42.1402 206 -42.1625 207 -41.7835 208 -41.9739 209 -41.6781 210 -42.2274 211 -42.2766 212 -42.2374 213 -42.6814 214 -42.3456 215 -41.4715 216 -42.7411 217 -42.1598 218 -40.8851 219 -41.7949 220 -42.3061 221 -42.1378 222 -42.3224 223 -42.6162 224 -42.7734 225 -42.2050 226 -41.9739 227 -42.2274 228 -42.2374 229 -39.3425 230 -38.6225 231 -38.8384 232 -38.7096 233 -38.7813 234 -39.3425 235 -39.0999 236 -38.6225 237 -38.8221 238 -38.8384 239 -38.7096 240 -38.7813 241 -38.7931 242 -39.0999 243 -38.8221 244 -38.7931 245 -96.6056 246 -96.4355 247 -97.0796 248 -96.7587 249 -96.7011 250 -96.6056 251 -97.4127 252 -96.4355 253 -97.2401 254 -97.0796 255 -96.7587 256 -96.7011 257 -96.1438 258 -97.4127 259 -97.2401 260 -96.1438 E-fermi : -3.4174 XC(G=0): -4.1898 alpha+bet : -3.4415 Fermi energy: -3.4173835690 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0448 2.00000 2 -32.0448 2.00000 3 -31.8179 2.00000 4 -31.8179 2.00000 5 -31.5673 2.00000 6 -31.5673 2.00000 7 -31.5565 2.00000 8 -31.5565 2.00000 9 -31.5259 2.00000 10 -31.5259 2.00000 11 -31.5086 2.00000 12 -31.5086 2.00000 13 -31.4340 2.00000 14 -31.4340 2.00000 15 -31.3441 2.00000 16 -31.3441 2.00000 17 -27.3267 2.00000 18 -27.3267 2.00000 19 -27.2924 2.00000 20 -27.2924 2.00000 21 -27.2552 2.00000 22 -27.2552 2.00000 23 -27.1325 2.00000 24 -27.1325 2.00000 25 -27.0281 2.00000 26 -27.0281 2.00000 27 -26.9625 2.00000 28 -26.9624 2.00000 29 -26.4806 2.00000 30 -26.4806 2.00000 31 -26.4300 2.00000 32 -26.4300 2.00000 33 -23.8837 2.00000 34 -23.8836 2.00000 35 -23.8578 2.00000 36 -23.8577 2.00000 37 -23.7499 2.00000 38 -23.7499 2.00000 39 -23.6790 2.00000 40 -23.6782 2.00000 41 -23.5963 2.00000 42 -23.5955 2.00000 43 -23.5771 2.00000 44 -23.5766 2.00000 45 -23.5029 2.00000 46 -23.5018 2.00000 47 -23.4600 2.00000 48 -23.4594 2.00000 49 -23.4415 2.00000 50 -23.4389 2.00000 51 -23.4317 2.00000 52 -23.4265 2.00000 53 -23.4066 2.00000 54 -23.4043 2.00000 55 -23.3916 2.00000 56 -23.3915 2.00000 57 -23.3199 2.00000 58 -23.3198 2.00000 59 -23.3014 2.00000 60 -23.2993 2.00000 61 -23.2863 2.00000 62 -23.2839 2.00000 63 -23.2578 2.00000 64 -23.2577 2.00000 65 -23.2436 2.00000 66 -23.2432 2.00000 67 -23.1953 2.00000 68 -23.1949 2.00000 69 -23.1456 2.00000 70 -23.1450 2.00000 71 -23.1061 2.00000 72 -23.1054 2.00000 73 -23.0784 2.00000 74 -23.0780 2.00000 75 -23.0726 2.00000 76 -23.0716 2.00000 77 -23.0639 2.00000 78 -23.0632 2.00000 79 -23.0624 2.00000 80 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0.028019 0.000847 6.11044 12.94473 10.67657 0.003654 0.002628 -0.017641 1.64243 11.60515 11.62195 0.005338 0.012801 0.009570 1.33101 11.72487 13.14893 0.002687 -0.004800 -0.007494 7.00999 7.16138 11.25250 -0.002725 -0.009583 -0.011747 0.79515 18.20767 14.11190 0.001570 -0.004379 -0.001520 7.07787 0.43356 20.47032 0.013174 0.033877 -0.000182 7.72898 8.45148 11.83278 -0.003800 -0.009599 -0.002718 0.00474 16.91550 13.63888 0.001005 -0.002809 0.000333 7.54183 1.94200 20.89275 0.011536 -0.004568 0.030509 2.67216 7.80741 16.53534 -0.005218 -0.003168 -0.003379 5.07395 17.61434 8.85325 -0.003620 -0.011296 0.013047 2.53286 5.52710 19.71242 0.017466 -0.017280 -0.026080 1.44939 8.09294 17.45622 0.017057 0.005478 0.015469 6.49820 17.28231 8.32649 0.001977 0.005580 -0.001078 1.36530 5.32887 20.69202 -0.000870 -0.021173 0.000689 8.73200 0.42171 10.62328 -0.002784 0.028019 0.000847 7.50234 10.71800 13.39417 0.000167 -0.009388 0.007155 -0.85558 15.06861 11.24716 0.008099 0.002082 0.009292 7.16499 0.21178 10.67657 0.003654 0.002628 -0.017641 5.97778 10.87910 13.56433 -0.002723 -0.010804 0.006598 0.01651 14.27514 12.33872 -0.018558 0.038203 0.007587 1.06259 8.51791 11.79139 -0.004706 0.002529 -0.015957 6.69563 17.08496 13.83561 0.003939 -0.012186 -0.001239 0.54996 1.13328 21.15818 0.008727 0.018227 -0.004239 1.26781 8.38073 13.32792 -0.008025 -0.013652 0.005112 6.35838 16.97150 12.30691 0.000918 -0.000500 0.005154 0.87302 2.55641 20.59121 0.003689 0.014866 0.005358 2.23963 8.22356 9.09924 0.004420 0.005072 0.004373 2.99062 7.17089 8.19823 -0.009001 0.002310 -0.013731 0.58787 24.33810 11.62195 0.005338 0.012801 0.009570 5.79123 14.27782 13.72223 0.004926 0.028370 0.022962 0.27645 24.45782 13.14893 0.002687 -0.004800 -0.007494 6.26954 12.77828 13.80404 0.011367 -0.003819 -0.012000 5.02093 19.18465 18.42897 0.008296 0.000446 0.002120 -0.02441 21.52600 19.63664 0.000774 0.018259 0.008006 4.75040 20.75524 18.50052 -0.009842 0.007909 -0.007797 0.17770 19.91822 19.96460 0.002890 0.006777 0.001483 5.95543 19.89434 11.25250 -0.002725 -0.009583 -0.011747 1.84971 5.47471 14.11190 0.001570 -0.004379 -0.001520 6.02331 13.16651 20.47032 0.013174 0.033877 -0.000182 0.58091 14.95114 17.72530 -0.002218 -0.005516 0.011558 6.67442 21.18443 11.83278 -0.003800 -0.009599 -0.002718 1.05930 4.18254 13.63888 0.001005 -0.002809 0.000333 6.48727 14.67496 20.89275 0.011536 -0.004568 0.030509 -0.22961 14.31815 16.50582 0.000751 0.004693 -0.004792 1.61760 20.54036 16.53534 -0.005218 -0.003168 -0.003379 6.12851 4.88139 8.85325 -0.003620 -0.011296 0.013047 1.47830 18.26006 19.71242 0.017466 -0.017280 -0.026080 4.80795 10.40656 18.28177 0.004330 -0.005912 -0.001222 0.39483 20.82590 17.45622 0.017057 0.005478 0.015469 7.55276 4.54936 8.32649 0.001977 0.005580 -0.001078 0.31074 18.06183 20.69202 -0.000870 -0.021173 0.000689 6.26714 9.89095 18.45738 -0.005949 -0.005493 0.010484 6.44778 23.45095 13.39417 0.000167 -0.009388 0.007155 0.19898 2.33565 11.24716 0.008099 0.002082 0.009292 -0.51722 11.60963 15.40696 -0.027779 -0.002525 0.007050 4.92322 23.61206 13.56433 -0.002723 -0.010804 0.006598 1.07107 1.54218 12.33872 -0.018558 0.038203 0.007587 0.60293 12.65267 15.04192 0.008613 -0.002786 0.000543 0.00803 21.25087 11.79139 -0.004706 0.002529 -0.015957 7.75019 4.35201 13.83561 0.003939 -0.012186 -0.001239 -0.50460 13.86624 21.15818 0.008727 0.018227 -0.004239 6.56437 14.59287 16.74192 -0.000023 0.009703 0.007428 0.21326 21.11369 13.32792 -0.008025 -0.013652 0.005112 7.41294 4.23855 12.30691 0.000918 -0.000500 0.005154 -0.18153 15.28937 20.59121 0.003689 0.014866 0.005358 6.18193 13.07917 16.97007 0.000342 -0.008481 0.007055 1.18507 20.95651 9.09924 0.004420 0.005072 0.004373 5.04477 17.51756 16.88241 0.007311 -0.009396 -0.009271 1.93606 19.90385 8.19823 -0.009001 0.002310 -0.013731 3.59746 18.03061 17.23718 0.006547 -0.002298 0.007473 6.84579 1.54487 13.72223 0.004926 0.028370 0.022962 7.32410 0.04533 13.80404 0.011367 -0.003819 -0.012000 6.07549 6.45169 18.42897 0.008296 0.000446 0.002120 1.03015 8.79304 19.63664 0.000774 0.018259 0.008006 5.80496 8.02229 18.50052 -0.009842 0.007909 -0.007797 1.23226 7.18526 19.96460 0.002890 0.006777 0.001483 1.63547 2.21819 17.72530 -0.002218 -0.005516 0.011558 0.82495 1.58520 16.50582 0.000751 0.004693 -0.004792 3.75339 23.13952 18.28177 0.004330 -0.005912 -0.001222 5.21258 22.62390 18.45738 -0.005949 -0.005493 0.010484 -1.57178 24.34258 15.40696 -0.027779 -0.002525 0.007050 -0.45163 25.38563 15.04192 0.008613 -0.002786 0.000543 7.61893 1.85992 16.74192 -0.000023 0.009703 0.007428 7.23649 0.34621 16.97007 0.000342 -0.008481 0.007055 6.09933 4.78461 16.88241 0.007311 -0.009396 -0.009271 4.65202 5.29765 17.23718 0.006547 -0.002298 0.007473 8.94429 7.89696 9.17407 -0.023496 0.000212 0.008453 4.74389 9.90399 10.31201 0.004128 -0.004061 0.004125 5.82411 6.66079 14.08156 0.002232 0.003376 0.011695 1.93071 18.95559 11.25417 -0.005557 0.007584 0.009980 5.72775 2.56970 18.87954 0.007238 -0.002202 0.007120 7.88973 20.62991 9.17407 -0.023496 0.000212 0.008453 -0.80772 17.45289 16.67112 -0.006238 0.000112 -0.000565 3.68933 22.63695 10.31201 0.004128 -0.004061 0.004125 2.79085 15.68234 15.32580 0.000858 -0.009943 -0.008305 4.76955 19.39375 14.08156 0.002232 0.003376 0.011695 2.98526 6.22264 11.25417 -0.005557 0.007584 0.009980 4.67319 15.30266 18.87954 0.007238 -0.002202 0.007120 1.79262 12.70586 18.99082 0.001781 -0.009595 -0.001600 0.24683 4.71993 16.67112 -0.006238 0.000112 -0.000565 3.84541 2.94938 15.32580 0.000858 -0.009943 -0.008305 0.73806 25.43881 18.99082 0.001781 -0.009595 -0.001600 1.61489 9.78445 10.33764 0.001555 -0.007009 0.002024 7.72736 10.35159 11.22795 -0.005482 -0.003352 -0.000210 3.10415 5.99837 15.62149 0.007809 -0.003513 -0.006655 4.68947 19.65028 9.64510 0.014770 0.006519 0.000737 2.81059 3.60191 18.35545 -0.001644 -0.003305 -0.003692 0.56033 22.51740 10.33764 0.001555 -0.007009 0.002024 5.96570 16.20277 15.51681 -0.003551 -0.013312 -0.000446 6.67280 23.08454 11.22795 -0.005482 -0.003352 -0.000210 -0.16640 14.91503 14.48575 0.006525 -0.007537 0.000143 2.04959 18.73133 15.62149 0.007809 -0.003513 -0.006655 5.74403 6.91733 9.64510 0.014770 0.006519 0.000737 1.75603 16.33487 18.35545 -0.001644 -0.003305 -0.003692 4.52521 12.01372 19.95937 -0.001133 -0.008062 -0.002287 7.02026 3.46982 15.51681 -0.003551 -0.013312 -0.000446 0.88816 2.18207 14.48575 0.006525 -0.007537 0.000143 3.47065 24.74667 19.95937 -0.001133 -0.008062 -0.002287 ----------------------------------------------------------------------------------- total drift: 0.031814 0.031150 0.042465 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7025275449 eV energy without entropy= -1371.7025275449 energy(sigma->0) = -1371.70252754 d Force = 0.2674291E-02[ 0.179E-02, 0.356E-02] d Energy = 0.2655579E-02 0.187E-04 d Force = 0.1200030E+02[ 0.120E+02, 0.120E+02] d Ewald = 0.1200030E+02-0.171E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5673532E-02 (-0.3835890E+00) number of electron 1120.0000083 magnetization augmentation part 70.0719459 magnetization free energy = -0.135082646308E+04 energy without entropy= -0.135082646308E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.8052074E-02 (-0.9002404E-02) number of electron 1120.0000083 magnetization augmentation part 70.0727986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9464 0.9464 free energy = -0.135083451516E+04 energy without entropy= -0.135083451516E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4854677E-03 (-0.2019579E-03) number of electron 1120.0000083 magnetization augmentation part 70.0719096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 1.0436 1.6943 free energy = -0.135083402969E+04 energy without entropy= -0.135083402969E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1350242E-03 (-0.1332763E-03) number of electron 1120.0000083 magnetization augmentation part 70.0715689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 2.0435 0.9423 0.9423 free energy = -0.135083389467E+04 energy without entropy= -0.135083389467E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.3616442E-06 (-0.2127345E-04) number of electron 1120.0000083 magnetization augmentation part 70.0715782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 2.2753 1.0360 1.0360 0.8406 free energy = -0.135083389503E+04 energy without entropy= -0.135083389503E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4798669E-05 (-0.7517801E-05) number of electron 1120.0000083 magnetization augmentation part 70.0715782 magnetization free energy = -0.135083389983E+04 energy without entropy= -0.135083389983E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4074 2 -42.7996 3 -43.4074 4 -42.8413 5 -42.9625 6 -42.9709 7 -42.7512 8 -42.7996 9 -42.5984 10 -42.8413 11 -42.9625 12 -43.0124 13 -42.9709 14 -42.7512 15 -42.5984 16 -43.0124 17 -98.0820 18 -98.8876 19 -98.7923 20 -98.1236 21 -98.0820 22 -98.6414 23 -98.8632 24 -98.8876 25 -98.7923 26 -98.1236 27 -98.9195 28 -98.6414 29 -98.8632 30 -98.5871 31 -98.9195 32 -98.5871 33 -77.6962 34 -77.9004 35 -77.8909 36 -77.2349 37 -78.8707 38 -77.6962 39 -78.1950 40 -78.5156 41 -78.3661 42 -78.5171 43 -77.6256 44 -78.4030 45 -78.4695 46 -77.4704 47 -78.5431 48 -78.0816 49 -77.9669 50 -77.9004 51 -78.3587 52 -78.4206 53 -77.8909 54 -78.3235 55 -78.6397 56 -78.4384 57 -78.3706 58 -77.7921 59 -77.2349 60 -77.9711 61 -78.2091 62 -78.6393 63 -78.6679 64 -78.9180 65 -78.6023 66 -78.6428 67 -78.4805 68 -78.0103 69 -78.8707 70 -78.8731 71 -79.2359 72 -78.6305 73 -78.7309 74 -78.8648 75 -78.1847 76 -78.1950 77 -78.5156 78 -78.2049 79 -78.3661 80 -78.5171 81 -77.6256 82 -78.4881 83 -78.4030 84 -78.4695 85 -77.4704 86 -78.4478 87 -78.5431 88 -78.0816 89 -77.9669 90 -78.5616 91 -78.3587 92 -78.4206 93 -78.1715 94 -78.3235 95 -78.6397 96 -78.3019 97 -78.4384 98 -78.3706 99 -77.7921 100 -78.4152 101 -77.9711 102 -78.2091 103 -77.9344 104 -78.6393 105 -78.8823 106 -78.4653 107 -78.6046 108 -78.6679 109 -78.9180 110 -78.6023 111 -78.7426 112 -78.6428 113 -78.4805 114 -78.0103 115 -78.9050 116 -78.8731 117 -79.2359 118 -79.1853 119 -78.6305 120 -78.7309 121 -78.8648 122 -78.6784 123 -78.1847 124 -78.6716 125 -78.2049 126 -78.4881 127 -78.4478 128 -78.5616 129 -78.1715 130 -78.3019 131 -78.4152 132 -77.9344 133 -78.8823 134 -78.4653 135 -78.6046 136 -78.7426 137 -78.9050 138 -79.1853 139 -78.6784 140 -78.6716 141 -42.6181 142 -42.1889 143 -41.8905 144 -42.3230 145 -41.9557 146 -42.1567 147 -41.3981 148 -41.6712 149 -42.4172 150 -42.3762 151 -41.9251 152 -41.9471 153 -41.7751 154 -42.4050 155 -41.8262 156 -41.2165 157 -42.6181 158 -42.1733 159 -42.4530 160 -42.1889 161 -42.1603 162 -42.5571 163 -41.6897 164 -42.1763 165 -42.8176 166 -42.1453 167 -42.1578 168 -41.7806 169 -41.6834 170 -42.2792 171 -41.8905 172 -42.6956 173 -42.3230 174 -42.3343 175 -41.4736 176 -42.7517 177 -42.1605 178 -40.8838 179 -41.9557 180 -42.1567 181 -41.3981 182 -41.7991 183 -41.6712 184 -42.4172 185 -42.3762 186 -42.3107 187 -41.9251 188 -41.9471 189 -41.7751 190 -42.1345 191 -42.4050 192 -41.8262 193 -41.2165 194 -42.3112 195 -42.1733 196 -42.4530 197 -42.6333 198 -42.1603 199 -42.5571 200 -42.7771 201 -41.6897 202 -42.1763 203 -42.8176 204 -42.1992 205 -42.1453 206 -42.1578 207 -41.7806 208 -41.9701 209 -41.6834 210 -42.2352 211 -42.2792 212 -42.2398 213 -42.6956 214 -42.3343 215 -41.4736 216 -42.7517 217 -42.1605 218 -40.8838 219 -41.7991 220 -42.3107 221 -42.1345 222 -42.3112 223 -42.6333 224 -42.7771 225 -42.1992 226 -41.9701 227 -42.2352 228 -42.2398 229 -39.3339 230 -38.6196 231 -38.8414 232 -38.7165 233 -38.7864 234 -39.3339 235 -39.1007 236 -38.6196 237 -38.8191 238 -38.8414 239 -38.7165 240 -38.7864 241 -38.7963 242 -39.1007 243 -38.8191 244 -38.7963 245 -96.6030 246 -96.4267 247 -97.0800 248 -96.7576 249 -96.6995 250 -96.6030 251 -97.4112 252 -96.4267 253 -97.2438 254 -97.0800 255 -96.7576 256 -96.6995 257 -96.1463 258 -97.4112 259 -97.2438 260 -96.1463 E-fermi : -3.4164 XC(G=0): -4.1904 alpha+bet : -3.4415 Fermi energy: -3.4164280906 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0365 2.00000 2 -32.0365 2.00000 3 -31.8187 2.00000 4 -31.8187 2.00000 5 -31.5703 2.00000 6 -31.5703 2.00000 7 -31.5537 2.00000 8 -31.5537 2.00000 9 -31.5292 2.00000 10 -31.5292 2.00000 11 -31.5134 2.00000 12 -31.5134 2.00000 13 -31.4408 2.00000 14 -31.4408 2.00000 15 -31.3412 2.00000 16 -31.3412 2.00000 17 -27.3269 2.00000 18 -27.3269 2.00000 19 -27.2951 2.00000 20 -27.2951 2.00000 21 -27.2552 2.00000 22 -27.2552 2.00000 23 -27.1357 2.00000 24 -27.1357 2.00000 25 -27.0283 2.00000 26 -27.0283 2.00000 27 -26.9627 2.00000 28 -26.9627 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0.132E+04 0.309E+00 0.578E+00 -.278E+00 -.199E-02 -.195E-02 0.605E-02 ----------------------------------------------------------------------------------------------- 0.104E+03 -.909E+02 -.368E+02 0.902E-12 -.253E-11 0.523E-11 -.104E+03 0.909E+02 0.364E+02 -.211E-01 -.231E-01 0.431E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.44115 15.11771 10.25147 0.012054 -0.041815 0.013733 -0.37515 6.30922 12.71285 -0.010854 -0.007277 -0.011024 2.49571 2.38476 10.25147 0.012054 -0.041815 0.013733 1.49532 10.13210 15.95995 -0.023459 -0.002907 -0.003757 5.95557 15.32209 9.82919 0.022896 -0.027197 -0.011051 8.38166 7.56996 18.86898 -0.013129 -0.013536 0.014709 3.73175 12.76573 12.81179 -0.011444 0.009084 0.001660 -1.42971 19.04218 12.71285 -0.010854 -0.007277 -0.011024 8.04774 13.97598 18.85753 0.011128 0.004004 0.015130 0.44076 22.86506 15.95995 -0.023459 -0.002907 -0.003757 7.01013 2.58914 9.82919 0.022896 -0.027197 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13.16113 10.62529 0.004697 0.016373 0.010406 6.11040 12.94380 10.67399 0.018089 0.004281 -0.016349 1.64557 11.60505 11.61979 0.002755 0.029510 0.039534 1.33189 11.72494 13.14760 0.004472 -0.004507 -0.017057 7.00961 7.15935 11.25387 -0.005825 -0.007019 -0.018483 0.79637 18.20610 14.11096 -0.002568 -0.007674 -0.002642 7.08059 0.43296 20.47185 0.025233 0.037364 -0.002400 7.72937 8.44959 11.83458 -0.009755 -0.014389 -0.007795 0.00504 16.91412 13.63859 -0.000878 -0.016786 0.005313 7.54279 1.94013 20.89470 0.017210 0.008144 0.034115 2.67096 7.80737 16.53578 0.002129 -0.019434 -0.014340 5.07285 17.61412 8.85396 -0.032804 0.004439 0.024520 2.53422 5.52918 19.71222 0.048347 -0.056300 -0.078529 1.45107 8.09486 17.46078 0.033598 0.015936 0.005214 6.49485 17.28541 8.32637 0.002826 -0.017373 0.000690 1.36680 5.32968 20.69099 -0.041111 -0.063407 0.008008 8.73242 0.42818 10.62529 0.004697 0.016373 0.010406 7.50289 10.71902 13.39579 0.007691 -0.016607 -0.003529 -0.85592 15.07460 11.24556 0.033329 -0.030140 0.022655 7.16495 0.21084 10.67399 0.018089 0.004281 -0.016349 5.97750 10.87669 13.56292 0.000100 -0.007851 0.009929 0.01399 14.28566 12.34516 -0.026517 0.042916 -0.023538 1.06122 8.51660 11.79295 -0.000563 0.006853 -0.018286 6.69629 17.08326 13.83531 0.001370 -0.021572 0.020174 0.55304 1.13359 21.15911 0.019402 0.046502 -0.028727 1.26648 8.37866 13.33003 -0.009904 -0.016194 -0.006012 6.35805 16.97015 12.30700 0.017662 0.013934 0.017830 0.87560 2.55831 20.58969 -0.007651 0.018615 0.017334 2.23844 8.22316 9.09753 0.006142 0.029097 0.008725 2.98741 7.17131 8.19377 -0.002091 0.004494 -0.018167 0.59102 24.33800 11.61979 0.002755 0.029510 0.039534 5.79073 14.27473 13.72437 0.010588 0.091303 0.055012 0.27733 24.45789 13.14760 0.004472 -0.004507 -0.017057 6.27043 12.77610 13.80201 0.000516 0.003370 -0.017869 5.02338 19.18456 18.42829 -0.001080 0.006101 0.004790 -0.02473 21.52760 19.63996 0.006757 0.038749 0.006339 4.75106 20.75547 18.50128 -0.020086 0.012809 -0.012145 0.18007 19.91984 19.96549 -0.013325 0.006871 -0.010733 5.95505 19.89231 11.25387 -0.005825 -0.007019 -0.018483 1.85092 5.47315 14.11096 -0.002568 -0.007674 -0.002642 6.02603 13.16592 20.47185 0.025233 0.037364 -0.002400 0.57964 14.95220 17.72513 0.007198 -0.009297 0.024711 6.67481 21.18255 11.83458 -0.009755 -0.014389 -0.007795 1.05960 4.18117 13.63859 -0.000878 -0.016786 0.005313 6.48823 14.67308 20.89470 0.017210 0.008144 0.034115 -0.22888 14.31819 16.50762 -0.004628 -0.006436 -0.011453 1.61640 20.54033 16.53578 0.002129 -0.019434 -0.014340 6.12741 4.88117 8.85396 -0.032804 0.004439 0.024520 1.47966 18.26213 19.71222 0.048347 -0.056300 -0.078529 4.80717 10.40649 18.28231 0.016170 -0.017991 0.000200 0.39651 20.82782 17.46078 0.033598 0.015936 0.005214 7.54940 4.55246 8.32637 0.002826 -0.017373 0.000690 0.31224 18.06263 20.69099 -0.041111 -0.063407 0.008008 6.26774 9.89143 18.45901 -0.031124 -0.007901 -0.004401 6.44833 23.45198 13.39579 0.007691 -0.016607 -0.003529 0.19864 2.34165 11.24556 0.033329 -0.030140 0.022655 -0.51575 11.61166 15.40360 -0.069935 -0.006901 0.025124 4.92294 23.60964 13.56292 0.000100 -0.007851 0.009929 1.06854 1.55270 12.34516 -0.026517 0.042916 -0.023538 0.60727 12.65172 15.04148 0.006225 0.000796 -0.001174 0.00667 21.24955 11.79295 -0.000563 0.006853 -0.018286 7.75085 4.35030 13.83531 0.001370 -0.021572 0.020174 -0.50152 13.86655 21.15911 0.019402 0.046502 -0.028727 6.56430 14.59111 16.74249 0.004680 0.001673 0.022370 0.21192 21.11162 13.33003 -0.009904 -0.016194 -0.006012 7.41261 4.23719 12.30700 0.017662 0.013934 0.017830 -0.17896 15.29126 20.58969 -0.007651 0.018615 0.017334 6.18172 13.07848 16.97169 0.000510 -0.017240 0.007713 1.18388 20.95611 9.09753 0.006142 0.029097 0.008725 5.04455 17.51728 16.88232 0.023736 -0.019255 -0.018583 1.93285 19.90426 8.19377 -0.002091 0.004494 -0.018167 3.59833 18.02864 17.23809 0.007616 0.000458 0.016814 6.84529 1.54178 13.72437 0.010588 0.091303 0.055012 7.32499 0.04314 13.80201 0.000516 0.003370 -0.017869 6.07794 6.45160 18.42829 -0.001080 0.006101 0.004790 1.02983 8.79464 19.63996 0.006757 0.038749 0.006339 5.80562 8.02252 18.50128 -0.020086 0.012809 -0.012145 1.23463 7.18689 19.96549 -0.013325 0.006871 -0.010733 1.63420 2.21925 17.72513 0.007198 -0.009297 0.024711 0.82568 1.58524 16.50762 -0.004628 -0.006436 -0.011453 3.75261 23.13945 18.28231 0.016170 -0.017991 0.000200 5.21318 22.62438 18.45901 -0.031124 -0.007901 -0.004401 -1.57031 24.34461 15.40360 -0.069935 -0.006901 0.025124 -0.44729 25.38467 15.04148 0.006225 0.000796 -0.001174 7.61886 1.85816 16.74249 0.004680 0.001673 0.022370 7.23628 0.34553 16.97169 0.000510 -0.017240 0.007713 6.09911 4.78433 16.88232 0.023736 -0.019255 -0.018583 4.65289 5.29569 17.23809 0.007616 0.000458 0.016814 8.94205 7.89504 9.17547 -0.024913 0.003787 0.005973 4.74212 9.90283 10.31153 0.005966 -0.000364 0.004160 5.82360 6.66011 14.08272 0.003371 0.003639 0.010690 1.92982 18.95674 11.25374 -0.005439 0.008454 0.006839 5.72875 2.56956 18.88153 0.004771 -0.004156 0.003813 7.88749 20.62800 9.17547 -0.024913 0.003787 0.005973 -0.80907 17.45390 16.67117 -0.004438 -0.002102 -0.001287 3.68757 22.63579 10.31153 0.005966 -0.000364 0.004160 2.79101 15.68228 15.32453 0.000724 -0.012313 -0.008308 4.76904 19.39306 14.08272 0.003371 0.003639 0.010690 2.98438 6.22379 11.25374 -0.005439 0.008454 0.006839 4.67419 15.30252 18.88153 0.004771 -0.004156 0.003813 1.79291 12.70494 18.99149 0.001655 -0.007375 -0.002177 0.24549 4.72095 16.67117 -0.004438 -0.002102 -0.001287 3.84557 2.94932 15.32453 0.000724 -0.012313 -0.008308 0.73835 25.43789 18.99149 0.001655 -0.007375 -0.002177 1.61343 9.78238 10.33755 0.001041 -0.007316 0.006510 7.72514 10.34972 11.22849 -0.004329 -0.005847 -0.000206 3.10346 5.99811 15.62115 0.009310 -0.003285 -0.007603 4.68999 19.65105 9.64719 0.011615 0.002602 -0.001132 2.81073 3.60350 18.35446 -0.002320 -0.007601 -0.005091 0.55887 22.51533 10.33755 0.001041 -0.007316 0.006510 5.96476 16.20053 15.51704 -0.001523 -0.011256 -0.000968 6.67058 23.08267 11.22849 -0.004329 -0.005847 -0.000206 -0.16642 14.91342 14.48734 0.006383 -0.003226 0.000823 2.04890 18.73107 15.62115 0.009310 -0.003285 -0.007603 5.74455 6.91810 9.64719 0.011615 0.002602 -0.001132 1.75617 16.33646 18.35446 -0.002320 -0.007601 -0.005091 4.52448 12.01292 19.96232 0.003667 -0.001602 -0.003237 7.01932 3.46758 15.51704 -0.001523 -0.011256 -0.000968 0.88814 2.18046 14.48734 0.006383 -0.003226 0.000823 3.46992 24.74588 19.96232 0.003667 -0.001602 -0.003237 ----------------------------------------------------------------------------------- total drift: 0.019273 0.042246 0.042797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7024516642 eV energy without entropy= -1371.7024516642 energy(sigma->0) = -1371.70245166 d Force =-0.7924825E-04[-0.374E-02, 0.358E-02] d Energy =-0.7588067E-04-0.337E-05 d Force = 0.2407869E+02[ 0.241E+02, 0.240E+02] d Ewald = 0.2407870E+02-0.114E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1927513E-02 (-0.9999665E-01) number of electron 1120.0000081 magnetization augmentation part 70.0696403 magnetization free energy = -0.135083196751E+04 energy without entropy= -0.135083196751E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2086726E-02 (-0.2333167E-02) number of electron 1120.0000081 magnetization augmentation part 70.0694774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9310 0.9310 free energy = -0.135083405424E+04 energy without entropy= -0.135083405424E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1268471E-03 (-0.5170793E-04) number of electron 1120.0000081 magnetization augmentation part 70.0695561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 1.0603 1.6435 free energy = -0.135083392739E+04 energy without entropy= -0.135083392739E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2501963E-04 (-0.3472047E-04) number of electron 1120.0000081 magnetization augmentation part 70.0695648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 2.0143 0.9551 0.9551 free energy = -0.135083390237E+04 energy without entropy= -0.135083390237E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2960878E-05 (-0.5063052E-05) number of electron 1120.0000081 magnetization augmentation part 70.0695648 magnetization free energy = -0.135083390534E+04 energy without entropy= -0.135083390534E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4067 2 -42.7991 3 -43.4067 4 -42.8419 5 -42.9647 6 -42.9682 7 -42.7552 8 -42.7991 9 -42.5997 10 -42.8419 11 -42.9647 12 -43.0141 13 -42.9682 14 -42.7552 15 -42.5997 16 -43.0141 17 -98.0837 18 -98.8871 19 -98.7911 20 -98.1247 21 -98.0837 22 -98.6412 23 -98.8627 24 -98.8871 25 -98.7911 26 -98.1247 27 -98.9202 28 -98.6412 29 -98.8627 30 -98.5865 31 -98.9202 32 -98.5865 33 -77.6951 34 -77.8994 35 -77.8967 36 -77.2359 37 -78.8721 38 -77.6951 39 -78.1950 40 -78.5163 41 -78.3664 42 -78.5187 43 -77.6318 44 -78.4058 45 -78.4595 46 -77.4652 47 -78.5400 48 -78.0841 49 -77.9663 50 -77.8994 51 -78.3616 52 -78.4293 53 -77.8967 54 -78.3218 55 -78.6337 56 -78.4375 57 -78.3720 58 -77.7951 59 -77.2359 60 -77.9679 61 -78.2030 62 -78.6433 63 -78.6690 64 -78.9168 65 -78.6000 66 -78.6429 67 -78.4802 68 -78.0077 69 -78.8721 70 -78.8741 71 -79.2406 72 -78.6267 73 -78.7304 74 -78.8676 75 -78.1844 76 -78.1950 77 -78.5163 78 -78.1967 79 -78.3664 80 -78.5187 81 -77.6318 82 -78.4956 83 -78.4058 84 -78.4595 85 -77.4652 86 -78.4499 87 -78.5400 88 -78.0841 89 -77.9663 90 -78.5596 91 -78.3616 92 -78.4293 93 -78.1776 94 -78.3218 95 -78.6337 96 -78.3066 97 -78.4375 98 -78.3720 99 -77.7951 100 -78.4101 101 -77.9679 102 -78.2030 103 -77.9315 104 -78.6433 105 -78.8837 106 -78.4655 107 -78.6034 108 -78.6690 109 -78.9168 110 -78.6000 111 -78.7404 112 -78.6430 113 -78.4802 114 -78.0077 115 -78.9070 116 -78.8741 117 -79.2406 118 -79.1826 119 -78.6267 120 -78.7304 121 -78.8676 122 -78.6791 123 -78.1844 124 -78.6701 125 -78.1967 126 -78.4956 127 -78.4499 128 -78.5596 129 -78.1776 130 -78.3066 131 -78.4101 132 -77.9315 133 -78.8837 134 -78.4655 135 -78.6034 136 -78.7404 137 -78.9070 138 -79.1826 139 -78.6791 140 -78.6701 141 -42.6169 142 -42.1901 143 -41.8967 144 -42.3253 145 -41.9558 146 -42.1574 147 -41.3973 148 -41.6724 149 -42.4138 150 -42.3713 151 -41.9218 152 -41.9422 153 -41.7631 154 -42.4077 155 -41.8281 156 -41.2079 157 -42.6169 158 -42.1702 159 -42.4639 160 -42.1901 161 -42.1633 162 -42.5687 163 -41.6864 164 -42.1727 165 -42.8225 166 -42.1429 167 -42.1606 168 -41.7831 169 -41.6799 170 -42.2775 171 -41.8967 172 -42.6865 173 -42.3253 174 -42.3382 175 -41.4732 176 -42.7486 177 -42.1608 178 -40.8863 179 -41.9558 180 -42.1574 181 -41.3973 182 -41.7976 183 -41.6724 184 -42.4138 185 -42.3713 186 -42.3085 187 -41.9218 188 -41.9422 189 -41.7631 190 -42.1367 191 -42.4077 192 -41.8281 193 -41.2079 194 -42.3174 195 -42.1702 196 -42.4639 197 -42.6241 198 -42.1633 199 -42.5687 200 -42.7751 201 -41.6864 202 -42.1727 203 -42.8225 204 -42.2019 205 -42.1429 206 -42.1606 207 -41.7831 208 -41.9719 209 -41.6799 210 -42.2320 211 -42.2775 212 -42.2392 213 -42.6865 214 -42.3382 215 -41.4732 216 -42.7486 217 -42.1608 218 -40.8863 219 -41.7976 220 -42.3085 221 -42.1367 222 -42.3174 223 -42.6241 224 -42.7751 225 -42.2019 226 -41.9719 227 -42.2320 228 -42.2392 229 -39.3359 230 -38.6193 231 -38.8404 232 -38.7143 233 -38.7850 234 -39.3359 235 -39.1007 236 -38.6193 237 -38.8205 238 -38.8404 239 -38.7143 240 -38.7850 241 -38.7959 242 -39.1007 243 -38.8205 244 -38.7959 245 -96.6027 246 -96.4290 247 -97.0804 248 -96.7575 249 -96.7011 250 -96.6027 251 -97.4122 252 -96.4290 253 -97.2416 254 -97.0804 255 -96.7575 256 -96.7011 257 -96.1463 258 -97.4122 259 -97.2416 260 -96.1463 E-fermi : -3.4117 XC(G=0): -4.1896 alpha+bet : -3.4415 Fermi energy: -3.4116984510 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0384 2.00000 2 -32.0384 2.00000 3 -31.8187 2.00000 4 -31.8187 2.00000 5 -31.5693 2.00000 6 -31.5693 2.00000 7 -31.5550 2.00000 8 -31.5550 2.00000 9 -31.5287 2.00000 10 -31.5287 2.00000 11 -31.5122 2.00000 12 -31.5122 2.00000 13 -31.4387 2.00000 14 -31.4387 2.00000 15 -31.3409 2.00000 16 -31.3409 2.00000 17 -27.3273 2.00000 18 -27.3273 2.00000 19 -27.2936 2.00000 20 -27.2936 2.00000 21 -27.2555 2.00000 22 -27.2555 2.00000 23 -27.1336 2.00000 24 -27.1336 2.00000 25 -27.0277 2.00000 26 -27.0277 2.00000 27 -26.9621 2.00000 28 -26.9621 2.00000 29 -26.4824 2.00000 30 -26.4824 2.00000 31 -26.4263 2.00000 32 -26.4263 2.00000 33 -23.8750 2.00000 34 -23.8749 2.00000 35 -23.8594 2.00000 36 -23.8593 2.00000 37 -23.7476 2.00000 38 -23.7476 2.00000 39 -23.6774 2.00000 40 -23.6766 2.00000 41 -23.5947 2.00000 42 -23.5938 2.00000 43 -23.5792 2.00000 44 -23.5788 2.00000 45 -23.4982 2.00000 46 -23.4969 2.00000 47 -23.4607 2.00000 48 -23.4599 2.00000 49 -23.4429 2.00000 50 -23.4402 2.00000 51 -23.4333 2.00000 52 -23.4281 2.00000 53 -23.4076 2.00000 54 -23.4052 2.00000 55 -23.3900 2.00000 56 -23.3899 2.00000 57 -23.3220 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17.61423 8.85360 -0.017664 -0.003864 0.018496 2.53352 5.52812 19.71232 0.032341 -0.036203 -0.051780 1.45021 8.09388 17.45846 0.025112 0.010579 0.010383 6.49656 17.28383 8.32643 0.002306 -0.005614 -0.000308 1.36604 5.32927 20.69152 -0.020511 -0.041876 0.004036 8.73220 0.42487 10.62426 0.000909 0.022281 0.005419 7.50261 10.71850 13.39496 0.004105 -0.013022 0.001324 -0.85574 15.07154 11.24638 0.020095 -0.013485 0.015806 7.16498 0.21132 10.67531 0.010815 0.003444 -0.017284 5.97764 10.87792 13.56364 -0.001180 -0.009281 0.008069 0.01528 14.28029 12.34187 -0.022415 0.040379 -0.007364 1.06192 8.51727 11.79215 -0.002733 0.005003 -0.017647 6.69596 17.08413 13.83546 0.002649 -0.017054 0.009445 0.55147 1.13343 21.15863 0.014099 0.032080 -0.015968 1.26716 8.37972 13.32895 -0.009057 -0.015008 -0.000468 6.35822 16.97084 12.30695 0.009019 0.006201 0.011039 0.87428 2.55734 20.59047 -0.001798 0.016474 0.011117 2.23905 8.22336 9.09840 0.005065 0.017074 0.006439 2.98905 7.17109 8.19605 -0.005772 0.003591 -0.016312 0.58941 24.33805 11.62090 0.004100 0.021341 0.024326 5.79099 14.27631 13.72328 0.007661 0.058759 0.038641 0.27688 24.45786 13.14828 0.003501 -0.004675 -0.012288 6.26998 12.77721 13.80305 0.006096 -0.000502 -0.015048 5.02213 19.18460 18.42864 0.003906 0.003381 0.003395 -0.02457 21.52678 19.63826 0.004158 0.028934 0.007154 4.75072 20.75536 18.50089 -0.014798 0.010454 -0.009962 0.17886 19.91901 19.96504 -0.004695 0.006567 -0.004558 5.95524 19.89334 11.25317 -0.003837 -0.008194 -0.014821 1.85030 5.47395 14.11144 -0.000232 -0.005951 -0.001813 6.02464 13.16622 20.47107 0.019257 0.035645 -0.001291 0.58029 14.95166 17.72522 0.002175 -0.007621 0.017902 6.67461 21.18351 11.83366 -0.006681 -0.010980 -0.005368 1.05945 4.18187 13.63874 0.000095 -0.010125 0.002805 6.48774 14.67404 20.89370 0.014614 0.001391 0.032157 -0.22925 14.31817 16.50670 -0.001911 -0.000746 -0.007919 1.61702 20.54035 16.53555 -0.001647 -0.011004 -0.008782 6.12797 4.88128 8.85360 -0.017664 -0.003864 0.018496 1.47897 18.26107 19.71232 0.032341 -0.036203 -0.051780 4.80757 10.40653 18.28203 0.009922 -0.011720 -0.000525 0.39565 20.82684 17.45846 0.025112 0.010579 0.010383 7.55112 4.55087 8.32643 0.002306 -0.005614 -0.000308 0.31148 18.06222 20.69152 -0.020511 -0.041876 0.004036 6.26744 9.89118 18.45817 -0.018268 -0.006526 0.003414 6.44805 23.45145 13.39496 0.004105 -0.013022 0.001324 0.19881 2.33859 11.24638 0.020095 -0.013485 0.015806 -0.51650 11.61062 15.40532 -0.048087 -0.004623 0.015330 4.92308 23.61088 13.56364 -0.001180 -0.009281 0.008069 1.06983 1.54733 12.34187 -0.022415 0.040379 -0.007364 0.60505 12.65220 15.04170 0.007600 -0.001463 -0.000516 0.00736 21.25022 11.79215 -0.002733 0.005003 -0.017647 7.75051 4.35117 13.83546 0.002649 -0.017054 0.009445 -0.50309 13.86639 21.15863 0.014099 0.032080 -0.015968 6.56434 14.59201 16.74220 0.002325 0.005641 0.014828 0.21260 21.11267 13.32895 -0.009057 -0.015008 -0.000468 7.41278 4.23789 12.30695 0.009019 0.006201 0.011039 -0.18028 15.29029 20.59047 -0.001798 0.016474 0.011117 6.18183 13.07883 16.97086 0.000505 -0.012734 0.007271 1.18449 20.95632 9.09840 0.005065 0.017074 0.006439 5.04466 17.51742 16.88237 0.015442 -0.014330 -0.013862 1.93449 19.90405 8.19605 -0.005772 0.003591 -0.016312 3.59789 18.02965 17.23763 0.007050 -0.000950 0.012007 6.84555 1.54335 13.72328 0.007661 0.058759 0.038641 7.32454 0.04426 13.80305 0.006096 -0.000502 -0.015048 6.07669 6.45165 18.42864 0.003906 0.003381 0.003395 1.02999 8.79383 19.63826 0.004158 0.028934 0.007154 5.80528 8.02240 18.50089 -0.014798 0.010454 -0.009962 1.23342 7.18606 19.96504 -0.004695 0.006567 -0.004558 1.63485 2.21871 17.72522 0.002175 -0.007621 0.017902 0.82531 1.58522 16.50670 -0.001911 -0.000746 -0.007919 3.75301 23.13948 18.28203 0.009922 -0.011720 -0.000525 5.21288 22.62414 18.45817 -0.018268 -0.006526 0.003414 -1.57106 24.34358 15.40532 -0.048087 -0.004623 0.015330 -0.44951 25.38516 15.04170 0.007600 -0.001463 -0.000516 7.61890 1.85906 16.74220 0.002325 0.005641 0.014828 7.23639 0.34588 16.97086 0.000505 -0.012734 0.007271 6.09922 4.78447 16.88237 0.015442 -0.014330 -0.013862 4.65244 5.29669 17.23763 0.007050 -0.000950 0.012007 8.94319 7.89602 9.17475 -0.024694 0.001809 0.007308 4.74303 9.90342 10.31178 0.005423 -0.001599 0.003916 5.82386 6.66046 14.08213 0.002833 0.003499 0.011356 1.93027 18.95615 11.25396 -0.005848 0.008361 0.007579 5.72823 2.56963 18.88052 0.006219 -0.003520 0.005179 7.88864 20.62898 9.17475 -0.024694 0.001809 0.007308 -0.80838 17.45338 16.67114 -0.005808 -0.000434 -0.001423 3.68847 22.63638 10.31178 0.005423 -0.001599 0.003916 2.79093 15.68231 15.32518 0.000681 -0.011376 -0.008639 4.76930 19.39341 14.08213 0.002833 0.003499 0.011356 2.98483 6.22320 11.25396 -0.005848 0.008361 0.007579 4.67368 15.30259 18.88052 0.006219 -0.003520 0.005179 1.79276 12.70541 18.99115 0.002222 -0.008793 -0.001789 0.24618 4.72043 16.67114 -0.005808 -0.000434 -0.001423 3.84549 2.94935 15.32518 0.000681 -0.011376 -0.008639 0.73820 25.43836 18.99115 0.002222 -0.008793 -0.001789 1.61418 9.78344 10.33760 0.001453 -0.007364 0.004322 7.72627 10.35067 11.22821 -0.005290 -0.004672 0.000345 3.10381 5.99825 15.62132 0.008369 -0.003255 -0.007094 4.68973 19.65066 9.64613 0.012347 0.003754 -0.000061 2.81066 3.60269 18.35497 -0.001631 -0.005795 -0.004195 0.55962 22.51639 10.33760 0.001453 -0.007364 0.004322 5.96524 16.20167 15.51692 -0.002482 -0.011765 -0.000190 6.67171 23.08363 11.22821 -0.005290 -0.004672 0.000345 -0.16641 14.91424 14.48653 0.006205 -0.004884 0.000822 2.04926 18.73120 15.62132 0.008369 -0.003255 -0.007094 5.74428 6.91770 9.64613 0.012347 0.003754 -0.000061 1.75610 16.33565 18.35497 -0.001631 -0.005795 -0.004195 4.52485 12.01333 19.96081 0.001457 -0.004340 -0.002408 7.01980 3.46872 15.51692 -0.002482 -0.011765 -0.000190 0.88815 2.18129 14.48653 0.006205 -0.004884 0.000822 3.47029 24.74628 19.96081 0.001457 -0.004340 -0.002408 ----------------------------------------------------------------------------------- total drift: 0.023912 0.034930 0.042082 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7034014884 eV energy without entropy= -1371.7034014884 energy(sigma->0) = -1371.70340149 d Force = 0.9646469E-03[ 0.204E-04, 0.191E-02] d Energy = 0.9498242E-03 0.148E-04 d Force =-0.1231321E+02[-0.123E+02,-0.123E+02] d Ewald =-0.1231321E+02-0.180E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.1354983E-02 (-0.1651092E-01) number of electron 1120.0000082 magnetization augmentation part 70.0700454 magnetization free energy = -0.135083525736E+04 energy without entropy= -0.135083525736E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3487797E-03 (-0.3876410E-03) number of electron 1120.0000082 magnetization augmentation part 70.0699926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9271 0.9271 free energy = -0.135083560614E+04 energy without entropy= -0.135083560614E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1837629E-04 (-0.7919448E-05) number of electron 1120.0000082 magnetization augmentation part 70.0700077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3364 1.1264 1.5464 free energy = -0.135083558776E+04 energy without entropy= -0.135083558776E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3691748E-05 (-0.4942516E-05) number of electron 1120.0000082 magnetization augmentation part 70.0700077 magnetization free energy = -0.135083558407E+04 energy without entropy= -0.135083558407E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4074 2 -42.7991 3 -43.4074 4 -42.8411 5 -42.9635 6 -42.9677 7 -42.7564 8 -42.7991 9 -42.5993 10 -42.8411 11 -42.9635 12 -43.0154 13 -42.9677 14 -42.7564 15 -42.5993 16 -43.0154 17 -98.0836 18 -98.8873 19 -98.7912 20 -98.1242 21 -98.0836 22 -98.6411 23 -98.8631 24 -98.8873 25 -98.7912 26 -98.1242 27 -98.9198 28 -98.6411 29 -98.8631 30 -98.5871 31 -98.9198 32 -98.5871 33 -77.6951 34 -77.8989 35 -77.8974 36 -77.2367 37 -78.8714 38 -77.6951 39 -78.1953 40 -78.5158 41 -78.3673 42 -78.5179 43 -77.6331 44 -78.4069 45 -78.4592 46 -77.4644 47 -78.5396 48 -78.0845 49 -77.9653 50 -77.8989 51 -78.3635 52 -78.4325 53 -77.8974 54 -78.3215 55 -78.6341 56 -78.4364 57 -78.3738 58 -77.7946 59 -77.2367 60 -77.9671 61 -78.2016 62 -78.6437 63 -78.6679 64 -78.9172 65 -78.5999 66 -78.6420 67 -78.4805 68 -78.0078 69 -78.8714 70 -78.8753 71 -79.2414 72 -78.6272 73 -78.7309 74 -78.8671 75 -78.1842 76 -78.1953 77 -78.5158 78 -78.1965 79 -78.3673 80 -78.5179 81 -77.6331 82 -78.4968 83 -78.4069 84 -78.4592 85 -77.4644 86 -78.4496 87 -78.5396 88 -78.0845 89 -77.9653 90 -78.5596 91 -78.3635 92 -78.4325 93 -78.1792 94 -78.3215 95 -78.6341 96 -78.3083 97 -78.4364 98 -78.3738 99 -77.7946 100 -78.4083 101 -77.9671 102 -78.2016 103 -77.9302 104 -78.6437 105 -78.8844 106 -78.4647 107 -78.6032 108 -78.6679 109 -78.9172 110 -78.5999 111 -78.7407 112 -78.6420 113 -78.4805 114 -78.0078 115 -78.9074 116 -78.8753 117 -79.2414 118 -79.1834 119 -78.6272 120 -78.7309 121 -78.8671 122 -78.6787 123 -78.1842 124 -78.6700 125 -78.1965 126 -78.4968 127 -78.4496 128 -78.5596 129 -78.1792 130 -78.3083 131 -78.4083 132 -77.9302 133 -78.8844 134 -78.4647 135 -78.6032 136 -78.7407 137 -78.9074 138 -79.1834 139 -78.6787 140 -78.6700 141 -42.6160 142 -42.1906 143 -41.8983 144 -42.3259 145 -41.9543 146 -42.1574 147 -41.4004 148 -41.6726 149 -42.4145 150 -42.3713 151 -41.9209 152 -41.9440 153 -41.7610 154 -42.4075 155 -41.8291 156 -41.2083 157 -42.6160 158 -42.1712 159 -42.4629 160 -42.1906 161 -42.1651 162 -42.5669 163 -41.6861 164 -42.1729 165 -42.8231 166 -42.1439 167 -42.1609 168 -41.7814 169 -41.6794 170 -42.2778 171 -41.8983 172 -42.6846 173 -42.3259 174 -42.3392 175 -41.4730 176 -42.7470 177 -42.1586 178 -40.8851 179 -41.9543 180 -42.1574 181 -41.4004 182 -41.7988 183 -41.6726 184 -42.4145 185 -42.3713 186 -42.3095 187 -41.9209 188 -41.9440 189 -41.7610 190 -42.1367 191 -42.4075 192 -41.8291 193 -41.2083 194 -42.3163 195 -42.1712 196 -42.4629 197 -42.6242 198 -42.1651 199 -42.5669 200 -42.7768 201 -41.6861 202 -42.1729 203 -42.8231 204 -42.2017 205 -42.1439 206 -42.1609 207 -41.7814 208 -41.9724 209 -41.6794 210 -42.2312 211 -42.2778 212 -42.2400 213 -42.6846 214 -42.3392 215 -41.4730 216 -42.7470 217 -42.1586 218 -40.8851 219 -41.7988 220 -42.3095 221 -42.1367 222 -42.3163 223 -42.6242 224 -42.7768 225 -42.2017 226 -41.9724 227 -42.2312 228 -42.2400 229 -39.3359 230 -38.6197 231 -38.8403 232 -38.7144 233 -38.7846 234 -39.3359 235 -39.1005 236 -38.6197 237 -38.8204 238 -38.8403 239 -38.7144 240 -38.7846 241 -38.7950 242 -39.1005 243 -38.8204 244 -38.7950 245 -96.6034 246 -96.4288 247 -97.0798 248 -96.7579 249 -96.7006 250 -96.6034 251 -97.4124 252 -96.4288 253 -97.2431 254 -97.0798 255 -96.7579 256 -96.7006 257 -96.1450 258 -97.4124 259 -97.2431 260 -96.1450 E-fermi : -3.4096 XC(G=0): -4.1895 alpha+bet : -3.4415 Fermi energy: -3.4096333485 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0384 2.00000 2 -32.0384 2.00000 3 -31.8185 2.00000 4 -31.8185 2.00000 5 -31.5692 2.00000 6 -31.5692 2.00000 7 -31.5549 2.00000 8 -31.5549 2.00000 9 -31.5279 2.00000 10 -31.5279 2.00000 11 -31.5118 2.00000 12 -31.5118 2.00000 13 -31.4387 2.00000 14 -31.4387 2.00000 15 -31.3413 2.00000 16 -31.3413 2.00000 17 -27.3273 2.00000 18 -27.3273 2.00000 19 -27.2940 2.00000 20 -27.2940 2.00000 21 -27.2556 2.00000 22 -27.2556 2.00000 23 -27.1346 2.00000 24 -27.1346 2.00000 25 -27.0285 2.00000 26 -27.0285 2.00000 27 -26.9628 2.00000 28 -26.9628 2.00000 29 -26.4825 2.00000 30 -26.4825 2.00000 31 -26.4273 2.00000 32 -26.4273 2.00000 33 -23.8750 2.00000 34 -23.8749 2.00000 35 -23.8599 2.00000 36 -23.8598 2.00000 37 -23.7486 2.00000 38 -23.7485 2.00000 39 -23.6771 2.00000 40 -23.6763 2.00000 41 -23.5939 2.00000 42 -23.5931 2.00000 43 -23.5795 2.00000 44 -23.5791 2.00000 45 -23.4979 2.00000 46 -23.4966 2.00000 47 -23.4609 2.00000 48 -23.4601 2.00000 49 -23.4428 2.00000 50 -23.4401 2.00000 51 -23.4335 2.00000 52 -23.4282 2.00000 53 -23.4073 2.00000 54 -23.4049 2.00000 55 -23.3903 2.00000 56 -23.3902 2.00000 57 -23.3229 2.00000 58 -23.3228 2.00000 59 -23.3015 2.00000 60 -23.3002 2.00000 61 -23.2785 2.00000 62 -23.2770 2.00000 63 -23.2594 2.00000 64 -23.2593 2.00000 65 -23.2469 2.00000 66 -23.2465 2.00000 67 -23.1944 2.00000 68 -23.1940 2.00000 69 -23.1509 2.00000 70 -23.1501 2.00000 71 -23.1076 2.00000 72 -23.1071 2.00000 73 -23.0783 2.00000 74 -23.0781 2.00000 75 -23.0714 2.00000 76 -23.0703 2.00000 77 -23.0678 2.00000 78 -23.0670 2.00000 79 -23.0657 2.00000 80 -23.0649 2.00000 81 -23.0480 2.00000 82 -23.0475 2.00000 83 -23.0215 2.00000 84 -23.0213 2.00000 85 -23.0088 2.00000 86 -23.0086 2.00000 87 -22.9979 2.00000 88 -22.9973 2.00000 89 -22.9802 2.00000 90 -22.9799 2.00000 91 -22.9062 2.00000 92 -22.9061 2.00000 93 -22.8920 2.00000 94 -22.8920 2.00000 95 -22.8522 2.00000 96 -22.8522 2.00000 97 -22.8456 2.00000 98 -22.8455 2.00000 99 -22.8146 2.00000 100 -22.8144 2.00000 101 -22.7937 2.00000 102 -22.7934 2.00000 103 -22.7786 2.00000 104 -22.7786 2.00000 105 -22.7425 2.00000 106 -22.7425 2.00000 107 -22.7293 2.00000 108 -22.7293 2.00000 109 -22.6671 2.00000 110 -22.6671 2.00000 111 -22.5904 2.00000 112 -22.5902 2.00000 113 -22.4151 2.00000 114 -22.4150 2.00000 115 -22.3347 2.00000 116 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0.002908 -0.009065 -0.000626 1.36626 5.32927 20.69133 -0.020962 -0.041149 0.003169 8.73229 0.42626 10.62469 -0.003105 0.022342 0.005200 7.50273 10.71866 13.39530 0.002013 -0.013025 0.002324 -0.85574 15.07270 11.24611 0.019487 -0.015150 0.017018 7.16501 0.21115 10.67472 0.009970 0.001535 -0.015632 5.97758 10.87740 13.56338 -0.002837 -0.008873 0.006930 0.01468 14.28256 12.34314 -0.023693 0.040269 -0.009102 1.06164 8.51702 11.79240 -0.002111 0.003463 -0.014718 6.69610 17.08372 13.83544 0.002721 -0.016596 0.009187 0.55214 1.13362 21.15876 0.012070 0.032333 -0.013912 1.26686 8.37925 13.32938 -0.008136 -0.014176 -0.001115 6.35819 16.97059 12.30701 0.008658 0.006054 0.009703 0.87480 2.55778 20.59020 -0.002609 0.009268 0.011656 2.23883 8.22335 9.09808 0.005033 0.015973 0.005600 2.98838 7.17119 8.19509 -0.004885 0.003703 -0.016512 0.59006 24.33811 11.62055 0.002478 0.019145 0.023220 5.79092 14.27591 13.72385 0.006593 0.049767 0.034037 0.27707 24.45785 13.14796 0.003089 -0.005191 -0.013348 6.27018 12.77677 13.80258 0.006854 -0.002815 -0.013638 5.02264 19.18460 18.42852 0.002011 0.003567 0.003941 -0.02462 21.52721 19.63896 0.000931 0.024600 0.007022 4.75080 20.75544 18.50101 -0.012252 0.006169 -0.008113 0.17932 19.91936 19.96520 -0.007129 0.005247 -0.006185 5.95515 19.89290 11.25339 -0.001775 -0.006554 -0.012924 1.85055 5.47361 14.11125 -0.000092 -0.005814 -0.001119 6.02526 13.16623 20.47138 0.014149 0.030112 -0.001753 0.58004 14.95185 17.72525 0.005421 -0.006497 0.019960 6.67467 21.18309 11.83400 -0.007455 -0.011094 -0.006104 1.05951 4.18156 13.63869 0.000073 -0.010013 0.003245 6.48799 14.67367 20.89422 0.015816 0.001526 0.031240 -0.22911 14.31818 16.50704 -0.002540 -0.002260 -0.009483 1.61677 20.54030 16.53561 -0.002964 -0.009877 -0.007915 6.12768 4.88122 8.85381 -0.021673 -0.001893 0.019889 1.47936 18.26136 19.71209 0.027832 -0.032739 -0.046401 4.80745 10.40647 18.28214 0.010112 -0.012150 0.000643 0.39608 20.82726 17.45941 0.023002 0.009585 0.011229 7.55045 4.55148 8.32641 0.002908 -0.009065 -0.000626 0.31170 18.06223 20.69133 -0.020962 -0.041149 0.003169 6.26749 9.89126 18.45852 -0.020212 -0.006495 0.002480 6.44818 23.45161 13.39530 0.002013 -0.013025 0.002324 0.19882 2.33974 11.24611 0.019487 -0.015150 0.017018 -0.51639 11.61101 15.40470 -0.041450 -0.004228 0.013129 4.92302 23.61035 13.56338 -0.002837 -0.008873 0.006930 1.06924 1.54960 12.34314 -0.023693 0.040269 -0.009102 0.60595 12.65201 15.04161 0.007639 0.001991 -0.000435 0.00708 21.24998 11.79240 -0.002111 0.003463 -0.014718 7.75066 4.35077 13.83544 0.002721 -0.016596 0.009187 -0.50242 13.86657 21.15876 0.012070 0.032333 -0.013912 6.56433 14.59168 16.74237 0.002487 0.005027 0.015897 0.21230 21.11220 13.32938 -0.008136 -0.014176 -0.001115 7.41274 4.23764 12.30701 0.008658 0.006054 0.009703 -0.17976 15.29074 20.59020 -0.002609 0.009268 0.011656 6.18179 13.07865 16.97122 -0.000045 -0.014080 0.006866 1.18427 20.95630 9.09808 0.005033 0.015973 0.005600 5.04468 17.51731 16.88230 0.014921 -0.013952 -0.011263 1.93382 19.90415 8.19509 -0.004885 0.003703 -0.016512 3.59809 18.02925 17.23786 0.003550 0.000204 0.012007 6.84548 1.54295 13.72385 0.006593 0.049767 0.034037 7.32474 0.04382 13.80258 0.006854 -0.002815 -0.013638 6.07720 6.45164 18.42852 0.002011 0.003567 0.003941 1.02994 8.79426 19.63896 0.000931 0.024600 0.007022 5.80536 8.02249 18.50101 -0.012252 0.006169 -0.008113 1.23388 7.18641 19.96520 -0.007129 0.005247 -0.006185 1.63460 2.21889 17.72525 0.005421 -0.006497 0.019960 0.82545 1.58522 16.50704 -0.002540 -0.002260 -0.009483 3.75289 23.13943 18.28214 0.010112 -0.012150 0.000643 5.21293 22.62421 18.45852 -0.020212 -0.006495 0.002480 -1.57095 24.34397 15.40470 -0.041450 -0.004228 0.013129 -0.44861 25.38496 15.04161 0.007639 0.001991 -0.000435 7.61889 1.85872 16.74237 0.002487 0.005027 0.015897 7.23635 0.34569 16.97122 -0.000045 -0.014080 0.006866 6.09924 4.78436 16.88230 0.014921 -0.013952 -0.011263 4.65265 5.29629 17.23786 0.003550 0.000204 0.012007 8.94265 7.89564 9.17506 -0.024280 0.002981 0.006941 4.74269 9.90319 10.31169 0.006029 -0.001460 0.004277 5.82377 6.66033 14.08240 0.002537 0.002840 0.010284 1.93007 18.95642 11.25390 -0.005284 0.008083 0.007774 5.72846 2.56959 18.88094 0.005561 -0.003552 0.005082 7.88809 20.62860 9.17506 -0.024280 0.002981 0.006941 -0.80867 17.45359 16.67115 -0.005017 -0.000616 -0.001730 3.68813 22.63614 10.31169 0.006029 -0.001460 0.004277 2.79096 15.68225 15.32489 0.000436 -0.010882 -0.007727 4.76921 19.39329 14.08240 0.002537 0.002840 0.010284 2.98463 6.22346 11.25390 -0.005284 0.008083 0.007774 4.67390 15.30255 18.88094 0.005561 -0.003552 0.005082 1.79283 12.70519 18.99128 0.001802 -0.008206 -0.002798 0.24589 4.72063 16.67115 -0.005017 -0.000616 -0.001730 3.84552 2.94930 15.32489 0.000436 -0.010882 -0.007727 0.73827 25.43815 18.99128 0.001802 -0.008206 -0.002798 1.61389 9.78299 10.33760 0.001525 -0.006690 0.005669 7.72580 10.35028 11.22832 -0.004211 -0.004204 0.000122 3.10371 5.99818 15.62123 0.008586 -0.002820 -0.006604 4.68988 19.65083 9.64655 0.011955 0.002951 -0.000294 2.81068 3.60299 18.35475 -0.002029 -0.005750 -0.003803 0.55933 22.51595 10.33760 0.001525 -0.006690 0.005669 5.96504 16.20118 15.51697 -0.001991 -0.011283 -0.000930 6.67125 23.08323 11.22832 -0.004211 -0.004204 0.000122 -0.16639 14.91390 14.48685 0.005874 -0.003894 0.000516 2.04915 18.73114 15.62123 0.008586 -0.002820 -0.006604 5.74444 6.91787 9.64655 0.011955 0.002951 -0.000294 1.75612 16.33594 18.35475 -0.002029 -0.005750 -0.003803 4.52471 12.01315 19.96140 0.002078 -0.003482 -0.004149 7.01960 3.46822 15.51697 -0.001991 -0.011283 -0.000930 0.88817 2.18094 14.48685 0.005874 -0.003894 0.000516 3.47015 24.74611 19.96140 0.002078 -0.003482 -0.004149 ----------------------------------------------------------------------------------- total drift: 0.021482 0.040666 0.049872 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7046176407 eV energy without entropy= -1371.7046176407 energy(sigma->0) = -1371.70461764 d Force = 0.1177982E-02[ 0.104E-02, 0.131E-02] d Energy = 0.1216152E-02-0.382E-04 d Force = 0.4887577E+01[ 0.489E+01, 0.489E+01] d Ewald = 0.4887573E+01 0.319E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001216 1 .order -0.001178 -0.001312 -0.001044 (g-gl).g = 0.215E-01 g.g = 0.170E-01 gl.gl = 0.856E-02 g(Force) = 0.170E-01 g(Stress)= 0.000E+00 ortho =-0.415E-04 gamma = 2.51167 trial = 0.07745 opt step = 0.30980 (harmonic = 0.38027) maximal distance =0.00909242 next E = -1371.706621 (d E = -0.00322) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8273777E-03 (-0.1484066E+00) number of electron 1120.0000083 magnetization augmentation part 70.0713847 magnetization free energy = -0.135083641514E+04 energy without entropy= -0.135083641514E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3200682E-02 (-0.3545769E-02) number of electron 1120.0000083 magnetization augmentation part 70.0713394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 0.9524 free energy = -0.135083961582E+04 energy without entropy= -0.135083961582E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1626494E-03 (-0.7291294E-04) number of electron 1120.0000083 magnetization augmentation part 70.0712667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 1.0816 1.6517 free energy = -0.135083945317E+04 energy without entropy= -0.135083945317E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3152699E-04 (-0.4962514E-04) number of electron 1120.0000083 magnetization augmentation part 70.0712253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3024 1.9307 0.9882 0.9882 free energy = -0.135083942164E+04 energy without entropy= -0.135083942164E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.7081399E-06 (-0.7773932E-05) number of electron 1120.0000083 magnetization augmentation part 70.0712253 magnetization free energy = -0.135083942235E+04 energy without entropy= -0.135083942235E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4094 2 -42.7997 3 -43.4094 4 -42.8385 5 -42.9579 6 -42.9671 7 -42.7585 8 -42.7997 9 -42.5975 10 -42.8385 11 -42.9579 12 -43.0195 13 -42.9671 14 -42.7585 15 -42.5975 16 -43.0195 17 -98.0831 18 -98.8878 19 -98.7918 20 -98.1234 21 -98.0831 22 -98.6415 23 -98.8645 24 -98.8878 25 -98.7918 26 -98.1234 27 -98.9189 28 -98.6415 29 -98.8645 30 -98.5881 31 -98.9189 32 -98.5881 33 -77.6922 34 -77.8966 35 -77.8996 36 -77.2395 37 -78.8696 38 -77.6922 39 -78.1993 40 -78.5170 41 -78.3717 42 -78.5147 43 -77.6383 44 -78.4115 45 -78.4569 46 -77.4584 47 -78.5356 48 -78.0915 49 -77.9614 50 -77.8966 51 -78.3700 52 -78.4407 53 -77.8996 54 -78.3196 55 -78.6370 56 -78.4334 57 -78.3749 58 -77.7969 59 -77.2395 60 -77.9618 61 -78.1951 62 -78.6443 63 -78.6669 64 -78.9185 65 -78.6024 66 -78.6396 67 -78.4817 68 -78.0088 69 -78.8696 70 -78.8786 71 -79.2383 72 -78.6310 73 -78.7312 74 -78.8653 75 -78.1839 76 -78.1993 77 -78.5170 78 -78.1933 79 -78.3717 80 -78.5147 81 -77.6383 82 -78.4996 83 -78.4115 84 -78.4569 85 -77.4584 86 -78.4499 87 -78.5356 88 -78.0915 89 -77.9614 90 -78.5598 91 -78.3700 92 -78.4407 93 -78.1875 94 -78.3196 95 -78.6370 96 -78.3106 97 -78.4334 98 -78.3749 99 -77.7969 100 -78.4021 101 -77.9618 102 -78.1951 103 -77.9263 104 -78.6443 105 -78.8863 106 -78.4630 107 -78.6018 108 -78.6669 109 -78.9185 110 -78.6024 111 -78.7435 112 -78.6396 113 -78.4817 114 -78.0088 115 -78.9071 116 -78.8786 117 -79.2383 118 -79.1888 119 -78.6310 120 -78.7312 121 -78.8653 122 -78.6793 123 -78.1839 124 -78.6706 125 -78.1933 126 -78.4996 127 -78.4499 128 -78.5598 129 -78.1875 130 -78.3106 131 -78.4021 132 -77.9263 133 -78.8863 134 -78.4630 135 -78.6018 136 -78.7435 137 -78.9071 138 -79.1888 139 -78.6793 140 -78.6706 141 -42.6122 142 -42.1911 143 -41.9019 144 -42.3268 145 -41.9497 146 -42.1578 147 -41.4101 148 -41.6722 149 -42.4174 150 -42.3722 151 -41.9178 152 -41.9484 153 -41.7557 154 -42.4067 155 -41.8312 156 -41.2099 157 -42.6122 158 -42.1733 159 -42.4587 160 -42.1911 161 -42.1699 162 -42.5604 163 -41.6859 164 -42.1735 165 -42.8244 166 -42.1480 167 -42.1620 168 -41.7766 169 -41.6779 170 -42.2788 171 -41.9019 172 -42.6786 173 -42.3268 174 -42.3416 175 -41.4724 176 -42.7427 177 -42.1520 178 -40.8818 179 -41.9497 180 -42.1578 181 -41.4101 182 -41.8028 183 -41.6722 184 -42.4174 185 -42.3722 186 -42.3129 187 -41.9178 188 -41.9484 189 -41.7557 190 -42.1367 191 -42.4067 192 -41.8312 193 -41.2099 194 -42.3130 195 -42.1733 196 -42.4587 197 -42.6256 198 -42.1699 199 -42.5604 200 -42.7831 201 -41.6859 202 -42.1735 203 -42.8244 204 -42.2011 205 -42.1480 206 -42.1620 207 -41.7766 208 -41.9740 209 -41.6779 210 -42.2295 211 -42.2788 212 -42.2430 213 -42.6786 214 -42.3416 215 -41.4724 216 -42.7427 217 -42.1520 218 -40.8818 219 -41.8028 220 -42.3129 221 -42.1367 222 -42.3130 223 -42.6256 224 -42.7831 225 -42.2011 226 -41.9740 227 -42.2295 228 -42.2430 229 -39.3341 230 -38.6203 231 -38.8403 232 -38.7162 233 -38.7843 234 -39.3341 235 -39.1000 236 -38.6203 237 -38.8198 238 -38.8403 239 -38.7162 240 -38.7843 241 -38.7924 242 -39.1000 243 -38.8198 244 -38.7924 245 -96.6049 246 -96.4270 247 -97.0781 248 -96.7589 249 -96.6995 250 -96.6049 251 -97.4133 252 -96.4270 253 -97.2476 254 -97.0781 255 -96.7589 256 -96.6995 257 -96.1413 258 -97.4133 259 -97.2476 260 -96.1413 E-fermi : -3.4080 XC(G=0): -4.1896 alpha+bet : -3.4415 Fermi energy: -3.4079526405 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0367 2.00000 2 -32.0367 2.00000 3 -31.8180 2.00000 4 -31.8180 2.00000 5 -31.5691 2.00000 6 -31.5691 2.00000 7 -31.5545 2.00000 8 -31.5545 2.00000 9 -31.5255 2.00000 10 -31.5255 2.00000 11 -31.5111 2.00000 12 -31.5111 2.00000 13 -31.4404 2.00000 14 -31.4404 2.00000 15 -31.3419 2.00000 16 -31.3419 2.00000 17 -27.3275 2.00000 18 -27.3275 2.00000 19 -27.2954 2.00000 20 -27.2954 2.00000 21 -27.2558 2.00000 22 -27.2558 2.00000 23 -27.1375 2.00000 24 -27.1375 2.00000 25 -27.0309 2.00000 26 -27.0309 2.00000 27 -26.9646 2.00000 28 -26.9646 2.00000 29 -26.4831 2.00000 30 -26.4831 2.00000 31 -26.4299 2.00000 32 -26.4299 2.00000 33 -23.8743 2.00000 34 -23.8742 2.00000 35 -23.8606 2.00000 36 -23.8605 2.00000 37 -23.7509 2.00000 38 -23.7508 2.00000 39 -23.6760 2.00000 40 -23.6752 2.00000 41 -23.5918 2.00000 42 -23.5910 2.00000 43 -23.5807 2.00000 44 -23.5802 2.00000 45 -23.4966 2.00000 46 -23.4952 2.00000 47 -23.4615 2.00000 48 -23.4605 2.00000 49 -23.4432 2.00000 50 -23.4402 2.00000 51 -23.4346 2.00000 52 -23.4292 2.00000 53 -23.4064 2.00000 54 -23.4042 2.00000 55 -23.3907 2.00000 56 -23.3906 2.00000 57 -23.3263 2.00000 58 -23.3262 2.00000 59 -23.3026 2.00000 60 -23.3015 2.00000 61 -23.2797 2.00000 62 -23.2782 2.00000 63 -23.2625 2.00000 64 -23.2624 2.00000 65 -23.2449 2.00000 66 -23.2445 2.00000 67 -23.1941 2.00000 68 -23.1936 2.00000 69 -23.1542 2.00000 70 -23.1536 2.00000 71 -23.1086 2.00000 72 -23.1079 2.00000 73 -23.0802 2.00000 74 -23.0801 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-0.015880 0.023556 0.004260 7.50311 10.71913 13.39629 -0.004170 -0.013177 0.004891 -0.85572 15.07617 11.24532 0.016372 -0.018319 0.021954 7.16510 0.21062 10.67296 0.007621 -0.003780 -0.011206 5.97740 10.87583 13.56262 -0.007709 -0.007555 0.003864 0.01290 14.28938 12.34696 -0.027988 0.040151 -0.013162 1.06078 8.51628 11.79315 -0.000259 -0.001362 -0.005790 6.69653 17.08250 13.83536 0.003123 -0.015652 0.009122 0.55416 1.13416 21.15914 0.006607 0.033658 -0.007168 1.26595 8.37783 13.33064 -0.005298 -0.012416 -0.002715 6.35808 16.96984 12.30719 0.007820 0.005325 0.005581 0.87633 2.55911 20.58941 -0.004564 -0.012478 0.013385 2.23817 8.22329 9.09711 0.004203 0.013048 0.002799 2.98637 7.17148 8.19221 -0.002926 0.004092 -0.017695 0.59201 24.33829 11.61951 -0.002177 0.013139 0.020455 5.79070 14.27469 13.72558 0.003264 0.022467 0.020980 0.27765 24.45785 13.14702 0.002127 -0.006680 -0.016490 6.27078 12.77544 13.80118 0.008998 -0.009559 -0.009456 5.02417 19.18458 18.42814 -0.003139 0.004906 0.006484 -0.02476 21.52850 19.64105 -0.008143 0.012591 0.006944 4.75103 20.75569 18.50136 -0.004578 -0.006232 -0.001926 0.18070 19.92042 19.96569 -0.013260 0.000843 -0.011062 5.95488 19.89158 11.25405 0.004950 -0.001743 -0.006492 1.85128 5.47259 14.11066 0.000943 -0.005569 0.001692 6.02712 13.16627 20.47229 -0.000887 0.013225 -0.002727 0.57930 14.95240 17.72535 0.015123 -0.003800 0.026540 6.67483 21.18183 11.83503 -0.009779 -0.010976 -0.007902 1.05969 4.18061 13.63855 0.000404 -0.009977 0.004609 6.48874 14.67255 20.89576 0.020290 0.001458 0.028580 -0.22869 14.31819 16.50804 -0.004218 -0.006941 -0.013165 1.61602 20.54015 16.53577 -0.007062 -0.006098 -0.005160 6.12682 4.88104 8.85445 -0.033711 0.003532 0.024088 1.48054 18.26221 19.71139 0.014181 -0.021857 -0.030699 4.80709 10.40630 18.28246 0.010244 -0.013321 0.005083 0.39738 20.82855 17.46229 0.017156 0.007575 0.013721 7.54845 4.55329 8.32633 0.004187 -0.019013 -0.001285 0.31238 18.06224 20.69075 -0.022470 -0.038910 0.000538 6.26765 9.89148 18.45954 -0.026052 -0.006505 0.000476 6.44855 23.45209 13.39629 -0.004170 -0.013177 0.004891 0.19884 2.34322 11.24532 0.016372 -0.018319 0.021954 -0.51604 11.61219 15.40284 -0.020769 -0.002720 0.006227 4.92284 23.60879 13.56262 -0.007709 -0.007555 0.003864 1.06746 1.55642 12.34696 -0.027988 0.040151 -0.013162 0.60866 12.65141 15.04134 0.007759 0.010900 -0.000564 0.00622 21.24924 11.79315 -0.000259 -0.001362 -0.005790 7.75109 4.34954 13.83536 0.003123 -0.015652 0.009122 -0.50040 13.86712 21.15914 0.006607 0.033658 -0.007168 6.56432 14.59068 16.74288 0.003048 0.003084 0.019482 0.21139 21.11078 13.33064 -0.005298 -0.012416 -0.002715 7.41264 4.23689 12.30719 0.007820 0.005325 0.005581 -0.17823 15.29207 20.58941 -0.004564 -0.012478 0.013385 6.18166 13.07809 16.97227 -0.001782 -0.018385 0.006470 1.18361 20.95625 9.09711 0.004203 0.013048 0.002799 5.04472 17.51698 16.88209 0.013332 -0.012745 -0.002766 1.93181 19.90444 8.19221 -0.002926 0.004092 -0.017695 3.59869 18.02805 17.23854 -0.006810 0.003626 0.012410 6.84526 1.54174 13.72558 0.003264 0.022467 0.020980 7.32534 0.04249 13.80118 0.008998 -0.009559 -0.009456 6.07872 6.45163 18.42814 -0.003139 0.004906 0.006484 1.02980 8.79555 19.64105 -0.008143 0.012591 0.006944 5.80559 8.02274 18.50136 -0.004578 -0.006232 -0.001926 1.23526 7.18747 19.96569 -0.013260 0.000843 -0.011062 1.63386 2.21944 17.72535 0.015123 -0.003800 0.026540 0.82587 1.58524 16.50804 -0.004218 -0.006941 -0.013165 3.75253 23.13925 18.28246 0.010244 -0.013321 0.005083 5.21309 22.62443 18.45954 -0.026052 -0.006505 0.000476 -1.57059 24.34515 15.40284 -0.020769 -0.002720 0.006227 -0.44589 25.38436 15.04134 0.007759 0.010900 -0.000564 7.61887 1.85772 16.74288 0.003048 0.003084 0.019482 7.23622 0.34514 16.97227 -0.001782 -0.018385 0.006470 6.09928 4.78403 16.88209 0.013332 -0.012745 -0.002766 4.65325 5.29509 17.23854 -0.006810 0.003626 0.012410 8.94102 7.89450 9.17599 -0.024066 0.006214 0.004907 4.74168 9.90247 10.31145 0.005975 -0.000128 0.004229 5.82349 6.65995 14.08324 0.001875 0.001667 0.008483 1.92947 18.95720 11.25372 -0.003462 0.006853 0.007088 5.72913 2.56947 18.88220 0.003669 -0.003591 0.004260 7.88646 20.62746 9.17599 -0.024066 0.006214 0.004907 -0.80955 17.45420 16.67116 -0.003944 -0.000033 -0.002263 3.68712 22.63542 10.31145 0.005975 -0.000128 0.004229 2.79106 15.68209 15.32403 -0.000299 -0.008569 -0.004853 4.76893 19.39291 14.08324 0.001875 0.001667 0.008483 2.98403 6.22425 11.25372 -0.003462 0.006853 0.007088 4.67458 15.30242 18.88220 0.003669 -0.003591 0.004260 1.79303 12.70454 18.99166 0.002834 -0.008592 -0.004072 0.24501 4.72124 16.67116 -0.003944 -0.000033 -0.002263 3.84562 2.94913 15.32403 -0.000299 -0.008569 -0.004853 0.73848 25.43749 18.99166 0.002834 -0.008592 -0.004072 1.61302 9.78166 10.33759 0.000637 -0.008047 0.007413 7.72440 10.34910 11.22865 -0.002957 -0.005437 0.001663 3.10338 5.99799 15.62095 0.008606 -0.001871 -0.006419 4.69033 19.65134 9.64781 0.011354 0.001777 -0.001072 2.81074 3.60389 18.35410 -0.002539 -0.005146 -0.003124 0.55846 22.51461 10.33759 0.000637 -0.008047 0.007413 5.96445 16.19969 15.51711 -0.000365 -0.011067 -0.002472 6.66984 23.08205 11.22865 -0.002957 -0.005437 0.001663 -0.16634 14.91287 14.48782 0.006181 -0.001811 0.000196 2.04882 18.73094 15.62095 0.008606 -0.001871 -0.006419 5.74489 6.91838 9.64781 0.011354 0.001777 -0.001072 1.75618 16.33684 18.35410 -0.002539 -0.005146 -0.003124 4.52428 12.01262 19.96316 0.002023 -0.001659 -0.003858 7.01901 3.46674 15.51711 -0.000365 -0.011067 -0.002472 0.88822 2.17992 14.48782 0.006181 -0.001811 0.000196 3.46972 24.74558 19.96316 0.002023 -0.001659 -0.003858 ----------------------------------------------------------------------------------- total drift: 0.012844 0.022228 0.002312 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7070586171 eV energy without entropy= -1371.7070586171 energy(sigma->0) = -1371.70705862 d Force = 0.2349588E-02[ 0.157E-02, 0.313E-02] d Energy = 0.2440976E-02-0.914E-04 d Force = 0.1468687E+02[ 0.147E+02, 0.147E+02] d Ewald = 0.1468687E+02-0.195E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.9962063E-02 (-0.5924996E+00) number of electron 1120.0000085 magnetization augmentation part 70.0739344 magnetization free energy = -0.135082945958E+04 energy without entropy= -0.135082945958E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1285362E-01 (-0.1414598E-01) number of electron 1120.0000085 magnetization augmentation part 70.0741189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9506 0.9506 free energy = -0.135084231320E+04 energy without entropy= -0.135084231320E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6385676E-03 (-0.2892113E-03) number of electron 1120.0000085 magnetization augmentation part 70.0736157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 1.0761 1.6679 free energy = -0.135084167463E+04 energy without entropy= -0.135084167463E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1475136E-03 (-0.1966269E-03) number of electron 1120.0000085 magnetization augmentation part 70.0734133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2960 1.9250 0.9815 0.9815 free energy = -0.135084152712E+04 energy without entropy= -0.135084152712E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1065971E-05 (-0.3160786E-04) number of electron 1120.0000085 magnetization augmentation part 70.0734475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 2.3867 1.0668 1.0668 0.8231 free energy = -0.135084152819E+04 energy without entropy= -0.135084152819E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1364389E-04 (-0.8963715E-05) number of electron 1120.0000085 magnetization augmentation part 70.0733600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2827 2.4487 0.9078 0.9078 1.0748 1.0748 free energy = -0.135084154183E+04 energy without entropy= -0.135084154183E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3351946E-05 (-0.3749499E-06) number of electron 1120.0000085 magnetization augmentation part 70.0733600 magnetization free energy = -0.135084154518E+04 energy without entropy= -0.135084154518E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4137 2 -42.8011 3 -43.4137 4 -42.8329 5 -42.9456 6 -42.9657 7 -42.7631 8 -42.8011 9 -42.5939 10 -42.8329 11 -42.9456 12 -43.0282 13 -42.9657 14 -42.7631 15 -42.5939 16 -43.0282 17 -98.0821 18 -98.8888 19 -98.7928 20 -98.1218 21 -98.0821 22 -98.6428 23 -98.8675 24 -98.8888 25 -98.7928 26 -98.1218 27 -98.9173 28 -98.6428 29 -98.8675 30 -98.5900 31 -98.9173 32 -98.5900 33 -77.6865 34 -77.8922 35 -77.9036 36 -77.2446 37 -78.8655 38 -77.6865 39 -78.2071 40 -78.5193 41 -78.3802 42 -78.5084 43 -77.6483 44 -78.4203 45 -78.4527 46 -77.4481 47 -78.5279 48 -78.1033 49 -77.9538 50 -77.8922 51 -78.3830 52 -78.4568 53 -77.9036 54 -78.3164 55 -78.6427 56 -78.4277 57 -78.3776 58 -77.8009 59 -77.2446 60 -77.9525 61 -78.1834 62 -78.6453 63 -78.6649 64 -78.9211 65 -78.6071 66 -78.6344 67 -78.4836 68 -78.0113 69 -78.8655 70 -78.8850 71 -79.2318 72 -78.6387 73 -78.7315 74 -78.8617 75 -78.1834 76 -78.2071 77 -78.5193 78 -78.1875 79 -78.3802 80 -78.5084 81 -77.6483 82 -78.5050 83 -78.4203 84 -78.4527 85 -77.4481 86 -78.4505 87 -78.5279 88 -78.1033 89 -77.9538 90 -78.5600 91 -78.3830 92 -78.4568 93 -78.2033 94 -78.3164 95 -78.6427 96 -78.3149 97 -78.4277 98 -78.3776 99 -77.8009 100 -78.3905 101 -77.9525 102 -78.1834 103 -77.9188 104 -78.6453 105 -78.8902 106 -78.4600 107 -78.5995 108 -78.6649 109 -78.9211 110 -78.6071 111 -78.7494 112 -78.6344 113 -78.4836 114 -78.0113 115 -78.9058 116 -78.8850 117 -79.2318 118 -79.2003 119 -78.6387 120 -78.7315 121 -78.8617 122 -78.6808 123 -78.1834 124 -78.6716 125 -78.1875 126 -78.5050 127 -78.4505 128 -78.5600 129 -78.2033 130 -78.3149 131 -78.3905 132 -77.9188 133 -78.8902 134 -78.4600 135 -78.5995 136 -78.7494 137 -78.9058 138 -79.2003 139 -78.6808 140 -78.6716 141 -42.6027 142 -42.1913 143 -41.9096 144 -42.3287 145 -41.9403 146 -42.1588 147 -41.4293 148 -41.6709 149 -42.4239 150 -42.3738 151 -41.9111 152 -41.9567 153 -41.7458 154 -42.4041 155 -41.8343 156 -41.2135 157 -42.6027 158 -42.1777 159 -42.4496 160 -42.1913 161 -42.1803 162 -42.5465 163 -41.6858 164 -42.1751 165 -42.8271 166 -42.1564 167 -42.1645 168 -41.7671 169 -41.6748 170 -42.2809 171 -41.9096 172 -42.6667 173 -42.3287 174 -42.3469 175 -41.4708 176 -42.7339 177 -42.1385 178 -40.8756 179 -41.9403 180 -42.1588 181 -41.4293 182 -41.8111 183 -41.6709 184 -42.4239 185 -42.3738 186 -42.3202 187 -41.9111 188 -41.9567 189 -41.7458 190 -42.1363 191 -42.4041 192 -41.8343 193 -41.2135 194 -42.3061 195 -42.1777 196 -42.4496 197 -42.6292 198 -42.1803 199 -42.5465 200 -42.7968 201 -41.6858 202 -42.1751 203 -42.8271 204 -42.2000 205 -42.1564 206 -42.1645 207 -41.7671 208 -41.9772 209 -41.6748 210 -42.2262 211 -42.2809 212 -42.2488 213 -42.6667 214 -42.3469 215 -41.4708 216 -42.7339 217 -42.1385 218 -40.8756 219 -41.8111 220 -42.3202 221 -42.1363 222 -42.3061 223 -42.6292 224 -42.7968 225 -42.2000 226 -41.9772 227 -42.2262 228 -42.2488 229 -39.3295 230 -38.6213 231 -38.8401 232 -38.7204 233 -38.7834 234 -39.3295 235 -39.0988 236 -38.6213 237 -38.8190 238 -38.8401 239 -38.7204 240 -38.7834 241 -38.7868 242 -39.0988 243 -38.8190 244 -38.7868 245 -96.6074 246 -96.4230 247 -97.0747 248 -96.7608 249 -96.6972 250 -96.6074 251 -97.4152 252 -96.4230 253 -97.2569 254 -97.0747 255 -96.7608 256 -96.6972 257 -96.1340 258 -97.4152 259 -97.2569 260 -96.1340 E-fermi : -3.4079 XC(G=0): -4.1916 alpha+bet : -3.4415 Fermi energy: -3.4078925418 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0324 2.00000 2 -32.0324 2.00000 3 -31.8168 2.00000 4 -31.8168 2.00000 5 -31.5689 2.00000 6 -31.5689 2.00000 7 -31.5537 2.00000 8 -31.5537 2.00000 9 -31.5206 2.00000 10 -31.5206 2.00000 11 -31.5095 2.00000 12 -31.5095 2.00000 13 -31.4444 2.00000 14 -31.4444 2.00000 15 -31.3429 2.00000 16 -31.3429 2.00000 17 -27.3280 2.00000 18 -27.3280 2.00000 19 -27.2987 2.00000 20 -27.2987 2.00000 21 -27.2563 2.00000 22 -27.2563 2.00000 23 -27.1431 2.00000 24 -27.1431 2.00000 25 -27.0367 2.00000 26 -27.0366 2.00000 27 -26.9681 2.00000 28 -26.9681 2.00000 29 -26.4845 2.00000 30 -26.4844 2.00000 31 -26.4351 2.00000 32 -26.4351 2.00000 33 -23.8787 2.00000 34 -23.8786 2.00000 35 -23.8565 2.00000 36 -23.8564 2.00000 37 -23.7558 2.00000 38 -23.7557 2.00000 39 -23.6734 2.00000 40 -23.6726 2.00000 41 -23.5878 2.00000 42 -23.5872 2.00000 43 -23.5830 2.00000 44 -23.5828 2.00000 45 -23.4935 2.00000 46 -23.4919 2.00000 47 -23.4623 2.00000 48 -23.4610 2.00000 49 -23.4445 2.00000 50 -23.4411 2.00000 51 -23.4363 2.00000 52 -23.4311 2.00000 53 -23.4050 2.00000 54 -23.4033 2.00000 55 -23.3906 2.00000 56 -23.3905 2.00000 57 -23.3333 2.00000 58 -23.3332 2.00000 59 -23.3051 2.00000 60 -23.3042 2.00000 61 -23.2820 2.00000 62 -23.2807 2.00000 63 -23.2683 2.00000 64 -23.2682 2.00000 65 -23.2412 2.00000 66 -23.2407 2.00000 67 -23.1933 2.00000 68 -23.1925 2.00000 69 -23.1610 2.00000 70 -23.1606 2.00000 71 -23.1109 2.00000 72 -23.1099 2.00000 73 -23.0895 2.00000 74 -23.0880 2.00000 75 -23.0840 2.00000 76 -23.0813 2.00000 77 -23.0730 2.00000 78 -23.0722 2.00000 79 -23.0557 2.00000 80 -23.0555 2.00000 81 -23.0508 2.00000 82 -23.0506 2.00000 83 -23.0190 2.00000 84 -23.0184 2.00000 85 -23.0132 2.00000 86 -23.0128 2.00000 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-0.002888 1.65047 11.60569 11.61744 -0.011166 0.000679 0.014015 1.33335 11.72487 13.14513 0.000005 -0.010083 -0.023212 7.00889 7.15599 11.25538 0.018878 0.007961 0.006317 0.79819 18.20352 14.10948 0.003187 -0.004887 0.007181 7.08540 0.43340 20.47411 -0.030983 -0.020729 -0.005196 7.72972 8.44635 11.83709 -0.014611 -0.010631 -0.011834 0.00551 16.91168 13.63826 0.000841 -0.010236 0.007310 7.54479 1.93735 20.89885 0.029373 0.000192 0.022325 2.66909 7.80691 16.53611 -0.015554 0.001467 0.000195 5.07054 17.61364 8.85572 -0.057403 0.013985 0.031942 2.53747 5.53095 19.70999 -0.013139 -0.000264 0.000201 1.45454 8.09816 17.46804 0.007132 0.004242 0.018015 6.48988 17.28987 8.32618 0.006105 -0.039438 -0.003268 1.36830 5.32932 20.68959 -0.024806 -0.033962 -0.005396 8.73308 0.43875 10.62852 -0.044942 0.026525 0.000802 7.50387 10.72008 13.39827 -0.016830 -0.013626 0.009464 -0.85567 15.08312 11.24373 0.010516 -0.025371 0.031220 7.16530 0.20957 10.66945 0.003905 -0.013814 -0.002888 5.97704 10.87270 13.56109 -0.016966 -0.005127 -0.002781 0.00935 14.30302 12.35459 -0.036218 0.040131 -0.023732 1.05907 8.51480 11.79464 0.003447 -0.011306 0.011788 6.69739 17.08005 13.83520 0.003518 -0.014175 0.009252 0.55821 1.13525 21.15991 -0.004112 0.036045 0.006197 1.26414 8.37499 13.33318 -0.000040 -0.009399 -0.006794 6.35788 16.96834 12.30755 0.005885 0.003505 -0.003465 0.87941 2.56177 20.58781 -0.008913 -0.056402 0.016619 2.23684 8.22319 9.09519 0.002670 0.006323 -0.003635 2.98236 7.17206 8.18645 0.000300 0.005410 -0.020678 0.59591 24.33865 11.61744 -0.011166 0.000679 0.014015 5.79027 14.27227 13.72904 -0.003048 -0.031289 -0.005697 0.27879 24.45783 13.14513 0.000005 -0.010083 -0.023212 6.27199 12.77278 13.79838 0.012811 -0.022884 -0.001608 5.02722 19.18455 18.42740 -0.013034 0.007839 0.011208 -0.02505 21.53108 19.64523 -0.027248 -0.013356 0.005886 4.75150 20.75620 18.50206 0.010947 -0.031421 0.010164 0.18346 19.92254 19.96666 -0.025525 -0.008036 -0.021410 5.95433 19.88894 11.25538 0.018878 0.007961 0.006317 1.85275 5.47056 14.10948 0.003187 -0.004887 0.007181 6.03084 13.16635 20.47411 -0.030983 -0.020729 -0.005196 0.57781 14.95350 17.72555 0.033971 0.001077 0.039098 6.67516 21.17930 11.83709 -0.014611 -0.010631 -0.011834 1.06007 4.17873 13.63826 0.000841 -0.010236 0.007310 6.49023 14.67031 20.89885 0.029373 0.000192 0.022325 -0.22785 14.31823 16.51004 -0.007664 -0.016447 -0.019184 1.61453 20.53986 16.53611 -0.015554 0.001467 0.000195 6.12510 4.88069 8.85572 -0.057403 0.013985 0.031942 1.48291 18.26391 19.70999 -0.013139 -0.000264 0.000201 4.80638 10.40595 18.28309 0.009896 -0.015247 0.013850 0.39998 20.83111 17.46804 0.007132 0.004242 0.018015 7.54443 4.55691 8.32618 0.006105 -0.039438 -0.003268 0.31374 18.06227 20.68959 -0.024806 -0.033962 -0.005396 6.26797 9.89191 18.46158 -0.037334 -0.006419 -0.003175 6.44931 23.45303 13.39827 -0.016830 -0.013626 0.009464 0.19889 2.35017 11.24373 0.010516 -0.025371 0.031220 -0.51533 11.61455 15.39911 0.020829 0.000060 -0.008263 4.92248 23.60566 13.56109 -0.016966 -0.005127 -0.002781 1.06390 1.57006 12.35459 -0.036218 0.040131 -0.023732 0.61409 12.65022 15.04080 0.007666 0.027199 -0.000946 0.00451 21.24775 11.79464 0.003447 -0.011306 0.011788 7.75195 4.34710 13.83520 0.003518 -0.014175 0.009252 -0.49635 13.86821 21.15991 -0.004112 0.036045 0.006197 6.56428 14.58868 16.74391 0.004362 -0.001351 0.026937 0.20958 21.10794 13.33318 -0.000040 -0.009399 -0.006794 7.41244 4.23539 12.30755 0.005885 0.003505 -0.003465 -0.17515 15.29473 20.58781 -0.008913 -0.056402 0.016619 6.18141 13.07698 16.97439 -0.004945 -0.026292 0.005650 1.18228 20.95615 9.09519 0.002670 0.006323 -0.003635 5.04480 17.51632 16.88168 0.010069 -0.010185 0.014000 1.92780 19.90502 8.18645 0.000300 0.005410 -0.020678 3.59990 18.02564 17.23991 -0.028427 0.010507 0.012613 6.84483 1.53932 13.72904 -0.003048 -0.031289 -0.005697 7.32655 0.03983 13.79838 0.012811 -0.022884 -0.001608 6.08178 6.45159 18.42740 -0.013034 0.007839 0.011208 1.02950 8.79813 19.64523 -0.027248 -0.013356 0.005886 5.80606 8.02325 18.50206 0.010947 -0.031421 0.010164 1.23802 7.18958 19.96666 -0.025525 -0.008036 -0.021410 1.63237 2.22055 17.72555 0.033971 0.001077 0.039098 0.82671 1.58527 16.51004 -0.007664 -0.016447 -0.019184 3.75182 23.13890 18.28309 0.009896 -0.015247 0.013850 5.21341 22.62487 18.46158 -0.037334 -0.006419 -0.003175 -1.56989 24.34751 15.39911 0.020829 0.000060 -0.008263 -0.44047 25.38317 15.04080 0.007666 0.027199 -0.000946 7.61884 1.85572 16.74391 0.004362 -0.001351 0.026937 7.23597 0.34403 16.97439 -0.004945 -0.026292 0.005650 6.09936 4.78337 16.88168 0.010069 -0.010185 0.014000 4.65446 5.29269 17.23991 -0.028427 0.010507 0.012613 8.93776 7.89223 9.17784 -0.023698 0.014875 0.003684 4.73966 9.90103 10.31096 0.006825 0.001764 0.005209 5.82293 6.65920 14.08490 0.001270 -0.001285 0.003925 1.92826 18.95878 11.25336 0.001425 0.003916 0.004307 5.73048 2.56922 18.88472 0.000413 -0.004590 0.003358 7.88320 20.62518 9.17784 -0.023698 0.014875 0.003684 -0.81130 17.45541 16.67119 -0.001355 0.001535 -0.003149 3.68510 22.63398 10.31096 0.006825 0.001764 0.005209 2.79127 15.68176 15.32231 -0.001390 -0.003101 0.000673 4.76837 19.39215 14.08490 0.001270 -0.001285 0.003925 2.98282 6.22582 11.25336 0.001425 0.003916 0.004307 4.67593 15.30218 18.88472 0.000413 -0.004590 0.003358 1.79344 12.70323 18.99244 0.006143 -0.008342 -0.005818 0.24325 4.72246 16.67119 -0.001355 0.001535 -0.003149 3.84583 2.94880 15.32231 -0.001390 -0.003101 0.000673 0.73888 25.43618 18.99244 0.006143 -0.008342 -0.005818 1.61129 9.77899 10.33758 0.001228 -0.009015 0.012099 7.72159 10.34673 11.22931 -0.000142 -0.004865 0.001728 3.10273 5.99760 15.62038 0.009453 0.000636 -0.004749 4.69124 19.65235 9.65034 0.006137 -0.001094 -0.002613 2.81087 3.60568 18.35281 -0.003683 -0.004959 -0.003339 0.55673 22.51194 10.33758 0.001228 -0.009015 0.012099 5.96326 16.19672 15.51738 0.004231 -0.010117 -0.005389 6.66703 23.07968 11.22931 -0.000142 -0.004865 0.001728 -0.16623 14.91082 14.48976 0.006295 0.002500 -0.002344 2.04817 18.73056 15.62038 0.009453 0.000636 -0.004749 5.74579 6.91940 9.65034 0.006137 -0.001094 -0.002613 1.75631 16.33864 18.35281 -0.003683 -0.004959 -0.003339 4.52342 12.01157 19.96668 0.004824 0.003136 -0.007304 7.01782 3.46376 15.51738 0.004231 -0.010117 -0.005389 0.88833 2.17786 14.48976 0.006295 0.002500 -0.002344 3.46887 24.74452 19.96668 0.004824 0.003136 -0.007304 ----------------------------------------------------------------------------------- total drift: 0.009184 0.016170 0.009461 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7063447494 eV energy without entropy= -1371.7063447494 energy(sigma->0) = -1371.70634475 d Force =-0.7182966E-03[-0.457E-02, 0.313E-02] d Energy =-0.7138677E-03-0.443E-05 d Force = 0.2948231E+02[ 0.296E+02, 0.294E+02] d Ewald = 0.2948233E+02-0.185E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4582449E-02 (-0.2083645E+00) number of electron 1120.0000084 magnetization augmentation part 70.0723076 magnetization free energy = -0.135083695938E+04 energy without entropy= -0.135083695938E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4505231E-02 (-0.4958568E-02) number of electron 1120.0000084 magnetization augmentation part 70.0726518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9451 0.9451 free energy = -0.135084146461E+04 energy without entropy= -0.135084146461E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2271512E-03 (-0.9893747E-04) number of electron 1120.0000084 magnetization augmentation part 70.0722811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 1.0893 1.6407 free energy = -0.135084123746E+04 energy without entropy= -0.135084123746E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4053606E-04 (-0.6760286E-04) number of electron 1120.0000084 magnetization augmentation part 70.0721506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3111 1.9269 1.0032 1.0032 free energy = -0.135084119693E+04 energy without entropy= -0.135084119693E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.2803106E-05 (-0.1077841E-04) number of electron 1120.0000084 magnetization augmentation part 70.0721936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 2.4006 1.0723 1.0723 0.8296 free energy = -0.135084119973E+04 energy without entropy= -0.135084119973E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.4913891E-05 (-0.2521427E-05) number of electron 1120.0000084 magnetization augmentation part 70.0721936 magnetization free energy = -0.135084120464E+04 energy without entropy= -0.135084120464E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4112 2 -42.8001 3 -43.4112 4 -42.8360 5 -42.9518 6 -42.9661 7 -42.7612 8 -42.8001 9 -42.5958 10 -42.8360 11 -42.9518 12 -43.0236 13 -42.9661 14 -42.7612 15 -42.5958 16 -43.0236 17 -98.0828 18 -98.8881 19 -98.7919 20 -98.1228 21 -98.0828 22 -98.6426 23 -98.8658 24 -98.8881 25 -98.7919 26 -98.1228 27 -98.9183 28 -98.6426 29 -98.8658 30 -98.5890 31 -98.9183 32 -98.5890 33 -77.6898 34 -77.8949 35 -77.9011 36 -77.2416 37 -78.8673 38 -77.6898 39 -78.2026 40 -78.5180 41 -78.3749 42 -78.5119 43 -77.6424 44 -78.4149 45 -78.4549 46 -77.4543 47 -78.5324 48 -78.0955 49 -77.9583 50 -77.8949 51 -78.3756 52 -78.4476 53 -77.9011 54 -78.3188 55 -78.6393 56 -78.4310 57 -78.3759 58 -77.7983 59 -77.2416 60 -77.9584 61 -78.1906 62 -78.6453 63 -78.6656 64 -78.9198 65 -78.6038 66 -78.6370 67 -78.4820 68 -78.0102 69 -78.8673 70 -78.8817 71 -79.2359 72 -78.6341 73 -78.7313 74 -78.8639 75 -78.1837 76 -78.2026 77 -78.5180 78 -78.1911 79 -78.3749 80 -78.5119 81 -77.6424 82 -78.5019 83 -78.4149 84 -78.4549 85 -77.4543 86 -78.4500 87 -78.5324 88 -78.0955 89 -77.9583 90 -78.5597 91 -78.3756 92 -78.4476 93 -78.1941 94 -78.3188 95 -78.6393 96 -78.3127 97 -78.4310 98 -78.3759 99 -77.7983 100 -78.3974 101 -77.9584 102 -78.1906 103 -77.9234 104 -78.6453 105 -78.8886 106 -78.4613 107 -78.6011 108 -78.6656 109 -78.9198 110 -78.6038 111 -78.7462 112 -78.6370 113 -78.4820 114 -78.0102 115 -78.9062 116 -78.8817 117 -79.2359 118 -79.1943 119 -78.6341 120 -78.7313 121 -78.8639 122 -78.6801 123 -78.1837 124 -78.6707 125 -78.1911 126 -78.5019 127 -78.4500 128 -78.5597 129 -78.1941 130 -78.3127 131 -78.3974 132 -77.9234 133 -78.8886 134 -78.4613 135 -78.6011 136 -78.7462 137 -78.9062 138 -79.1943 139 -78.6801 140 -78.6707 141 -42.6071 142 -42.1904 143 -41.9059 144 -42.3281 145 -41.9454 146 -42.1582 147 -41.4169 148 -41.6707 149 -42.4208 150 -42.3722 151 -41.9141 152 -41.9513 153 -41.7523 154 -42.4050 155 -41.8315 156 -41.2118 157 -42.6071 158 -42.1755 159 -42.4556 160 -42.1904 161 -42.1753 162 -42.5558 163 -41.6857 164 -42.1743 165 -42.8254 166 -42.1516 167 -42.1632 168 -41.7729 169 -41.6767 170 -42.2799 171 -41.9059 172 -42.6744 173 -42.3281 174 -42.3451 175 -41.4710 176 -42.7395 177 -42.1456 178 -40.8796 179 -41.9454 180 -42.1582 181 -41.4169 182 -41.8065 183 -41.6707 184 -42.4208 185 -42.3722 186 -42.3161 187 -41.9141 188 -41.9513 189 -41.7523 190 -42.1361 191 -42.4050 192 -41.8315 193 -41.2118 194 -42.3100 195 -42.1755 196 -42.4556 197 -42.6278 198 -42.1753 199 -42.5558 200 -42.7903 201 -41.6857 202 -42.1743 203 -42.8254 204 -42.2005 205 -42.1516 206 -42.1632 207 -41.7729 208 -41.9757 209 -41.6767 210 -42.2281 211 -42.2799 212 -42.2448 213 -42.6744 214 -42.3451 215 -41.4710 216 -42.7395 217 -42.1456 218 -40.8796 219 -41.8065 220 -42.3161 221 -42.1361 222 -42.3100 223 -42.6278 224 -42.7903 225 -42.2005 226 -41.9757 227 -42.2281 228 -42.2448 229 -39.3312 230 -38.6206 231 -38.8398 232 -38.7182 233 -38.7834 234 -39.3312 235 -39.0993 236 -38.6206 237 -38.8198 238 -38.8398 239 -38.7182 240 -38.7834 241 -38.7894 242 -39.0993 243 -38.8198 244 -38.7894 245 -96.6057 246 -96.4250 247 -97.0764 248 -96.7594 249 -96.6985 250 -96.6057 251 -97.4142 252 -96.4250 253 -97.2519 254 -97.0764 255 -96.7594 256 -96.6985 257 -96.1377 258 -97.4142 259 -97.2519 260 -96.1377 E-fermi : -3.4130 XC(G=0): -4.1921 alpha+bet : -3.4415 Fermi energy: -3.4129719284 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0339 2.00000 2 -32.0339 2.00000 3 -31.8173 2.00000 4 -31.8173 2.00000 5 -31.5686 2.00000 6 -31.5686 2.00000 7 -31.5544 2.00000 8 -31.5544 2.00000 9 -31.5227 2.00000 10 -31.5227 2.00000 11 -31.5100 2.00000 12 -31.5100 2.00000 13 -31.4423 2.00000 14 -31.4423 2.00000 15 -31.3422 2.00000 16 -31.3422 2.00000 17 -27.3276 2.00000 18 -27.3276 2.00000 19 -27.2969 2.00000 20 -27.2969 2.00000 21 -27.2559 2.00000 22 -27.2559 2.00000 23 -27.1394 2.00000 24 -27.1394 2.00000 25 -27.0335 2.00000 26 -27.0335 2.00000 27 -26.9664 2.00000 28 -26.9664 2.00000 29 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-0.027321 0.024944 0.002785 6.11062 12.94315 10.67153 0.006373 -0.007796 -0.008197 1.64815 11.60548 11.61867 -0.005728 0.008106 0.017691 1.33267 11.72488 13.14625 0.001295 -0.008174 -0.019186 7.00921 7.15755 11.25459 0.010794 0.002284 -0.001090 0.79732 18.20472 14.11018 0.002148 -0.005153 0.004232 7.08319 0.43335 20.47303 -0.013243 -0.000704 -0.003740 7.72952 8.44785 11.83587 -0.011791 -0.010782 -0.009536 0.00529 16.91280 13.63843 0.000732 -0.009627 0.005686 7.54390 1.93868 20.89702 0.023961 0.000700 0.026124 2.66998 7.80708 16.53591 -0.010539 -0.002985 -0.002986 5.07156 17.61385 8.85497 -0.043444 0.007780 0.027200 2.53607 5.52994 19.71082 0.003154 -0.012885 -0.018301 1.45300 8.09663 17.46463 0.012830 0.006298 0.015539 6.49226 17.28772 8.32627 0.005309 -0.027298 -0.002323 1.36749 5.32930 20.69028 -0.023630 -0.036977 -0.001921 8.73277 0.43381 10.62701 -0.027321 0.024944 0.002785 7.50342 10.71952 13.39709 -0.008997 -0.013544 0.006168 -0.85570 15.07900 11.24467 0.013458 -0.020747 0.025614 7.16518 0.21019 10.67153 0.006373 -0.007796 -0.008197 5.97725 10.87456 13.56200 -0.011245 -0.006595 0.001214 0.01146 14.29492 12.35006 -0.031574 0.040339 -0.017052 1.06008 8.51568 11.79375 0.001186 -0.005304 0.001162 6.69688 17.08150 13.83530 0.003214 -0.014975 0.009146 0.55581 1.13461 21.15945 0.002224 0.034453 -0.001608 1.26521 8.37667 13.33168 -0.003240 -0.011492 -0.004540 6.35800 16.96923 12.30734 0.006962 0.004589 0.001860 0.87758 2.56019 20.58876 -0.006299 -0.030235 0.014640 2.23763 8.22325 9.09633 0.003532 0.010408 0.000149 2.98474 7.17172 8.18987 -0.001760 0.004639 -0.019131 0.59360 24.33844 11.61867 -0.005728 0.008106 0.017691 5.79052 14.27371 13.72699 0.000693 0.000725 0.010234 0.27811 24.45784 13.14625 0.001295 -0.008174 -0.019186 6.27127 12.77436 13.80004 0.010583 -0.015032 -0.006274 5.02541 19.18457 18.42784 -0.007220 0.006070 0.008484 -0.02488 21.52955 19.64275 -0.015679 0.002468 0.006694 4.75122 20.75590 18.50165 0.001783 -0.016425 0.003063 0.18182 19.92128 19.96608 -0.018240 -0.002576 -0.015421 5.95465 19.89051 11.25459 0.010794 0.002284 -0.001090 1.85188 5.47177 14.11018 0.002148 -0.005153 0.004232 6.02863 13.16631 20.47303 -0.013243 -0.000704 -0.003740 0.57869 14.95285 17.72543 0.022778 -0.001872 0.031742 6.67496 21.18080 11.83587 -0.011791 -0.010782 -0.009536 1.05985 4.17984 13.63843 0.000732 -0.009627 0.005686 6.48934 14.67164 20.89702 0.023961 0.000700 0.026124 -0.22835 14.31821 16.50885 -0.005544 -0.010747 -0.015354 1.61542 20.54004 16.53591 -0.010539 -0.002985 -0.002986 6.12612 4.88090 8.85497 -0.043444 0.007780 0.027200 1.48151 18.26290 19.71082 0.003154 -0.012885 -0.018301 4.80680 10.40616 18.28271 0.009948 -0.013951 0.009018 0.39844 20.82959 17.46463 0.012830 0.006298 0.015539 7.54681 4.55476 8.32627 0.005309 -0.027298 -0.002323 0.31294 18.06226 20.69028 -0.023630 -0.036977 -0.001921 6.26778 9.89165 18.46037 -0.030729 -0.006406 -0.000835 6.44886 23.45247 13.39709 -0.008997 -0.013544 0.006168 0.19886 2.34605 11.24467 0.013458 -0.020747 0.025614 -0.51575 11.61315 15.40132 -0.004220 -0.001844 0.000566 4.92270 23.60752 13.56200 -0.011245 -0.006595 0.001214 1.06602 1.56197 12.35006 -0.031574 0.040339 -0.017052 0.61087 12.65092 15.04112 0.007789 0.017190 -0.000744 0.00552 21.24863 11.79375 0.001186 -0.005304 0.001162 7.75144 4.34855 13.83530 0.003214 -0.014975 0.009146 -0.49875 13.86756 21.15945 0.002224 0.034453 -0.001608 6.56430 14.58986 16.74330 0.003558 0.001407 0.022535 0.21066 21.10963 13.33168 -0.003240 -0.011492 -0.004540 7.41256 4.23628 12.30734 0.006962 0.004589 0.001860 -0.17698 15.29315 20.58876 -0.006299 -0.030235 0.014640 6.18156 13.07764 16.97314 -0.002969 -0.021375 0.006334 1.18307 20.95621 9.09633 0.003532 0.010408 0.000149 5.04475 17.51671 16.88193 0.011896 -0.011560 0.004221 1.93018 19.90467 8.18987 -0.001760 0.004639 -0.019131 3.59919 18.02707 17.23909 -0.015775 0.006513 0.012358 6.84508 1.54075 13.72699 0.000693 0.000725 0.010234 7.32583 0.04141 13.80004 0.010583 -0.015032 -0.006274 6.07997 6.45161 18.42784 -0.007220 0.006070 0.008484 1.02968 8.79660 19.64275 -0.015679 0.002468 0.006694 5.80578 8.02295 18.50165 0.001783 -0.016425 0.003063 1.23638 7.18833 19.96608 -0.018240 -0.002576 -0.015421 1.63325 2.21989 17.72543 0.022778 -0.001872 0.031742 0.82621 1.58525 16.50885 -0.005544 -0.010747 -0.015354 3.75224 23.13911 18.28271 0.009948 -0.013951 0.009018 5.21322 22.62461 18.46037 -0.030729 -0.006406 -0.000835 -1.57031 24.34611 15.40132 -0.004220 -0.001844 0.000566 -0.44369 25.38388 15.04112 0.007789 0.017190 -0.000744 7.61886 1.85691 16.74330 0.003558 0.001407 0.022535 7.23612 0.34469 16.97314 -0.002969 -0.021375 0.006334 6.09931 4.78376 16.88193 0.011896 -0.011560 0.004221 4.65374 5.29411 17.23909 -0.015775 0.006513 0.012358 8.93969 7.89358 9.17674 -0.023953 0.009937 0.003763 4.74086 9.90188 10.31125 0.005661 0.000916 0.004550 5.82326 6.65965 14.08391 0.001648 0.000290 0.006840 1.92898 18.95784 11.25358 -0.001797 0.005889 0.005609 5.72968 2.56937 18.88323 0.002457 -0.003966 0.004359 7.88514 20.62653 9.17674 -0.023953 0.009937 0.003763 -0.81026 17.45469 16.67117 -0.003304 0.000310 -0.002724 3.68630 22.63484 10.31125 0.005661 0.000916 0.004550 2.79115 15.68195 15.32333 -0.000790 -0.006236 -0.003411 4.76870 19.39260 14.08391 0.001648 0.000290 0.006840 2.98354 6.22489 11.25358 -0.001797 0.005889 0.005609 4.67513 15.30232 18.88323 0.002457 -0.003966 0.004359 1.79320 12.70400 18.99198 0.004484 -0.009224 -0.004506 0.24429 4.72174 16.67117 -0.003304 0.000310 -0.002724 3.84571 2.94900 15.32333 -0.000790 -0.006236 -0.003411 0.73864 25.43696 18.99198 0.004484 -0.009224 -0.004506 1.61232 9.78057 10.33758 0.000715 -0.007818 0.010079 7.72326 10.34813 11.22892 -0.002544 -0.005337 0.002143 3.10312 5.99783 15.62072 0.008596 -0.001049 -0.006194 4.69070 19.65175 9.64884 0.009205 0.001150 -0.000518 2.81079 3.60462 18.35358 -0.003078 -0.004445 -0.003763 0.55776 22.51353 10.33758 0.000715 -0.007818 0.010079 5.96397 16.19848 15.51722 0.001862 -0.011257 -0.004190 6.66870 23.08109 11.22892 -0.002544 -0.005337 0.002143 -0.16629 14.91203 14.48861 0.006084 0.000028 0.000026 2.04856 18.73079 15.62072 0.008596 -0.001049 -0.006194 5.74526 6.91879 9.64884 0.009205 0.001150 -0.000518 1.75624 16.33757 18.35358 -0.003078 -0.004445 -0.003763 4.52393 12.01219 19.96459 0.003551 -0.000647 -0.005501 7.01852 3.46553 15.51722 0.001862 -0.011257 -0.004190 0.88827 2.17908 14.48861 0.006084 0.000028 0.000026 3.46937 24.74515 19.96459 0.003551 -0.000647 -0.005501 ----------------------------------------------------------------------------------- total drift: 0.012941 0.009692 0.008685 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7076938511 eV energy without entropy= -1371.7076938511 energy(sigma->0) = -1371.70769385 d Force = 0.1291837E-02[-0.127E-03, 0.271E-02] d Energy = 0.1349102E-02-0.573E-04 d Force =-0.1750880E+02[-0.175E+02,-0.175E+02] d Ewald =-0.1750881E+02 0.597E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1719281E-02 (-0.1650276E-01) number of electron 1120.0000083 magnetization augmentation part 70.0719848 magnetization free energy = -0.135084291901E+04 energy without entropy= -0.135084291901E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3385207E-03 (-0.3966252E-03) number of electron 1120.0000083 magnetization augmentation part 70.0722475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 0.9131 free energy = -0.135084325753E+04 energy without entropy= -0.135084325753E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1996267E-04 (-0.9794937E-05) number of electron 1120.0000083 magnetization augmentation part 70.0721356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.1037 1.4728 free energy = -0.135084323757E+04 energy without entropy= -0.135084323757E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4211703E-05 (-0.5881171E-05) number of electron 1120.0000083 magnetization augmentation part 70.0721356 magnetization free energy = -0.135084323336E+04 energy without entropy= -0.135084323336E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4121 2 -42.8004 3 -43.4121 4 -42.8350 5 -42.9511 6 -42.9658 7 -42.7603 8 -42.8004 9 -42.5975 10 -42.8350 11 -42.9511 12 -43.0235 13 -42.9658 14 -42.7603 15 -42.5975 16 -43.0235 17 -98.0836 18 -98.8876 19 -98.7912 20 -98.1239 21 -98.0836 22 -98.6423 23 -98.8659 24 -98.8876 25 -98.7912 26 -98.1239 27 -98.9181 28 -98.6423 29 -98.8659 30 -98.5882 31 -98.9181 32 -98.5882 33 -77.6899 34 -77.8962 35 -77.9037 36 -77.2390 37 -78.8679 38 -77.6899 39 -78.2022 40 -78.5181 41 -78.3743 42 -78.5135 43 -77.6438 44 -78.4143 45 -78.4528 46 -77.4546 47 -78.5318 48 -78.0931 49 -77.9572 50 -77.8962 51 -78.3745 52 -78.4470 53 -77.9037 54 -78.3184 55 -78.6391 56 -78.4319 57 -78.3757 58 -77.8020 59 -77.2390 60 -77.9597 61 -78.1917 62 -78.6455 63 -78.6655 64 -78.9202 65 -78.6056 66 -78.6366 67 -78.4816 68 -78.0084 69 -78.8679 70 -78.8811 71 -79.2379 72 -78.6347 73 -78.7319 74 -78.8650 75 -78.1821 76 -78.2022 77 -78.5181 78 -78.1892 79 -78.3743 80 -78.5135 81 -77.6438 82 -78.5022 83 -78.4143 84 -78.4528 85 -77.4546 86 -78.4504 87 -78.5318 88 -78.0931 89 -77.9572 90 -78.5579 91 -78.3745 92 -78.4470 93 -78.1941 94 -78.3184 95 -78.6391 96 -78.3122 97 -78.4319 98 -78.3757 99 -77.8020 100 -78.3978 101 -77.9597 102 -78.1917 103 -77.9237 104 -78.6455 105 -78.8876 106 -78.4616 107 -78.6008 108 -78.6655 109 -78.9202 110 -78.6056 111 -78.7468 112 -78.6366 113 -78.4816 114 -78.0084 115 -78.9067 116 -78.8811 117 -79.2379 118 -79.1944 119 -78.6347 120 -78.7319 121 -78.8650 122 -78.6806 123 -78.1821 124 -78.6713 125 -78.1892 126 -78.5022 127 -78.4504 128 -78.5579 129 -78.1941 130 -78.3122 131 -78.3978 132 -77.9237 133 -78.8876 134 -78.4616 135 -78.6008 136 -78.7468 137 -78.9067 138 -79.1944 139 -78.6806 140 -78.6713 141 -42.6091 142 -42.1897 143 -41.9089 144 -42.3288 145 -41.9441 146 -42.1582 147 -41.4209 148 -41.6715 149 -42.4200 150 -42.3742 151 -41.9131 152 -41.9478 153 -41.7458 154 -42.4050 155 -41.8347 156 -41.2030 157 -42.6091 158 -42.1752 159 -42.4610 160 -42.1897 161 -42.1732 162 -42.5581 163 -41.6863 164 -42.1731 165 -42.8269 166 -42.1533 167 -42.1658 168 -41.7749 169 -41.6725 170 -42.2771 171 -41.9089 172 -42.6716 173 -42.3288 174 -42.3424 175 -41.4713 176 -42.7407 177 -42.1463 178 -40.8794 179 -41.9441 180 -42.1582 181 -41.4209 182 -41.8070 183 -41.6715 184 -42.4200 185 -42.3742 186 -42.3179 187 -41.9131 188 -41.9478 189 -41.7458 190 -42.1373 191 -42.4050 192 -41.8347 193 -41.2030 194 -42.3125 195 -42.1752 196 -42.4610 197 -42.6270 198 -42.1732 199 -42.5581 200 -42.7873 201 -41.6863 202 -42.1731 203 -42.8269 204 -42.2046 205 -42.1533 206 -42.1658 207 -41.7749 208 -41.9755 209 -41.6725 210 -42.2287 211 -42.2771 212 -42.2446 213 -42.6716 214 -42.3424 215 -41.4713 216 -42.7407 217 -42.1463 218 -40.8794 219 -41.8070 220 -42.3179 221 -42.1373 222 -42.3125 223 -42.6270 224 -42.7873 225 -42.2046 226 -41.9755 227 -42.2287 228 -42.2446 229 -39.3304 230 -38.6202 231 -38.8404 232 -38.7185 233 -38.7842 234 -39.3304 235 -39.0999 236 -38.6202 237 -38.8198 238 -38.8404 239 -38.7185 240 -38.7842 241 -38.7896 242 -39.0999 243 -38.8198 244 -38.7896 245 -96.6057 246 -96.4244 247 -97.0766 248 -96.7600 249 -96.6991 250 -96.6057 251 -97.4146 252 -96.4244 253 -97.2532 254 -97.0766 255 -96.7600 256 -96.6991 257 -96.1374 258 -97.4146 259 -97.2532 260 -96.1374 E-fermi : -3.4142 XC(G=0): -4.1917 alpha+bet : -3.4415 Fermi energy: -3.4141885233 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0332 2.00000 2 -32.0332 2.00000 3 -31.8179 2.00000 4 -31.8179 2.00000 5 -31.5692 2.00000 6 -31.5692 2.00000 7 -31.5545 2.00000 8 -31.5545 2.00000 9 -31.5230 2.00000 10 -31.5230 2.00000 11 -31.5107 2.00000 12 -31.5107 2.00000 13 -31.4426 2.00000 14 -31.4426 2.00000 15 -31.3418 2.00000 16 -31.3418 2.00000 17 -27.3276 2.00000 18 -27.3276 2.00000 19 -27.2968 2.00000 20 -27.2968 2.00000 21 -27.2561 2.00000 22 -27.2561 2.00000 23 -27.1383 2.00000 24 -27.1383 2.00000 25 -27.0338 2.00000 26 -27.0338 2.00000 27 -26.9669 2.00000 28 -26.9669 2.00000 29 -26.4842 2.00000 30 -26.4842 2.00000 31 -26.4309 2.00000 32 -26.4309 2.00000 33 -23.8765 2.00000 34 -23.8764 2.00000 35 -23.8625 2.00000 36 -23.8624 2.00000 37 -23.7524 2.00000 38 -23.7523 2.00000 39 -23.6758 2.00000 40 -23.6750 2.00000 41 -23.5917 2.00000 42 -23.5910 2.00000 43 -23.5819 2.00000 44 -23.5815 2.00000 45 -23.4954 2.00000 46 -23.4939 2.00000 47 -23.4622 2.00000 48 -23.4610 2.00000 49 -23.4441 2.00000 50 -23.4409 2.00000 51 -23.4358 2.00000 52 -23.4307 2.00000 53 -23.4051 2.00000 54 -23.4032 2.00000 55 -23.3900 2.00000 56 -23.3900 2.00000 57 -23.3305 2.00000 58 -23.3304 2.00000 59 -23.3039 2.00000 60 -23.3027 2.00000 61 -23.2825 2.00000 62 -23.2809 2.00000 63 -23.2634 2.00000 64 -23.2633 2.00000 65 -23.2426 2.00000 66 -23.2422 2.00000 67 -23.1934 2.00000 68 -23.1928 2.00000 69 -23.1587 2.00000 70 -23.1582 2.00000 71 -23.1093 2.00000 72 -23.1086 2.00000 73 -23.0836 2.00000 74 -23.0831 2.00000 75 -23.0755 2.00000 76 -23.0742 2.00000 77 -23.0723 2.00000 78 -23.0717 2.00000 79 -23.0585 2.00000 80 -23.0582 2.00000 81 -23.0511 2.00000 82 -23.0508 2.00000 83 -23.0200 2.00000 84 -23.0194 2.00000 85 -23.0139 2.00000 86 -23.0135 2.00000 87 -22.9917 2.00000 88 -22.9912 2.00000 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5.97711 10.87404 13.56178 -0.010763 -0.005601 0.002264 0.01068 14.29727 12.35107 -0.030298 0.037160 -0.007248 1.05984 8.51542 11.79399 0.002109 -0.004495 0.001442 6.69703 17.08102 13.83534 0.003899 -0.012587 0.003642 0.55643 1.13504 21.15955 0.001776 0.032928 -0.001100 1.26492 8.37616 13.33202 -0.002128 -0.009346 -0.003487 6.35803 16.96904 12.30740 0.002138 0.000332 -0.003837 0.87799 2.56035 20.58863 -0.006178 -0.027067 0.014359 2.23746 8.22332 9.09604 0.002186 0.001095 -0.003098 2.98413 7.17184 8.18886 -0.006984 0.004816 -0.015353 0.59413 24.33855 11.61850 -0.007371 0.002616 0.010596 5.79047 14.27335 13.72758 -0.000014 -0.006168 0.006706 0.27829 24.45777 13.14582 0.000337 -0.008770 -0.017626 6.27154 12.77385 13.79958 0.007791 -0.013156 -0.007875 5.02581 19.18461 18.42779 -0.007579 0.006883 0.009469 -0.02505 21.52996 19.64343 -0.013327 0.006106 0.006819 4.75131 20.75585 18.50178 0.001342 -0.015566 0.002864 0.18209 19.92158 19.96611 -0.016034 -0.004599 -0.015344 5.95466 19.89013 11.25478 0.013111 0.002947 0.001410 1.85212 5.47143 14.11004 0.001781 -0.004755 0.004173 6.02908 13.16631 20.47327 -0.018477 -0.005271 -0.003817 0.57865 14.95300 17.72571 0.024271 -0.001197 0.029932 6.67492 21.18034 11.83610 -0.011380 -0.008993 -0.009260 1.05991 4.17949 13.63843 0.001340 -0.005317 0.004799 6.48975 14.67131 20.89768 0.023210 0.002239 0.025815 -0.22827 14.31813 16.50903 -0.005223 -0.009712 -0.018657 1.61511 20.53997 16.53594 -0.012326 0.000341 -0.001239 6.12553 4.88091 8.85537 -0.035055 -0.000896 0.022276 1.48189 18.26305 19.71047 -0.006163 -0.002354 -0.005040 4.80677 10.40600 18.28288 0.008061 -0.012609 0.009749 0.39893 20.83002 17.46561 0.011543 0.006405 0.016429 7.54626 4.55509 8.32623 0.015606 -0.021249 -0.005318 0.31295 18.06197 20.69009 -0.007475 -0.018073 -0.008645 6.26758 9.89167 18.46067 -0.022462 -0.005357 0.004172 6.44891 23.45251 13.39744 -0.010419 -0.013415 0.007354 0.19897 2.34692 11.24464 0.001051 -0.012688 0.024194 -0.51568 11.61349 15.40077 0.001681 -0.001587 -0.001644 4.92255 23.60700 13.56178 -0.010763 -0.005601 0.002264 1.06524 1.56432 12.35107 -0.030298 0.037160 -0.007248 0.61174 12.65088 15.04104 0.005082 0.007321 -0.000880 0.00528 21.24837 11.79399 0.002109 -0.004495 0.001442 7.75159 4.34807 13.83534 0.003899 -0.012587 0.003642 -0.49813 13.86799 21.15955 0.001776 0.032928 -0.001100 6.56432 14.58958 16.74363 0.001429 0.008889 0.013940 0.21036 21.10911 13.33202 -0.002128 -0.009346 -0.003487 7.41259 4.23609 12.30740 0.002138 0.000332 -0.003837 -0.17657 15.29331 20.58863 -0.006178 -0.027067 0.014359 6.18150 13.07731 16.97350 -0.002847 -0.019685 0.004619 1.18290 20.95627 9.09604 0.002186 0.001095 -0.003098 5.04486 17.51652 16.88190 0.011788 -0.011871 0.003532 1.92957 19.90479 8.18886 -0.006984 0.004816 -0.015353 3.59924 18.02676 17.23939 -0.012957 0.006068 0.013145 6.84502 1.54040 13.72758 -0.000014 -0.006168 0.006706 7.32609 0.04089 13.79958 0.007791 -0.013156 -0.007875 6.08036 6.45166 18.42779 -0.007579 0.006883 0.009469 1.02951 8.79700 19.64343 -0.013327 0.006106 0.006819 5.80587 8.02289 18.50178 0.001342 -0.015566 0.002864 1.23665 7.18862 19.96611 -0.016034 -0.004599 -0.015344 1.63321 2.22004 17.72571 0.024271 -0.001197 0.029932 0.82629 1.58518 16.50903 -0.005223 -0.009712 -0.018657 3.75221 23.13895 18.28288 0.008061 -0.012609 0.009749 5.21303 22.62462 18.46067 -0.022462 -0.005357 0.004172 -1.57024 24.34644 15.40077 0.001681 -0.001587 -0.001644 -0.44282 25.38383 15.04104 0.005082 0.007321 -0.000880 7.61888 1.85662 16.74363 0.001429 0.008889 0.013940 7.23606 0.34435 16.97350 -0.002847 -0.019685 0.004619 6.09941 4.78357 16.88190 0.011788 -0.011871 0.003532 4.65380 5.29381 17.23939 -0.012957 0.006068 0.013145 8.93902 7.89331 9.17705 -0.023215 0.010901 0.003414 4.74060 9.90167 10.31121 0.005540 0.001435 0.004597 5.82319 6.65954 14.08422 0.001830 0.000328 0.006615 1.92878 18.95813 11.25357 -0.001387 0.005327 0.004077 5.72990 2.56930 18.88364 0.001068 -0.004264 0.002963 7.88446 20.62627 9.17705 -0.023215 0.010901 0.003414 -0.81055 17.45488 16.67115 -0.002766 0.000836 -0.002964 3.68605 22.63463 10.31121 0.005540 0.001435 0.004597 2.79117 15.68186 15.32305 -0.000904 -0.005622 -0.002697 4.76863 19.39249 14.08422 0.001830 0.000328 0.006615 2.98334 6.22517 11.25357 -0.001387 0.005327 0.004077 4.67535 15.30226 18.88364 0.001068 -0.004264 0.002963 1.79330 12.70374 18.99206 0.004846 -0.009304 -0.005573 0.24401 4.72192 16.67115 -0.002766 0.000836 -0.002964 3.84573 2.94890 15.32305 -0.000904 -0.005622 -0.002697 0.73874 25.43669 18.99206 0.004846 -0.009304 -0.005573 1.61207 9.78011 10.33766 0.001140 -0.006829 0.009571 7.72282 10.34774 11.22903 -0.001200 -0.004258 0.001566 3.10309 5.99777 15.62058 0.008449 -0.000369 -0.005368 4.69091 19.65191 9.64922 0.007562 0.000106 -0.000638 2.81079 3.60485 18.35336 -0.002613 -0.004124 -0.003297 0.55751 22.51307 10.33766 0.001140 -0.006829 0.009571 5.96380 16.19795 15.51723 0.002725 -0.009508 -0.005021 6.66826 23.08069 11.22903 -0.001200 -0.004258 0.001566 -0.16623 14.91173 14.48890 0.006078 0.001300 -0.001612 2.04853 18.73072 15.62058 0.008449 -0.000369 -0.005368 5.74546 6.91895 9.64922 0.007562 0.000106 -0.000638 1.75623 16.33781 18.35336 -0.002613 -0.004124 -0.003297 4.52383 12.01203 19.96507 0.004235 0.000325 -0.007170 7.01836 3.46500 15.51723 0.002725 -0.009508 -0.005021 0.88833 2.17877 14.48890 0.006078 0.001300 -0.001612 3.46927 24.74499 19.96507 0.004235 0.000325 -0.007170 ----------------------------------------------------------------------------------- total drift: 0.011111 0.014413 0.029521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7092705501 eV energy without entropy= -1371.7092705501 energy(sigma->0) = -1371.70927055 d Force = 0.1553920E-02[ 0.134E-02, 0.177E-02] d Energy = 0.1576699E-02-0.228E-04 d Force = 0.4430886E+01[ 0.443E+01, 0.443E+01] d Ewald = 0.4430885E+01 0.904E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001577 1 .order -0.001554 -0.001765 -0.001343 (g-gl).g = 0.729E-02 g.g = 0.107E-01 gl.gl = 0.170E-01 g(Force) = 0.107E-01 g(Stress)= 0.000E+00 ortho = 0.460E-03 gamma = 0.42809 trial = 0.16172 opt step = 0.64688 (harmonic = 0.67581) maximal distance =0.00938631 next E = -1371.711382 (d E = -0.00369) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1264799E-02 (-0.1490587E+00) number of electron 1120.0000082 magnetization augmentation part 70.0713862 magnetization free energy = -0.135084450237E+04 energy without entropy= -0.135084450237E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3098974E-02 (-0.3619363E-02) number of electron 1120.0000082 magnetization augmentation part 70.0722999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 0.9180 free energy = -0.135084760134E+04 energy without entropy= -0.135084760134E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1731836E-03 (-0.8999358E-04) number of electron 1120.0000082 magnetization augmentation part 70.0718658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 1.0921 1.4879 free energy = -0.135084742816E+04 energy without entropy= -0.135084742816E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4864152E-04 (-0.5421209E-04) number of electron 1120.0000082 magnetization augmentation part 70.0714232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 2.0174 0.9607 0.9607 free energy = -0.135084737952E+04 energy without entropy= -0.135084737952E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.8957868E-06 (-0.9081135E-05) number of electron 1120.0000082 magnetization augmentation part 70.0714232 magnetization free energy = -0.135084737862E+04 energy without entropy= -0.135084737862E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4157 2 -42.8013 3 -43.4157 4 -42.8312 5 -42.9481 6 -42.9642 7 -42.7579 8 -42.8013 9 -42.6038 10 -42.8312 11 -42.9481 12 -43.0240 13 -42.9642 14 -42.7579 15 -42.6038 16 -43.0240 17 -98.0861 18 -98.8864 19 -98.7882 20 -98.1285 21 -98.0861 22 -98.6419 23 -98.8666 24 -98.8864 25 -98.7882 26 -98.1285 27 -98.9176 28 -98.6419 29 -98.8666 30 -98.5859 31 -98.9176 32 -98.5859 33 -77.6909 34 -77.8984 35 -77.9147 36 -77.2311 37 -78.8711 38 -77.6909 39 -78.2010 40 -78.5208 41 -78.3710 42 -78.5212 43 -77.6497 44 -78.4118 45 -78.4417 46 -77.4533 47 -78.5302 48 -78.0883 49 -77.9569 50 -77.8984 51 -78.3716 52 -78.4469 53 -77.9147 54 -78.3172 55 -78.6357 56 -78.4356 57 -78.3731 58 -77.8146 59 -77.2311 60 -77.9632 61 -78.1952 62 -78.6474 63 -78.6658 64 -78.9217 65 -78.6123 66 -78.6349 67 -78.4791 68 -78.0037 69 -78.8711 70 -78.8793 71 -79.2429 72 -78.6374 73 -78.7344 74 -78.8706 75 -78.1772 76 -78.2010 77 -78.5208 78 -78.1798 79 -78.3710 80 -78.5212 81 -77.6497 82 -78.5047 83 -78.4118 84 -78.4417 85 -77.4533 86 -78.4512 87 -78.5302 88 -78.0883 89 -77.9569 90 -78.5512 91 -78.3716 92 -78.4469 93 -78.1948 94 -78.3172 95 -78.6357 96 -78.3122 97 -78.4356 98 -78.3731 99 -77.8146 100 -78.3993 101 -77.9632 102 -78.1952 103 -77.9254 104 -78.6474 105 -78.8847 106 -78.4628 107 -78.5998 108 -78.6658 109 -78.9217 110 -78.6123 111 -78.7495 112 -78.6349 113 -78.4791 114 -78.0037 115 -78.9087 116 -78.8793 117 -79.2429 118 -79.1959 119 -78.6374 120 -78.7344 121 -78.8706 122 -78.6829 123 -78.1772 124 -78.6731 125 -78.1798 126 -78.5047 127 -78.4512 128 -78.5512 129 -78.1948 130 -78.3122 131 -78.3993 132 -77.9254 133 -78.8847 134 -78.4628 135 -78.5998 136 -78.7495 137 -78.9087 138 -79.1959 139 -78.6829 140 -78.6731 141 -42.6146 142 -42.1878 143 -41.9189 144 -42.3316 145 -41.9402 146 -42.1590 147 -41.4332 148 -41.6729 149 -42.4190 150 -42.3812 151 -41.9090 152 -41.9368 153 -41.7272 154 -42.4042 155 -41.8425 156 -41.1780 157 -42.6146 158 -42.1742 159 -42.4782 160 -42.1878 161 -42.1678 162 -42.5660 163 -41.6882 164 -42.1701 165 -42.8328 166 -42.1586 167 -42.1740 168 -41.7825 169 -41.6597 170 -42.2684 171 -41.9189 172 -42.6637 173 -42.3316 174 -42.3353 175 -41.4722 176 -42.7440 177 -42.1478 178 -40.8785 179 -41.9402 180 -42.1590 181 -41.4332 182 -41.8097 183 -41.6729 184 -42.4190 185 -42.3812 186 -42.3239 187 -41.9090 188 -41.9368 189 -41.7272 190 -42.1409 191 -42.4042 192 -41.8425 193 -41.1780 194 -42.3198 195 -42.1742 196 -42.4782 197 -42.6254 198 -42.1678 199 -42.5660 200 -42.7804 201 -41.6882 202 -42.1701 203 -42.8328 204 -42.2171 205 -42.1586 206 -42.1740 207 -41.7825 208 -41.9761 209 -41.6597 210 -42.2312 211 -42.2684 212 -42.2444 213 -42.6637 214 -42.3353 215 -41.4722 216 -42.7440 217 -42.1478 218 -40.8785 219 -41.8097 220 -42.3239 221 -42.1409 222 -42.3198 223 -42.6254 224 -42.7804 225 -42.2171 226 -41.9761 227 -42.2312 228 -42.2444 229 -39.3262 230 -38.6188 231 -38.8423 232 -38.7200 233 -38.7871 234 -39.3262 235 -39.1025 236 -38.6188 237 -38.8205 238 -38.8423 239 -38.7200 240 -38.7871 241 -38.7899 242 -39.1025 243 -38.8205 244 -38.7899 245 -96.6055 246 -96.4223 247 -97.0774 248 -96.7614 249 -96.7015 250 -96.6055 251 -97.4168 252 -96.4223 253 -97.2581 254 -97.0774 255 -96.7614 256 -96.7015 257 -96.1370 258 -97.4168 259 -97.2581 260 -96.1370 E-fermi : -3.4173 XC(G=0): -4.1913 alpha+bet : -3.4415 Fermi energy: -3.4173427910 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0291 2.00000 2 -32.0291 2.00000 3 -31.8205 2.00000 4 -31.8205 2.00000 5 -31.5711 2.00000 6 -31.5711 2.00000 7 -31.5553 2.00000 8 -31.5553 2.00000 9 -31.5238 2.00000 10 -31.5238 2.00000 11 -31.5131 2.00000 12 -31.5131 2.00000 13 -31.4440 2.00000 14 -31.4440 2.00000 15 -31.3404 2.00000 16 -31.3404 2.00000 17 -27.3278 2.00000 18 -27.3278 2.00000 19 -27.2971 2.00000 20 -27.2971 2.00000 21 -27.2568 2.00000 22 -27.2568 2.00000 23 -27.1345 2.00000 24 -27.1345 2.00000 25 -27.0351 2.00000 26 -27.0350 2.00000 27 -26.9684 2.00000 28 -26.9683 2.00000 29 -26.4873 2.00000 30 -26.4873 2.00000 31 -26.4279 2.00000 32 -26.4279 2.00000 33 -23.8826 2.00000 34 -23.8825 2.00000 35 -23.8650 2.00000 36 -23.8649 2.00000 37 -23.7491 2.00000 38 -23.7490 2.00000 39 -23.6794 2.00000 40 -23.6787 2.00000 41 -23.5982 2.00000 42 -23.5974 2.00000 43 -23.5827 2.00000 44 -23.5822 2.00000 45 -23.4975 2.00000 46 -23.4961 2.00000 47 -23.4635 2.00000 48 -23.4625 2.00000 49 -23.4467 2.00000 50 -23.4439 2.00000 51 -23.4377 2.00000 52 -23.4332 2.00000 53 -23.4032 2.00000 54 -23.4016 2.00000 55 -23.3869 2.00000 56 -23.3868 2.00000 57 -23.3348 2.00000 58 -23.3348 2.00000 59 -23.3053 2.00000 60 -23.3040 2.00000 61 -23.2872 2.00000 62 -23.2855 2.00000 63 -23.2596 2.00000 64 -23.2595 2.00000 65 -23.2399 2.00000 66 -23.2395 2.00000 67 -23.1935 2.00000 68 -23.1928 2.00000 69 -23.1669 2.00000 70 -23.1663 2.00000 71 -23.1092 2.00000 72 -23.1086 2.00000 73 -23.0840 2.00000 74 -23.0838 2.00000 75 -23.0741 2.00000 76 -23.0738 2.00000 77 -23.0726 2.00000 78 -23.0723 2.00000 79 -23.0592 2.00000 80 -23.0591 2.00000 81 -23.0493 2.00000 82 -23.0490 2.00000 83 -23.0220 2.00000 84 -23.0216 2.00000 85 -23.0141 2.00000 86 -23.0138 2.00000 87 -22.9917 2.00000 88 -22.9911 2.00000 89 -22.9791 2.00000 90 -22.9790 2.00000 91 -22.9044 2.00000 92 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1.05910 8.51463 11.79468 0.005221 -0.001864 0.001763 6.69749 17.07958 13.83549 0.006013 -0.005593 -0.012942 0.55829 1.13633 21.15986 0.000634 0.028432 0.000732 1.26403 8.37462 13.33305 0.001298 -0.003440 0.000144 6.35810 16.96848 12.30761 -0.012082 -0.012788 -0.020474 0.87922 2.56083 20.58826 -0.005442 -0.017538 0.013752 2.23695 8.22352 9.09518 -0.002610 -0.026574 -0.013225 2.98229 7.17221 8.18584 -0.023310 0.005544 -0.004604 0.59574 24.33890 11.61798 -0.011901 -0.013748 -0.010639 5.79029 14.27229 13.72937 -0.002622 -0.027388 -0.003329 0.27884 24.45757 13.14453 -0.002491 -0.010817 -0.012661 6.27232 12.77231 13.79818 -0.001044 -0.007504 -0.012458 5.02700 19.18474 18.42766 -0.008147 0.009561 0.013099 -0.02554 21.53117 19.64545 -0.006460 0.016605 0.007141 4.75156 20.75569 18.50216 0.000044 -0.012724 0.002906 0.18290 19.92246 19.96618 -0.009151 -0.010454 -0.015038 5.95466 19.88901 11.25535 0.020126 0.004498 0.009198 1.85282 5.47040 14.10961 0.000966 -0.003885 0.004798 6.03043 13.16633 20.47400 -0.034299 -0.019157 -0.003220 0.57852 14.95345 17.72654 0.028857 0.000322 0.024926 6.67479 21.17896 11.83679 -0.010201 -0.003476 -0.007989 1.06009 4.17842 13.63844 0.003258 0.008417 0.002399 6.49098 14.67032 20.89967 0.021472 0.006968 0.025598 -0.22802 14.31789 16.50956 -0.004044 -0.006684 -0.028150 1.61420 20.53977 16.53601 -0.017843 0.010750 0.004292 6.12374 4.88093 8.85657 -0.010120 -0.026702 0.007650 1.48302 18.26351 19.70941 -0.033836 0.029647 0.034902 4.80669 10.40551 18.28337 0.002359 -0.009031 0.012434 0.40039 20.83131 17.46854 0.007460 0.006952 0.019047 7.54459 4.55607 8.32611 0.046807 -0.002273 -0.014345 0.31301 18.06112 20.68953 0.040398 0.038380 -0.028090 6.26701 9.89172 18.46156 0.002001 -0.002402 0.020005 6.44903 23.45261 13.39847 -0.014611 -0.013468 0.010431 0.19931 2.34954 11.24453 -0.036025 0.011787 0.021010 -0.51546 11.61450 15.39912 0.019322 -0.001073 -0.008493 4.92213 23.60544 13.56112 -0.009368 -0.002678 0.006018 1.06291 1.57136 12.35408 -0.027896 0.028859 0.022971 0.61434 12.65075 15.04078 -0.002681 -0.023073 -0.001443 0.00454 21.24759 11.79468 0.005221 -0.001864 0.001763 7.75205 4.34662 13.83549 0.006013 -0.005593 -0.012942 -0.49627 13.86929 21.15986 0.000634 0.028432 0.000732 6.56439 14.58871 16.74462 -0.005233 0.031258 -0.011927 0.20947 21.10757 13.33305 0.001298 -0.003440 0.000144 7.41266 4.23553 12.30761 -0.012082 -0.012788 -0.020474 -0.17534 15.29379 20.58826 -0.005442 -0.017538 0.013752 6.18132 13.07631 16.97459 -0.002354 -0.014747 -0.000053 1.18239 20.95647 9.09518 -0.002610 -0.026574 -0.013225 5.04517 17.51596 16.88181 0.011300 -0.012849 0.002234 1.92774 19.90516 8.18584 -0.023310 0.005544 -0.004604 3.59941 18.02584 17.24029 -0.004207 0.004346 0.015942 6.84485 1.53933 13.72937 -0.002622 -0.027388 -0.003329 7.32688 0.03935 13.79818 -0.001044 -0.007504 -0.012458 6.08156 6.45178 18.42766 -0.008147 0.009561 0.013099 1.02901 8.79821 19.64545 -0.006460 0.016605 0.007141 5.80612 8.02274 18.50216 0.000044 -0.012724 0.002906 1.23746 7.18951 19.96618 -0.009151 -0.010454 -0.015038 1.63307 2.22049 17.72654 0.028857 0.000322 0.024926 0.82654 1.58494 16.50956 -0.004044 -0.006684 -0.028150 3.75213 23.13847 18.28337 0.002359 -0.009031 0.012434 5.21245 22.62467 18.46156 0.002001 -0.002402 0.020005 -1.57002 24.34745 15.39912 0.019322 -0.001073 -0.008493 -0.44021 25.38370 15.04078 -0.002681 -0.023073 -0.001443 7.61895 1.85576 16.74462 -0.005233 0.031258 -0.011927 7.23588 0.34336 16.97459 -0.002354 -0.014747 -0.000053 6.09973 4.78300 16.88181 0.011300 -0.012849 0.002234 4.65397 5.29289 17.24029 -0.004207 0.004346 0.015942 8.93700 7.89253 9.17796 -0.021459 0.012460 0.002637 4.73983 9.90105 10.31110 0.005808 0.003540 0.004097 5.82298 6.65921 14.08512 0.002371 0.000447 0.005511 1.92820 18.95897 11.25354 -0.000633 0.003796 0.000639 5.73056 2.56910 18.88487 -0.001091 -0.004714 0.002956 7.88244 20.62548 9.17796 -0.021459 0.012460 0.002637 -0.81141 17.45543 16.67110 -0.000255 0.000944 -0.003791 3.68528 22.63401 10.31110 0.005808 0.003540 0.004097 2.79124 15.68156 15.32219 -0.001177 -0.004098 0.000208 4.76842 19.39216 14.08512 0.002371 0.000447 0.005511 2.98276 6.22601 11.25354 -0.000633 0.003796 0.000639 4.67601 15.30205 18.88487 -0.001091 -0.004714 0.002956 1.79358 12.70294 18.99230 0.006943 -0.009332 -0.007296 0.24315 4.72247 16.67110 -0.000255 0.000944 -0.003791 3.84580 2.94861 15.32219 -0.001177 -0.004098 0.000208 0.73903 25.43589 18.99230 0.006943 -0.009332 -0.007296 1.61131 9.77874 10.33789 0.001862 -0.008714 0.010343 7.72151 10.34656 11.22938 -0.000466 -0.004111 0.000917 3.10300 5.99757 15.62019 0.008513 0.000104 -0.004010 4.69153 19.65239 9.65033 0.005433 -0.002324 -0.000539 2.81077 3.60555 18.35269 -0.002106 -0.003106 -0.001627 0.55675 22.51169 10.33789 0.001862 -0.008714 0.010343 5.96331 16.19636 15.51725 0.004407 -0.006984 -0.006842 6.66695 23.07951 11.22938 -0.000466 -0.004111 0.000917 -0.16604 14.91081 14.48977 0.005470 0.002947 -0.003441 2.04844 18.73052 15.62019 0.008513 0.000104 -0.004010 5.74608 6.91943 9.65033 0.005433 -0.002324 -0.000539 1.75622 16.33850 18.35269 -0.002106 -0.003106 -0.001627 4.52353 12.01154 19.96652 0.005724 0.003406 -0.007165 7.01787 3.46340 15.51725 0.004407 -0.006984 -0.006842 0.88852 2.17786 14.48977 0.005470 0.002947 -0.003441 3.46897 24.74450 19.96652 0.005724 0.003406 -0.007165 ----------------------------------------------------------------------------------- total drift: 0.015118 0.022177 -0.006372 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7120512001 eV energy without entropy= -1371.7120512001 energy(sigma->0) = -1371.71205120 d Force = 0.2707959E-02[ 0.139E-02, 0.403E-02] d Energy = 0.2780650E-02-0.727E-04 d Force = 0.1331116E+02[ 0.133E+02, 0.133E+02] d Ewald = 0.1331116E+02-0.620E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1192248E-01 (-0.5955491E+00) number of electron 1120.0000079 magnetization augmentation part 70.0702579 magnetization free energy = -0.135083545704E+04 energy without entropy= -0.135083545704E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1249786E-01 (-0.1445981E-01) number of electron 1120.0000079 magnetization augmentation part 70.0723887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9165 0.9165 free energy = -0.135084795490E+04 energy without entropy= -0.135084795490E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6813116E-03 (-0.3515357E-03) number of electron 1120.0000079 magnetization augmentation part 70.0711426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2961 1.0901 1.5021 free energy = -0.135084727359E+04 energy without entropy= -0.135084727359E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2154291E-03 (-0.2140897E-03) number of electron 1120.0000079 magnetization augmentation part 70.0701027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3104 2.0143 0.9584 0.9584 free energy = -0.135084705816E+04 energy without entropy= -0.135084705816E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.5914699E-05 (-0.3673441E-04) number of electron 1120.0000079 magnetization augmentation part 70.0701879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 2.4015 1.0392 1.0392 0.8414 free energy = -0.135084705224E+04 energy without entropy= -0.135084705224E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.8343210E-05 (-0.9773107E-05) number of electron 1120.0000079 magnetization augmentation part 70.0701879 magnetization free energy = -0.135084706059E+04 energy without entropy= -0.135084706059E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4234 2 -42.8030 3 -43.4234 4 -42.8230 5 -42.9415 6 -42.9611 7 -42.7531 8 -42.8030 9 -42.6178 10 -42.8230 11 -42.9415 12 -43.0249 13 -42.9611 14 -42.7531 15 -42.6178 16 -43.0249 17 -98.0908 18 -98.8841 19 -98.7819 20 -98.1385 21 -98.0908 22 -98.6410 23 -98.8681 24 -98.8841 25 -98.7819 26 -98.1385 27 -98.9169 28 -98.6410 29 -98.8681 30 -98.5816 31 -98.9169 32 -98.5816 33 -77.6926 34 -77.9028 35 -77.9359 36 -77.2158 37 -78.8775 38 -77.6926 39 -78.1983 40 -78.5266 41 -78.3643 42 -78.5357 43 -77.6623 44 -78.4068 45 -78.4200 46 -77.4530 47 -78.5271 48 -78.0772 49 -77.9581 50 -77.9028 51 -78.3664 52 -78.4473 53 -77.9359 54 -78.3146 55 -78.6282 56 -78.4431 57 -78.3679 58 -77.8397 59 -77.2158 60 -77.9699 61 -78.2020 62 -78.6509 63 -78.6665 64 -78.9251 65 -78.6266 66 -78.6315 67 -78.4736 68 -77.9961 69 -78.8775 70 -78.8758 71 -79.2520 72 -78.6426 73 -78.7391 74 -78.8831 75 -78.1671 76 -78.1983 77 -78.5266 78 -78.1614 79 -78.3643 80 -78.5357 81 -77.6623 82 -78.5100 83 -78.4068 84 -78.4200 85 -77.4530 86 -78.4525 87 -78.5271 88 -78.0772 89 -77.9581 90 -78.5378 91 -78.3664 92 -78.4473 93 -78.1964 94 -78.3146 95 -78.6282 96 -78.3130 97 -78.4431 98 -78.3679 99 -77.8397 100 -78.4022 101 -77.9699 102 -78.2020 103 -77.9288 104 -78.6509 105 -78.8790 106 -78.4659 107 -78.5974 108 -78.6665 109 -78.9251 110 -78.6266 111 -78.7553 112 -78.6315 113 -78.4736 114 -77.9961 115 -78.9116 116 -78.8758 117 -79.2520 118 -79.1997 119 -78.6426 120 -78.7391 121 -78.8831 122 -78.6882 123 -78.1671 124 -78.6767 125 -78.1614 126 -78.5100 127 -78.4525 128 -78.5378 129 -78.1964 130 -78.3130 131 -78.4022 132 -77.9288 133 -78.8790 134 -78.4659 135 -78.5974 136 -78.7553 137 -78.9116 138 -79.1997 139 -78.6882 140 -78.6767 141 -42.6250 142 -42.1840 143 -41.9393 144 -42.3374 145 -41.9320 146 -42.1609 147 -41.4589 148 -41.6754 149 -42.4179 150 -42.3963 151 -41.9005 152 -41.9140 153 -41.6910 154 -42.4016 155 -41.8572 156 -41.1292 157 -42.6250 158 -42.1715 159 -42.5129 160 -42.1840 161 -42.1566 162 -42.5822 163 -41.6916 164 -42.1649 165 -42.8461 166 -42.1692 167 -42.1908 168 -41.7993 169 -41.6332 170 -42.2500 171 -41.9393 172 -42.6478 173 -42.3374 174 -42.3209 175 -41.4743 176 -42.7501 177 -42.1509 178 -40.8769 179 -41.9320 180 -42.1609 181 -41.4589 182 -41.8161 183 -41.6754 184 -42.4179 185 -42.3963 186 -42.3370 187 -41.9005 188 -41.9140 189 -41.6910 190 -42.1479 191 -42.4016 192 -41.8572 193 -41.1292 194 -42.3345 195 -42.1715 196 -42.5129 197 -42.6224 198 -42.1566 199 -42.5822 200 -42.7671 201 -41.6916 202 -42.1649 203 -42.8461 204 -42.2432 205 -42.1692 206 -42.1909 207 -41.7993 208 -41.9778 209 -41.6332 210 -42.2369 211 -42.2500 212 -42.2444 213 -42.6478 214 -42.3209 215 -41.4743 216 -42.7501 217 -42.1509 218 -40.8769 219 -41.8161 220 -42.3370 221 -42.1479 222 -42.3345 223 -42.6224 224 -42.7671 225 -42.2432 226 -41.9778 227 -42.2369 228 -42.2444 229 -39.3163 230 -38.6154 231 -38.8463 232 -38.7233 233 -38.7940 234 -39.3163 235 -39.1086 236 -38.6154 237 -38.8225 238 -38.8463 239 -38.7233 240 -38.7940 241 -38.7911 242 -39.1086 243 -38.8225 244 -38.7911 245 -96.6043 246 -96.4175 247 -97.0792 248 -96.7635 249 -96.7068 250 -96.6043 251 -97.4217 252 -96.4175 253 -97.2686 254 -97.0792 255 -96.7635 256 -96.7068 257 -96.1368 258 -97.4217 259 -97.2686 260 -96.1368 E-fermi : -3.4193 XC(G=0): -4.1920 alpha+bet : -3.4415 Fermi energy: -3.4193416570 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0195 2.00000 2 -32.0195 2.00000 3 -31.8266 2.00000 4 -31.8266 2.00000 5 -31.5750 2.00000 6 -31.5750 2.00000 7 -31.5574 2.00000 8 -31.5574 2.00000 9 -31.5266 2.00000 10 -31.5266 2.00000 11 -31.5181 2.00000 12 -31.5181 2.00000 13 -31.4470 2.00000 14 -31.4470 2.00000 15 -31.3371 2.00000 16 -31.3371 2.00000 17 -27.3282 2.00000 18 -27.3282 2.00000 19 -27.2980 2.00000 20 -27.2980 2.00000 21 -27.2582 2.00000 22 -27.2582 2.00000 23 -27.1264 2.00000 24 -27.1264 2.00000 25 -27.0375 2.00000 26 -27.0375 2.00000 27 -26.9713 2.00000 28 -26.9713 2.00000 29 -26.4946 2.00000 30 -26.4946 2.00000 31 -26.4220 2.00000 32 -26.4220 2.00000 33 -23.9034 2.00000 34 -23.9034 2.00000 35 -23.8618 2.00000 36 -23.8617 2.00000 37 -23.7425 2.00000 38 -23.7424 2.00000 39 -23.6865 2.00000 40 -23.6857 2.00000 41 -23.6126 2.00000 42 -23.6117 2.00000 43 -23.5845 2.00000 44 -23.5841 2.00000 45 -23.5019 2.00000 46 -23.5006 2.00000 47 -23.4663 2.00000 48 -23.4655 2.00000 49 -23.4538 2.00000 50 -23.4521 2.00000 51 -23.4404 2.00000 52 -23.4374 2.00000 53 -23.3992 2.00000 54 -23.3980 2.00000 55 -23.3802 2.00000 56 -23.3800 2.00000 57 -23.3441 2.00000 58 -23.3440 2.00000 59 -23.3083 2.00000 60 -23.3066 2.00000 61 -23.2968 2.00000 62 -23.2945 2.00000 63 -23.2516 2.00000 64 -23.2515 2.00000 65 -23.2346 2.00000 66 -23.2344 2.00000 67 -23.1939 2.00000 68 -23.1929 2.00000 69 -23.1840 2.00000 70 -23.1829 2.00000 71 -23.1098 2.00000 72 -23.1095 2.00000 73 -23.0859 2.00000 74 -23.0859 2.00000 75 -23.0766 2.00000 76 -23.0759 2.00000 77 -23.0716 2.00000 78 -23.0706 2.00000 79 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11.24431 -0.110799 0.061809 0.012892 7.16597 0.20801 10.66566 0.040433 0.031408 -0.030361 5.97584 10.86938 13.55981 -0.005741 0.003508 0.013266 0.00369 14.31839 12.36010 -0.022368 0.012759 0.082144 1.05762 8.51306 11.79607 0.010864 0.002796 0.002619 6.69842 17.07669 13.83578 0.010157 0.008226 -0.046396 0.56201 1.13892 21.16047 -0.001299 0.019488 0.003621 1.26226 8.37154 13.33510 0.007803 0.008082 0.006382 6.35824 16.96736 12.30801 -0.041402 -0.039351 -0.054656 0.88167 2.56180 20.58752 -0.003945 0.001810 0.012036 2.23593 8.22391 9.09347 -0.012333 -0.082473 -0.034158 2.97862 7.17294 8.17980 -0.056432 0.007043 0.016714 0.59896 24.33960 11.61696 -0.020723 -0.046878 -0.054188 5.78993 14.27016 13.73293 -0.007685 -0.069967 -0.024238 0.27992 24.45718 13.14194 -0.008268 -0.015031 -0.002698 6.27390 12.76923 13.79538 -0.018716 0.003745 -0.022071 5.02939 19.18499 18.42739 -0.009416 0.015326 0.020138 -0.02654 21.53359 19.64950 0.006843 0.037268 0.008282 4.75206 20.75538 18.50293 -0.002272 -0.007299 0.002678 0.18451 19.92423 19.96633 0.004451 -0.022026 -0.014642 5.95468 19.88675 11.25649 0.034565 0.008486 0.024654 1.85424 5.46834 14.10876 -0.000393 -0.001914 0.005796 6.03314 13.16637 20.47545 -0.066465 -0.047613 -0.002826 0.57825 14.95435 17.72821 0.037831 0.003215 0.014364 6.67453 21.17620 11.83819 -0.008025 0.007067 -0.005842 1.06046 4.17628 13.63845 0.007191 0.035277 -0.002844 6.49343 14.66836 20.90366 0.018046 0.015640 0.025025 -0.22753 14.31742 16.51063 -0.001935 -0.000416 -0.047956 1.61237 20.53937 16.53617 -0.028774 0.032080 0.015141 6.12017 4.88098 8.85898 0.039458 -0.078006 -0.022645 1.48528 18.26443 19.70731 -0.088724 0.093410 0.113502 4.80651 10.40455 18.28436 -0.009265 -0.001806 0.017657 0.40331 20.83390 17.47441 0.001072 0.009286 0.023678 7.54125 4.55803 8.32587 0.110502 0.036121 -0.032994 0.31312 18.05942 20.68841 0.133930 0.149561 -0.066167 6.26585 9.89181 18.46335 0.052038 0.003752 0.051899 6.44929 23.45283 13.40053 -0.022354 -0.013449 0.015777 0.19997 2.35478 11.24431 -0.110799 0.061809 0.012892 -0.51503 11.61652 15.39582 0.055210 -0.000465 -0.022511 4.92128 23.60233 13.55981 -0.005741 0.003508 0.013266 1.05825 1.58544 12.36010 -0.022368 0.012759 0.082144 0.61956 12.65049 15.04026 -0.018521 -0.084960 -0.003384 0.00307 21.24601 11.79607 0.010864 0.002796 0.002619 7.75297 4.34374 13.83578 0.010157 0.008226 -0.046396 -0.49255 13.87188 21.16047 -0.001299 0.019488 0.003621 6.56453 14.58699 16.74659 -0.018599 0.077142 -0.064670 0.20770 21.10450 13.33510 0.007803 0.008082 0.006382 7.41280 4.23440 12.30801 -0.041402 -0.039351 -0.054656 -0.17289 15.29475 20.58752 -0.003945 0.001810 0.012036 6.18096 13.07432 16.97678 -0.001511 -0.004761 -0.009908 1.18137 20.95687 9.09347 -0.012333 -0.082473 -0.034158 5.04580 17.51482 16.88164 0.010469 -0.014892 -0.001263 1.92407 19.90590 8.17980 -0.056432 0.007043 0.016714 3.59976 18.02400 17.24209 0.013305 0.001139 0.020828 6.84449 1.53720 13.73293 -0.007685 -0.069967 -0.024238 7.32846 0.03627 13.79538 -0.018716 0.003745 -0.022071 6.08395 6.45204 18.42739 -0.009416 0.015326 0.020138 1.02802 8.80064 19.64950 0.006843 0.037268 0.008282 5.80662 8.02242 18.50293 -0.002272 -0.007299 0.002678 1.23907 7.19128 19.96633 0.004451 -0.022026 -0.014642 1.63281 2.22140 17.72821 0.037831 0.003215 0.014364 0.82703 1.58447 16.51063 -0.001935 -0.000416 -0.047956 3.75195 23.13750 18.28436 -0.009265 -0.001806 0.017657 5.21129 22.62476 18.46335 0.052038 0.003752 0.051899 -1.56959 24.34948 15.39582 0.055210 -0.000465 -0.022511 -0.43500 25.38344 15.04026 -0.018521 -0.084960 -0.003384 7.61909 1.85403 16.74659 -0.018599 0.077142 -0.064670 7.23552 0.34137 16.97678 -0.001511 -0.004761 -0.009908 6.10036 4.78187 16.88164 0.010469 -0.014892 -0.001263 4.65432 5.29104 17.24209 0.013305 0.001139 0.020828 8.93297 7.89096 9.17979 -0.014053 0.016794 -0.001432 4.73830 9.89981 10.31087 0.004867 0.006281 0.002574 5.82255 6.65855 14.08693 0.003673 0.000403 0.003146 1.92704 18.96065 11.25348 -0.002030 0.002533 -0.008671 5.73189 2.56869 18.88733 -0.006083 -0.005471 -0.000366 7.87841 20.62391 9.17979 -0.014053 0.016794 -0.001432 -0.81314 17.45653 16.67100 0.003809 0.001689 -0.006045 3.68374 22.63277 10.31087 0.004867 0.006281 0.002574 2.79139 15.68098 15.32049 -0.002394 -0.001140 0.002814 4.76799 19.39150 14.08693 0.003673 0.000403 0.003146 2.98160 6.22770 11.25348 -0.002030 0.002533 -0.008671 4.67733 15.30165 18.88733 -0.006083 -0.005471 -0.000366 1.79416 12.70133 18.99278 0.010575 -0.010925 -0.010669 0.24142 4.72358 16.67100 0.003809 0.001689 -0.006045 3.84595 2.94802 15.32049 -0.002394 -0.001140 0.002814 0.73960 25.43429 18.99278 0.010575 -0.010925 -0.010669 1.60980 9.77598 10.33835 0.002375 -0.007854 0.010211 7.71888 10.34419 11.23007 0.000985 -0.003184 0.000840 3.10282 5.99718 15.61939 0.007299 0.002156 -0.000833 4.69277 19.65335 9.65257 -0.000292 -0.006815 0.000741 2.81074 3.60695 18.35136 -0.000427 -0.000687 0.001651 0.55524 22.50894 10.33835 0.002375 -0.007854 0.010211 5.96234 16.19317 15.51730 0.007630 -0.000381 -0.010733 6.66432 23.07715 11.23007 0.000985 -0.003184 0.000840 -0.16566 14.90898 14.49150 0.003699 0.009250 -0.007621 2.04826 18.73013 15.61939 0.007299 0.002156 -0.000833 5.74733 6.92040 9.65257 -0.000292 -0.006815 0.000741 1.75619 16.33990 18.35136 -0.000427 -0.000687 0.001651 4.52293 12.01057 19.96940 0.007196 0.008358 -0.008501 7.01690 3.46022 15.51730 0.007630 -0.000381 -0.010733 0.88890 2.17602 14.49150 0.003699 0.009250 -0.007621 3.46838 24.74352 19.96940 0.007196 0.008358 -0.008501 ----------------------------------------------------------------------------------- total drift: 0.014295 0.023262 0.039672 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7089661409 eV energy without entropy= -1371.7089661409 energy(sigma->0) = -1371.70896614 d Force =-0.3150357E-02[-0.908E-02, 0.278E-02] d Energy =-0.3085059E-02-0.653E-04 d Force = 0.2670570E+02[ 0.268E+02, 0.267E+02] d Ewald = 0.2670568E+02 0.210E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5513380E-02 (-0.3489678E+00) number of electron 1120.0000082 magnetization augmentation part 70.0718916 magnetization free energy = -0.135084153886E+04 energy without entropy= -0.135084153886E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7307084E-02 (-0.8477397E-02) number of electron 1120.0000082 magnetization augmentation part 70.0710145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9078 0.9078 free energy = -0.135084884595E+04 energy without entropy= -0.135084884595E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3948189E-03 (-0.2145547E-03) number of electron 1120.0000082 magnetization augmentation part 70.0709325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 1.1242 1.4253 free energy = -0.135084845113E+04 energy without entropy= -0.135084845113E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1095820E-03 (-0.1280778E-03) number of electron 1120.0000082 magnetization augmentation part 70.0713143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2989 1.9831 0.9569 0.9569 free energy = -0.135084834154E+04 energy without entropy= -0.135084834154E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.9151699E-06 (-0.2049690E-04) number of electron 1120.0000082 magnetization augmentation part 70.0712701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 2.3868 1.0367 1.0367 0.8448 free energy = -0.135084834246E+04 energy without entropy= -0.135084834246E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5754991E-05 (-0.5683630E-05) number of electron 1120.0000082 magnetization augmentation part 70.0712701 magnetization free energy = -0.135084834822E+04 energy without entropy= -0.135084834822E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4184 2 -42.8017 3 -43.4184 4 -42.8281 5 -42.9459 6 -42.9637 7 -42.7565 8 -42.8017 9 -42.6105 10 -42.8281 11 -42.9459 12 -43.0236 13 -42.9637 14 -42.7565 15 -42.6105 16 -43.0236 17 -98.0865 18 -98.8861 19 -98.7854 20 -98.1336 21 -98.0865 22 -98.6411 23 -98.8676 24 -98.8861 25 -98.7854 26 -98.1336 27 -98.9177 28 -98.6411 29 -98.8676 30 -98.5855 31 -98.9177 32 -98.5855 33 -77.6910 34 -77.8994 35 -77.9194 36 -77.2270 37 -78.8729 38 -77.6910 39 -78.1997 40 -78.5222 41 -78.3694 42 -78.5234 43 -77.6555 44 -78.4105 45 -78.4358 46 -77.4565 47 -78.5296 48 -78.0837 49 -77.9594 50 -77.8994 51 -78.3697 52 -78.4476 53 -77.9194 54 -78.3160 55 -78.6350 56 -78.4373 57 -78.3709 58 -77.8234 59 -77.2270 60 -77.9642 61 -78.1976 62 -78.6485 63 -78.6652 64 -78.9237 65 -78.6188 66 -78.6337 67 -78.4762 68 -78.0027 69 -78.8729 70 -78.8778 71 -79.2464 72 -78.6381 73 -78.7364 74 -78.8773 75 -78.1724 76 -78.1997 77 -78.5222 78 -78.1760 79 -78.3694 80 -78.5234 81 -77.6555 82 -78.5059 83 -78.4105 84 -78.4358 85 -77.4565 86 -78.4516 87 -78.5296 88 -78.0837 89 -77.9594 90 -78.5485 91 -78.3697 92 -78.4476 93 -78.1953 94 -78.3160 95 -78.6350 96 -78.3125 97 -78.4373 98 -78.3709 99 -77.8234 100 -78.4007 101 -77.9642 102 -78.1976 103 -77.9267 104 -78.6485 105 -78.8835 106 -78.4641 107 -78.5999 108 -78.6652 109 -78.9237 110 -78.6188 111 -78.7533 112 -78.6337 113 -78.4762 114 -78.0027 115 -78.9094 116 -78.8778 117 -79.2464 118 -79.1968 119 -78.6381 120 -78.7364 121 -78.8773 122 -78.6862 123 -78.1724 124 -78.6755 125 -78.1760 126 -78.5059 127 -78.4516 128 -78.5485 129 -78.1953 130 -78.3125 131 -78.4007 132 -77.9267 133 -78.8835 134 -78.4641 135 -78.5999 136 -78.7533 137 -78.9094 138 -79.1968 139 -78.6862 140 -78.6755 141 -42.6172 142 -42.1872 143 -41.9240 144 -42.3329 145 -41.9372 146 -42.1607 147 -41.4422 148 -41.6722 149 -42.4206 150 -42.3884 151 -41.9062 152 -41.9296 153 -41.7197 154 -42.4028 155 -41.8436 156 -41.1673 157 -42.6172 158 -42.1719 159 -42.4886 160 -42.1872 161 -42.1644 162 -42.5728 163 -41.6881 164 -42.1703 165 -42.8399 166 -42.1606 167 -42.1793 168 -41.7909 169 -41.6508 170 -42.2613 171 -41.9240 172 -42.6598 173 -42.3329 174 -42.3318 175 -41.4733 176 -42.7459 177 -42.1486 178 -40.8785 179 -41.9372 180 -42.1607 181 -41.4422 182 -41.8141 183 -41.6722 184 -42.4206 185 -42.3884 186 -42.3296 187 -41.9062 188 -41.9296 189 -41.7197 190 -42.1426 191 -42.4028 192 -41.8436 193 -41.1673 194 -42.3234 195 -42.1719 196 -42.4886 197 -42.6244 198 -42.1644 199 -42.5728 200 -42.7778 201 -41.6881 202 -42.1703 203 -42.8399 204 -42.2254 205 -42.1606 206 -42.1793 207 -41.7909 208 -41.9783 209 -41.6508 210 -42.2347 211 -42.2613 212 -42.2459 213 -42.6598 214 -42.3318 215 -41.4733 216 -42.7459 217 -42.1486 218 -40.8785 219 -41.8141 220 -42.3296 221 -42.1426 222 -42.3234 223 -42.6244 224 -42.7778 225 -42.2254 226 -41.9783 227 -42.2347 228 -42.2459 229 -39.3206 230 -38.6168 231 -38.8438 232 -38.7207 233 -38.7915 234 -39.3206 235 -39.1063 236 -38.6168 237 -38.8225 238 -38.8438 239 -38.7207 240 -38.7915 241 -38.7917 242 -39.1063 243 -38.8225 244 -38.7917 245 -96.6038 246 -96.4200 247 -97.0786 248 -96.7603 249 -96.7048 250 -96.6038 251 -97.4197 252 -96.4200 253 -97.2623 254 -97.0786 255 -96.7603 256 -96.7048 257 -96.1387 258 -97.4197 259 -97.2623 260 -96.1387 E-fermi : -3.4044 XC(G=0): -4.1868 alpha+bet : -3.4415 Fermi energy: -3.4044301642 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0235 2.00000 2 -32.0235 2.00000 3 -31.8243 2.00000 4 -31.8243 2.00000 5 -31.5725 2.00000 6 -31.5725 2.00000 7 -31.5573 2.00000 8 -31.5573 2.00000 9 -31.5261 2.00000 10 -31.5261 2.00000 11 -31.5168 2.00000 12 -31.5168 2.00000 13 -31.4447 2.00000 14 -31.4447 2.00000 15 -31.3384 2.00000 16 -31.3384 2.00000 17 -27.3280 2.00000 18 -27.3280 2.00000 19 -27.2981 2.00000 20 -27.2981 2.00000 21 -27.2572 2.00000 22 -27.2572 2.00000 23 -27.1312 2.00000 24 -27.1312 2.00000 25 -27.0353 2.00000 26 -27.0353 2.00000 27 -26.9689 2.00000 28 -26.9689 2.00000 29 -26.4919 2.00000 30 -26.4919 2.00000 31 -26.4262 2.00000 32 -26.4262 2.00000 33 -23.8889 2.00000 34 -23.8888 2.00000 35 -23.8649 2.00000 36 -23.8648 2.00000 37 -23.7471 2.00000 38 -23.7470 2.00000 39 -23.6814 2.00000 40 -23.6805 2.00000 41 -23.6053 2.00000 42 -23.6044 2.00000 43 -23.5843 2.00000 44 -23.5838 2.00000 45 -23.4989 2.00000 46 -23.4975 2.00000 47 -23.4651 2.00000 48 -23.4641 2.00000 49 -23.4500 2.00000 50 -23.4477 2.00000 51 -23.4398 2.00000 52 -23.4360 2.00000 53 -23.4021 2.00000 54 -23.4007 2.00000 55 -23.3850 2.00000 56 -23.3849 2.00000 57 -23.3392 2.00000 58 -23.3392 2.00000 59 -23.3055 2.00000 60 -23.3040 2.00000 61 -23.2897 2.00000 62 -23.2878 2.00000 63 -23.2561 2.00000 64 -23.2560 2.00000 65 -23.2389 2.00000 66 -23.2386 2.00000 67 -23.1928 2.00000 68 -23.1921 2.00000 69 -23.1740 2.00000 70 -23.1733 2.00000 71 -23.1092 2.00000 72 -23.1087 2.00000 73 -23.0844 2.00000 74 -23.0842 2.00000 75 -23.0746 2.00000 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0.007973 7.50365 10.71971 13.39895 -0.016182 -0.013676 0.011218 -0.85510 15.08372 11.24447 -0.054108 0.024115 0.018963 7.16561 0.20901 10.66836 0.024479 0.013084 -0.019974 5.97649 10.87176 13.56082 -0.008537 -0.001297 0.007885 0.00726 14.30761 12.35549 -0.026876 0.025067 0.036697 1.05875 8.51426 11.79501 0.006592 -0.000614 0.001547 6.69771 17.07890 13.83555 0.006976 -0.002310 -0.021039 0.55916 1.13694 21.16000 0.000367 0.026266 0.001539 1.26362 8.37390 13.33353 0.002833 -0.000703 0.001664 6.35813 16.96822 12.30770 -0.018971 -0.019079 -0.028623 0.87979 2.56106 20.58809 -0.005051 -0.013158 0.013403 2.23671 8.22361 9.09478 -0.005018 -0.039925 -0.018548 2.98143 7.17238 8.18442 -0.031406 0.005987 -0.000096 0.59650 24.33907 11.61774 -0.013932 -0.021869 -0.020822 5.79020 14.27179 13.73020 -0.004054 -0.037509 -0.008109 0.27909 24.45748 13.14392 -0.003836 -0.011978 -0.010192 6.27269 12.77159 13.79752 -0.005120 -0.005522 -0.014701 5.02756 19.18480 18.42759 -0.008258 0.011631 0.015000 -0.02578 21.53173 19.64640 -0.003230 0.021458 0.007439 4.75168 20.75562 18.50234 -0.000494 -0.011301 0.002929 0.18328 19.92288 19.96622 -0.006017 -0.012676 -0.015136 5.95467 19.88848 11.25562 0.023311 0.005383 0.012549 1.85315 5.46992 14.10941 0.000852 -0.003361 0.005272 6.03107 13.16634 20.47434 -0.042269 -0.026401 -0.003175 0.57845 14.95366 17.72693 0.031125 0.000948 0.022345 6.67473 21.17832 11.83712 -0.009778 -0.000877 -0.007398 1.06018 4.17792 13.63844 0.004226 0.014979 0.001173 6.49155 14.66986 20.90061 0.020645 0.008757 0.025655 -0.22790 14.31778 16.50981 -0.003497 -0.005379 -0.032872 1.61377 20.53968 16.53605 -0.020615 0.016311 0.007028 6.12290 4.88094 8.85714 0.001372 -0.038777 0.000503 1.48355 18.26373 19.70892 -0.046664 0.045031 0.053295 4.80665 10.40529 18.28360 -0.000336 -0.007659 0.013409 0.40107 20.83192 17.46992 0.005522 0.007453 0.020251 7.54381 4.55653 8.32606 0.061904 0.006852 -0.018887 0.31303 18.06072 20.68927 0.062845 0.065111 -0.037090 6.26674 9.89174 18.46198 0.013721 -0.001016 0.027462 6.44909 23.45266 13.39895 -0.016182 -0.013676 0.011218 0.19946 2.35077 11.24447 -0.054108 0.024115 0.018963 -0.51536 11.61497 15.39835 0.027450 -0.001189 -0.011924 4.92193 23.60472 13.56082 -0.008537 -0.001297 0.007885 1.06182 1.57465 12.35549 -0.026876 0.025067 0.036697 0.61557 12.65069 15.04066 -0.006136 -0.038090 -0.001810 0.00420 21.24722 11.79501 0.006592 -0.000614 0.001547 7.75227 4.34595 13.83555 0.006976 -0.002310 -0.021039 -0.49540 13.86989 21.16000 0.000367 0.026266 0.001539 6.56442 14.58831 16.74508 -0.008430 0.041875 -0.024303 0.20906 21.10685 13.33353 0.002833 -0.000703 0.001664 7.41269 4.23526 12.30770 -0.018971 -0.019079 -0.028623 -0.17477 15.29401 20.58809 -0.005051 -0.013158 0.013403 6.18124 13.07585 16.97511 -0.002554 -0.012977 -0.002613 1.18215 20.95656 9.09478 -0.005018 -0.039925 -0.018548 5.04532 17.51569 16.88177 0.010975 -0.013193 0.001470 1.92688 19.90533 8.18442 -0.031406 0.005987 -0.000096 3.59950 18.02541 17.24072 -0.000489 0.003849 0.016904 6.84476 1.53883 13.73020 -0.004054 -0.037509 -0.008109 7.32725 0.03863 13.79752 -0.005120 -0.005522 -0.014701 6.08212 6.45184 18.42759 -0.008258 0.011631 0.015000 1.02878 8.79878 19.64640 -0.003230 0.021458 0.007439 5.80624 8.02266 18.50234 -0.000494 -0.011301 0.002929 1.23784 7.18992 19.96622 -0.006017 -0.012676 -0.015136 1.63301 2.22071 17.72693 0.031125 0.000948 0.022345 0.82665 1.58483 16.50981 -0.003497 -0.005379 -0.032872 3.75209 23.13824 18.28360 -0.000336 -0.007659 0.013409 5.21218 22.62469 18.46198 0.013721 -0.001016 0.027462 -1.56992 24.34793 15.39835 0.027450 -0.001189 -0.011924 -0.43899 25.38364 15.04066 -0.006136 -0.038090 -0.001810 7.61898 1.85536 16.74508 -0.008430 0.041875 -0.024303 7.23579 0.34289 16.97511 -0.002554 -0.012977 -0.002613 6.09988 4.78274 16.88177 0.010975 -0.013193 0.001470 4.65405 5.29245 17.24072 -0.000489 0.003849 0.016904 8.93606 7.89216 9.17839 -0.019801 0.013666 0.002155 4.73947 9.90076 10.31105 0.005388 0.003563 0.003448 5.82288 6.65905 14.08554 0.002573 0.000339 0.004947 1.92793 18.95936 11.25352 -0.001257 0.004218 -0.001758 5.73087 2.56900 18.88544 -0.002102 -0.004904 0.002169 7.88150 20.62512 9.17839 -0.019801 0.013666 0.002155 -0.81182 17.45569 16.67108 0.000898 0.001026 -0.004216 3.68492 22.63372 10.31105 0.005388 0.003563 0.003448 2.79128 15.68143 15.32180 -0.001548 -0.003969 0.000224 4.76832 19.39201 14.08554 0.002573 0.000339 0.004947 2.98249 6.22641 11.25352 -0.001257 0.004218 -0.001758 4.67632 15.30196 18.88544 -0.002102 -0.004904 0.002169 1.79372 12.70256 18.99241 0.008011 -0.010263 -0.008076 0.24274 4.72273 16.67108 0.000898 0.001026 -0.004216 3.84584 2.94847 15.32180 -0.001548 -0.003969 0.000224 0.73916 25.43552 18.99241 0.008011 -0.010263 -0.008076 1.61095 9.77809 10.33800 0.002224 -0.008030 0.011598 7.72089 10.34600 11.22954 -0.000126 -0.004372 0.001111 3.10296 5.99748 15.62000 0.008174 0.000006 -0.003286 4.69182 19.65261 9.65086 0.004027 -0.003173 0.001348 2.81077 3.60588 18.35238 -0.002112 -0.002513 -0.000740 0.55640 22.51105 10.33800 0.002224 -0.008030 0.011598 5.96309 16.19561 15.51726 0.005256 -0.005272 -0.007105 6.66633 23.07896 11.22954 -0.000126 -0.004372 0.001111 -0.16595 14.91038 14.49018 0.004552 0.004708 -0.003897 2.04840 18.73043 15.62000 0.008174 0.000006 -0.003286 5.74638 6.91966 9.65086 0.004027 -0.003173 0.001348 1.75621 16.33883 18.35238 -0.002112 -0.002513 -0.000740 4.52339 12.01131 19.96719 0.006592 0.005068 -0.007046 7.01764 3.46266 15.51726 0.005256 -0.005272 -0.007105 0.88861 2.17743 14.49018 0.004552 0.004708 -0.003897 3.46883 24.74427 19.96719 0.006592 0.005068 -0.007046 ----------------------------------------------------------------------------------- total drift: 0.031831 0.023334 -0.009724 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7123772732 eV energy without entropy= -1371.7123772732 energy(sigma->0) = -1371.71237727 d Force = 0.3391705E-02[-0.167E-03, 0.695E-02] d Energy = 0.3411132E-02-0.194E-04 d Force =-0.2046158E+02[-0.204E+02,-0.205E+02] d Ewald =-0.2046157E+02-0.875E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1852399E-02 (-0.1947297E-01) number of electron 1120.0000081 magnetization augmentation part 70.0714931 magnetization free energy = -0.135085019486E+04 energy without entropy= -0.135085019486E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4022191E-03 (-0.4659976E-03) number of electron 1120.0000081 magnetization augmentation part 70.0716527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9388 0.9388 free energy = -0.135085059708E+04 energy without entropy= -0.135085059708E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2656058E-04 (-0.1160959E-04) number of electron 1120.0000081 magnetization augmentation part 70.0714921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 1.0299 1.6600 free energy = -0.135085057052E+04 energy without entropy= -0.135085057052E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5065769E-05 (-0.8290812E-05) number of electron 1120.0000081 magnetization augmentation part 70.0714921 magnetization free energy = -0.135085056545E+04 energy without entropy= -0.135085056545E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4174 2 -42.8005 3 -43.4174 4 -42.8284 5 -42.9444 6 -42.9654 7 -42.7545 8 -42.8005 9 -42.6092 10 -42.8284 11 -42.9444 12 -43.0230 13 -42.9654 14 -42.7545 15 -42.6092 16 -43.0230 17 -98.0870 18 -98.8854 19 -98.7856 20 -98.1334 21 -98.0870 22 -98.6409 23 -98.8662 24 -98.8854 25 -98.7856 26 -98.1334 27 -98.9179 28 -98.6409 29 -98.8662 30 -98.5842 31 -98.9179 32 -98.5842 33 -77.6905 34 -77.8985 35 -77.9166 36 -77.2316 37 -78.8734 38 -77.6905 39 -78.1987 40 -78.5214 41 -78.3690 42 -78.5229 43 -77.6533 44 -78.4095 45 -78.4363 46 -77.4588 47 -78.5305 48 -78.0842 49 -77.9621 50 -77.8985 51 -78.3691 52 -78.4464 53 -77.9166 54 -78.3169 55 -78.6331 56 -78.4356 57 -78.3706 58 -77.8201 59 -77.2316 60 -77.9633 61 -78.1958 62 -78.6471 63 -78.6643 64 -78.9226 65 -78.6187 66 -78.6340 67 -78.4753 68 -78.0036 69 -78.8734 70 -78.8769 71 -79.2460 72 -78.6378 73 -78.7356 74 -78.8767 75 -78.1722 76 -78.1987 77 -78.5214 78 -78.1776 79 -78.3690 80 -78.5229 81 -77.6533 82 -78.5051 83 -78.4095 84 -78.4363 85 -77.4588 86 -78.4509 87 -78.5305 88 -78.0842 89 -77.9621 90 -78.5505 91 -78.3691 92 -78.4464 93 -78.1922 94 -78.3169 95 -78.6331 96 -78.3117 97 -78.4356 98 -78.3706 99 -77.8201 100 -78.4010 101 -77.9633 102 -78.1958 103 -77.9246 104 -78.6471 105 -78.8818 106 -78.4658 107 -78.6023 108 -78.6643 109 -78.9226 110 -78.6187 111 -78.7509 112 -78.6340 113 -78.4753 114 -78.0036 115 -78.9105 116 -78.8769 117 -79.2460 118 -79.1969 119 -78.6378 120 -78.7356 121 -78.8767 122 -78.6836 123 -78.1722 124 -78.6749 125 -78.1776 126 -78.5051 127 -78.4509 128 -78.5505 129 -78.1922 130 -78.3117 131 -78.4010 132 -77.9246 133 -78.8818 134 -78.4658 135 -78.6023 136 -78.7509 137 -78.9105 138 -79.1969 139 -78.6836 140 -78.6749 141 -42.6184 142 -42.1885 143 -41.9217 144 -42.3326 145 -41.9376 146 -42.1587 147 -41.4408 148 -41.6719 149 -42.4205 150 -42.3892 151 -41.9082 152 -41.9312 153 -41.7237 154 -42.4023 155 -41.8403 156 -41.1693 157 -42.6184 158 -42.1730 159 -42.4866 160 -42.1885 161 -42.1616 162 -42.5693 163 -41.6883 164 -42.1712 165 -42.8396 166 -42.1607 167 -42.1755 168 -41.7907 169 -41.6519 170 -42.2620 171 -41.9217 172 -42.6617 173 -42.3326 174 -42.3290 175 -41.4754 176 -42.7474 177 -42.1508 178 -40.8801 179 -41.9376 180 -42.1587 181 -41.4408 182 -41.8110 183 -41.6719 184 -42.4205 185 -42.3892 186 -42.3268 187 -41.9082 188 -41.9312 189 -41.7237 190 -42.1442 191 -42.4023 192 -41.8403 193 -41.1693 194 -42.3232 195 -42.1730 196 -42.4866 197 -42.6266 198 -42.1616 199 -42.5693 200 -42.7788 201 -41.6883 202 -42.1712 203 -42.8396 204 -42.2211 205 -42.1607 206 -42.1755 207 -41.7907 208 -41.9757 209 -41.6519 210 -42.2338 211 -42.2620 212 -42.2454 213 -42.6617 214 -42.3290 215 -41.4754 216 -42.7474 217 -42.1508 218 -40.8801 219 -41.8110 220 -42.3268 221 -42.1442 222 -42.3232 223 -42.6266 224 -42.7788 225 -42.2211 226 -41.9757 227 -42.2338 228 -42.2454 229 -39.3204 230 -38.6167 231 -38.8427 232 -38.7203 233 -38.7909 234 -39.3204 235 -39.1053 236 -38.6167 237 -38.8209 238 -38.8427 239 -38.7203 240 -38.7909 241 -38.7913 242 -39.1053 243 -38.8209 244 -38.7913 245 -96.6038 246 -96.4192 247 -97.0775 248 -96.7599 249 -96.7037 250 -96.6038 251 -97.4184 252 -96.4192 253 -97.2623 254 -97.0775 255 -96.7599 256 -96.7037 257 -96.1390 258 -97.4184 259 -97.2623 260 -96.1390 E-fermi : -3.4027 XC(G=0): -4.1854 alpha+bet : -3.4415 Fermi energy: -3.4027090200 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0233 2.00000 2 -32.0233 2.00000 3 -31.8233 2.00000 4 -31.8233 2.00000 5 -31.5715 2.00000 6 -31.5715 2.00000 7 -31.5557 2.00000 8 -31.5557 2.00000 9 -31.5257 2.00000 10 -31.5257 2.00000 11 -31.5163 2.00000 12 -31.5163 2.00000 13 -31.4442 2.00000 14 -31.4442 2.00000 15 -31.3383 2.00000 16 -31.3383 2.00000 17 -27.3278 2.00000 18 -27.3278 2.00000 19 -27.2965 2.00000 20 -27.2965 2.00000 21 -27.2571 2.00000 22 -27.2571 2.00000 23 -27.1305 2.00000 24 -27.1305 2.00000 25 -27.0346 2.00000 26 -27.0346 2.00000 27 -26.9682 2.00000 28 -26.9682 2.00000 29 -26.4916 2.00000 30 -26.4916 2.00000 31 -26.4260 2.00000 32 -26.4260 2.00000 33 -23.8881 2.00000 34 -23.8881 2.00000 35 -23.8657 2.00000 36 -23.8656 2.00000 37 -23.7464 2.00000 38 -23.7463 2.00000 39 -23.6822 2.00000 40 -23.6814 2.00000 41 -23.6050 2.00000 42 -23.6042 2.00000 43 -23.5832 2.00000 44 -23.5827 2.00000 45 -23.4995 2.00000 46 -23.4982 2.00000 47 -23.4642 2.00000 48 -23.4633 2.00000 49 -23.4481 2.00000 50 -23.4454 2.00000 51 -23.4392 2.00000 52 -23.4349 2.00000 53 -23.4023 2.00000 54 -23.4008 2.00000 55 -23.3846 2.00000 56 -23.3845 2.00000 57 -23.3363 2.00000 58 -23.3362 2.00000 59 -23.3052 2.00000 60 -23.3038 2.00000 61 -23.2886 2.00000 62 -23.2868 2.00000 63 -23.2552 2.00000 64 -23.2551 2.00000 65 -23.2401 2.00000 66 -23.2398 2.00000 67 -23.1928 2.00000 68 -23.1921 2.00000 69 -23.1736 2.00000 70 -23.1728 2.00000 71 -23.1092 2.00000 72 -23.1087 2.00000 73 -23.0835 2.00000 74 -23.0833 2.00000 75 -23.0738 2.00000 76 -23.0733 2.00000 77 -23.0722 2.00000 78 -23.0712 2.00000 79 -23.0597 2.00000 80 -23.0597 2.00000 81 -23.0488 2.00000 82 -23.0486 2.00000 83 -23.0220 2.00000 84 -23.0217 2.00000 85 -23.0136 2.00000 86 -23.0134 2.00000 87 -22.9922 2.00000 88 -22.9915 2.00000 89 -22.9763 2.00000 90 -22.9762 2.00000 91 -22.9073 2.00000 92 -22.9071 2.00000 93 -22.8859 2.00000 94 -22.8858 2.00000 95 -22.8510 2.00000 96 -22.8509 2.00000 97 -22.8256 2.00000 98 -22.8256 2.00000 99 -22.8209 2.00000 100 -22.8209 2.00000 101 -22.7938 2.00000 102 -22.7936 2.00000 103 -22.7718 2.00000 104 -22.7717 2.00000 105 -22.7496 2.00000 106 -22.7495 2.00000 107 -22.7332 2.00000 108 -22.7332 2.00000 109 -22.6744 2.00000 110 -22.6744 2.00000 111 -22.5717 2.00000 112 -22.5715 2.00000 113 -22.4080 2.00000 114 -22.4079 2.00000 115 -22.3489 2.00000 116 -22.3489 2.00000 117 -22.2644 2.00000 118 -22.2644 2.00000 119 -22.1989 2.00000 120 -22.1989 2.00000 121 -22.1462 2.00000 122 -22.1462 2.00000 123 -22.1450 2.00000 124 -22.1449 2.00000 125 -17.0517 2.00000 126 -17.0517 2.00000 127 -16.8474 2.00000 128 -16.8474 2.00000 129 -16.7401 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10.66764 0.021219 0.012011 -0.018805 5.97630 10.87121 13.56063 -0.005479 0.000162 0.010110 0.00631 14.31020 12.35673 -0.024329 0.022660 0.035935 1.05853 8.51398 11.79526 0.007508 0.000280 0.001121 6.69791 17.07839 13.83550 0.005780 -0.004621 -0.016039 0.55981 1.13752 21.16012 0.000843 0.024159 0.000073 1.26332 8.37336 13.33389 0.002286 -0.001187 -0.000918 6.35806 16.96792 12.30763 -0.015342 -0.014467 -0.022834 0.88020 2.56116 20.58803 -0.004842 -0.007490 0.011298 2.23651 8.22348 9.09439 -0.005350 -0.036597 -0.017820 2.98063 7.17254 8.18337 -0.029677 0.005589 -0.001200 0.59699 24.33908 11.61746 -0.013072 -0.017945 -0.017854 5.79012 14.27123 13.73078 -0.002202 -0.027107 -0.002489 0.27926 24.45735 13.14342 -0.004222 -0.011404 -0.007891 6.27294 12.77102 13.79696 -0.006909 -0.002709 -0.015321 5.02794 19.18490 18.42762 -0.009665 0.008462 0.013763 -0.02597 21.53227 19.64715 -0.003395 0.020108 0.007472 4.75176 20.75551 18.50249 -0.001933 -0.009041 0.001791 0.18353 19.92312 19.96617 -0.005692 -0.012278 -0.015468 5.95479 19.88811 11.25588 0.020791 0.003706 0.010325 1.85341 5.46954 14.10929 -0.000991 -0.003866 0.003506 6.03133 13.16621 20.47458 -0.038725 -0.023139 -0.003222 0.57856 14.95382 17.72734 0.030158 -0.000307 0.018788 6.67464 21.17783 11.83733 -0.009418 -0.001118 -0.006685 1.06026 4.17762 13.63845 0.003707 0.012314 0.001639 6.49209 14.66956 20.90143 0.020138 0.009985 0.024888 -0.22784 14.31767 16.50984 -0.001254 -0.004424 -0.028791 1.61335 20.53969 16.53611 -0.017496 0.012258 0.003563 6.12229 4.88075 8.85756 -0.000469 -0.031905 0.001539 1.48371 18.26411 19.70882 -0.040151 0.038778 0.044345 4.80661 10.40508 18.28384 -0.002477 -0.006171 0.013202 0.40161 20.83241 17.47104 0.008792 0.010124 0.018434 7.54354 4.55691 8.32592 0.050311 0.003941 -0.016155 0.31337 18.06075 20.68888 0.058727 0.060694 -0.035029 6.26660 9.89175 18.46243 0.011040 -0.001734 0.023432 6.44906 23.45263 13.39937 -0.013959 -0.014744 0.008882 0.19931 2.35181 11.24453 -0.053836 0.023255 0.016135 -0.51515 11.61532 15.39771 0.022554 -0.000689 -0.009841 4.92174 23.60416 13.56063 -0.005479 0.000162 0.010110 1.06087 1.57724 12.35673 -0.024329 0.022660 0.035935 0.61645 12.65045 15.04056 -0.006414 -0.033415 -0.001976 0.00397 21.24694 11.79526 0.007508 0.000280 0.001121 7.75247 4.34543 13.83550 0.005780 -0.004621 -0.016039 -0.49475 13.87048 21.16012 0.000843 0.024159 0.000073 6.56440 14.58822 16.74530 -0.008254 0.035143 -0.020588 0.20876 21.10631 13.33389 0.002286 -0.001187 -0.000918 7.41262 4.23497 12.30763 -0.015342 -0.014467 -0.022834 -0.17436 15.29412 20.58803 -0.004842 -0.007490 0.011298 6.18116 13.07543 16.97548 -0.001519 -0.010337 -0.003782 1.18195 20.95643 9.09439 -0.005350 -0.036597 -0.017820 5.04548 17.51543 16.88175 0.010072 -0.013572 0.000179 1.92608 19.90549 8.18337 -0.029677 0.005589 -0.001200 3.59955 18.02511 17.24112 0.000662 0.003149 0.015792 6.84468 1.53827 13.73078 -0.002202 -0.027107 -0.002489 7.32750 0.03807 13.79696 -0.006909 -0.002709 -0.015321 6.08250 6.45195 18.42762 -0.009665 0.008462 0.013763 1.02859 8.79931 19.64715 -0.003395 0.020108 0.007472 5.80632 8.02255 18.50249 -0.001933 -0.009041 0.001791 1.23809 7.19017 19.96617 -0.005692 -0.012278 -0.015468 1.63312 2.22087 17.72734 0.030158 -0.000307 0.018788 0.82672 1.58472 16.50984 -0.001254 -0.004424 -0.028791 3.75206 23.13804 18.28384 -0.002477 -0.006171 0.013202 5.21205 22.62470 18.46243 0.011040 -0.001734 0.023432 -1.56971 24.34828 15.39771 0.022554 -0.000689 -0.009841 -0.43811 25.38340 15.04056 -0.006414 -0.033415 -0.001976 7.61896 1.85527 16.74530 -0.008254 0.035143 -0.020588 7.23572 0.34248 16.97548 -0.001519 -0.010337 -0.003782 6.10004 4.78247 16.88175 0.010072 -0.013572 0.000179 4.65411 5.29215 17.24112 0.000662 0.003149 0.015792 8.93525 7.89196 9.17872 -0.017770 0.014562 0.001537 4.73923 9.90056 10.31102 0.005202 0.003242 0.003963 5.82282 6.65894 14.08589 0.002797 0.000261 0.004679 1.92772 18.95968 11.25351 -0.000919 0.003422 -0.002957 5.73109 2.56891 18.88589 -0.002657 -0.005439 0.000222 7.88069 20.62491 9.17872 -0.017770 0.014562 0.001537 -0.81211 17.45588 16.67104 0.001821 -0.000293 -0.004807 3.68467 22.63352 10.31102 0.005202 0.003242 0.003963 2.79130 15.68130 15.32150 -0.001378 -0.003647 0.000440 4.76826 19.39189 14.08589 0.002797 0.000261 0.004679 2.98228 6.22672 11.25351 -0.000919 0.003422 -0.002957 4.67654 15.30186 18.88589 -0.002657 -0.005439 0.000222 1.79386 12.70223 18.99246 0.007788 -0.009711 -0.009008 0.24245 4.72293 16.67104 0.001821 -0.000293 -0.004807 3.84585 2.94835 15.32150 -0.001378 -0.003647 0.000440 0.73930 25.43518 18.99246 0.007788 -0.009711 -0.009008 1.61070 9.77757 10.33814 0.002778 -0.006404 0.010842 7.72043 10.34557 11.22967 -0.000039 -0.004264 0.000629 3.10297 5.99741 15.61985 0.007802 0.000426 -0.002582 4.69205 19.65277 9.65126 0.002437 -0.002141 0.000801 2.81075 3.60611 18.35214 -0.001272 -0.002623 -0.000267 0.55614 22.51052 10.33814 0.002778 -0.006404 0.010842 5.96294 16.19503 15.51723 0.006093 -0.004531 -0.006868 6.66587 23.07852 11.22967 -0.000039 -0.004264 0.000629 -0.16586 14.91008 14.49046 0.003908 0.006234 -0.006080 2.04841 18.73036 15.61985 0.007802 0.000426 -0.002582 5.74661 6.91981 9.65126 0.002437 -0.002141 0.000801 1.75619 16.33906 18.35214 -0.001272 -0.002623 -0.000267 4.52332 12.01117 19.96766 0.007286 0.005548 -0.007468 7.01750 3.46207 15.51723 0.006093 -0.004531 -0.006868 0.88870 2.17713 14.49046 0.003908 0.006234 -0.006080 3.46876 24.74412 19.96766 0.007286 0.005548 -0.007468 ----------------------------------------------------------------------------------- total drift: 0.019579 0.014042 0.045873 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7140420661 eV energy without entropy= -1371.7140420661 energy(sigma->0) = -1371.71404207 d Force = 0.1633541E-02[ 0.140E-02, 0.187E-02] d Energy = 0.1664793E-02-0.313E-04 d Force = 0.3770837E+01[ 0.377E+01, 0.377E+01] d Ewald = 0.3770839E+01-0.204E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001665 1 .order -0.001634 -0.001867 -0.001400 (g-gl).g = 0.173E-01 g.g = 0.174E-01 gl.gl = 0.107E-01 g(Force) = 0.174E-01 g(Stress)= 0.000E+00 ortho = 0.225E-03 gamma = 1.61746 trial = 0.10494 opt step = 0.41975 (harmonic = 0.42006) maximal distance =0.01035877 next E = -1371.716113 (d E = -0.00374) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1210254E-02 (-0.1761715E+00) number of electron 1120.0000080 magnetization augmentation part 70.0723273 magnetization free energy = -0.135085178077E+04 energy without entropy= -0.135085178077E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3716935E-02 (-0.4270496E-02) number of electron 1120.0000080 magnetization augmentation part 70.0729743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9629 0.9629 free energy = -0.135085549771E+04 energy without entropy= -0.135085549771E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2304513E-03 (-0.1066113E-03) number of electron 1120.0000080 magnetization augmentation part 70.0723046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 1.0181 1.7115 free energy = -0.135085526726E+04 energy without entropy= -0.135085526726E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5063857E-04 (-0.7459721E-04) number of electron 1120.0000080 magnetization augmentation part 70.0719198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 2.0105 0.9310 0.9310 free energy = -0.135085521662E+04 energy without entropy= -0.135085521662E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.5084672E-05 (-0.1219038E-04) number of electron 1120.0000080 magnetization augmentation part 70.0720229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 2.3105 1.0204 1.0204 0.8558 free energy = -0.135085521153E+04 energy without entropy= -0.135085521153E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2926099E-06 (-0.3867676E-05) number of electron 1120.0000080 magnetization augmentation part 70.0720229 magnetization free energy = -0.135085521182E+04 energy without entropy= -0.135085521182E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4144 2 -42.7957 3 -43.4144 4 -42.8275 5 -42.9378 6 -42.9721 7 -42.7461 8 -42.7957 9 -42.6075 10 -42.8275 11 -42.9378 12 -43.0201 13 -42.9721 14 -42.7461 15 -42.6075 16 -43.0201 17 -98.0869 18 -98.8833 19 -98.7838 20 -98.1352 21 -98.0869 22 -98.6384 23 -98.8608 24 -98.8833 25 -98.7838 26 -98.1352 27 -98.9189 28 -98.6384 29 -98.8608 30 -98.5798 31 -98.9189 32 -98.5798 33 -77.6888 34 -77.8920 35 -77.9102 36 -77.2436 37 -78.8769 38 -77.6888 39 -78.1944 40 -78.5204 41 -78.3666 42 -78.5230 43 -77.6488 44 -78.4056 45 -78.4311 46 -77.4640 47 -78.5335 48 -78.0887 49 -77.9753 50 -77.8920 51 -78.3667 52 -78.4426 53 -77.9102 54 -78.3177 55 -78.6233 56 -78.4308 57 -78.3649 58 -77.8124 59 -77.2436 60 -77.9580 61 -78.1889 62 -78.6429 63 -78.6627 64 -78.9185 65 -78.6215 66 -78.6354 67 -78.4696 68 -78.0071 69 -78.8769 70 -78.8724 71 -79.2418 72 -78.6371 73 -78.7317 74 -78.8790 75 -78.1698 76 -78.1944 77 -78.5204 78 -78.1778 79 -78.3666 80 -78.5230 81 -77.6488 82 -78.5034 83 -78.4056 84 -78.4311 85 -77.4640 86 -78.4484 87 -78.5335 88 -78.0887 89 -77.9753 90 -78.5566 91 -78.3667 92 -78.4426 93 -78.1832 94 -78.3177 95 -78.6233 96 -78.3095 97 -78.4308 98 -78.3649 99 -77.8124 100 -78.4021 101 -77.9580 102 -78.1889 103 -77.9190 104 -78.6429 105 -78.8739 106 -78.4730 107 -78.6103 108 -78.6627 109 -78.9185 110 -78.6215 111 -78.7440 112 -78.6354 113 -78.4696 114 -78.0071 115 -78.9139 116 -78.8724 117 -79.2418 118 -79.1970 119 -78.6371 120 -78.7317 121 -78.8790 122 -78.6760 123 -78.1698 124 -78.6733 125 -78.1778 126 -78.5034 127 -78.4484 128 -78.5566 129 -78.1832 130 -78.3095 131 -78.4021 132 -77.9190 133 -78.8739 134 -78.4730 135 -78.6103 136 -78.7440 137 -78.9139 138 -79.1970 139 -78.6760 140 -78.6733 141 -42.6217 142 -42.1924 143 -41.9144 144 -42.3303 145 -41.9372 146 -42.1523 147 -41.4396 148 -41.6686 149 -42.4205 150 -42.3947 151 -41.9131 152 -41.9332 153 -41.7361 154 -42.4003 155 -41.8276 156 -41.1751 157 -42.6217 158 -42.1734 159 -42.4821 160 -42.1924 161 -42.1514 162 -42.5600 163 -41.6877 164 -42.1730 165 -42.8411 166 -42.1604 167 -42.1638 168 -41.7937 169 -41.6523 170 -42.2615 171 -41.9144 172 -42.6642 173 -42.3303 174 -42.3184 175 -41.4832 176 -42.7540 177 -42.1588 178 -40.8867 179 -41.9372 180 -42.1523 181 -41.4396 182 -41.8026 183 -41.6686 184 -42.4205 185 -42.3947 186 -42.3188 187 -41.9131 188 -41.9332 189 -41.7361 190 -42.1498 191 -42.4003 192 -41.8276 193 -41.1751 194 -42.3239 195 -42.1734 196 -42.4821 197 -42.6319 198 -42.1514 199 -42.5600 200 -42.7810 201 -41.6877 202 -42.1730 203 -42.8411 204 -42.2083 205 -42.1604 206 -42.1638 207 -41.7937 208 -41.9680 209 -41.6523 210 -42.2326 211 -42.2615 212 -42.2444 213 -42.6642 214 -42.3184 215 -41.4832 216 -42.7540 217 -42.1588 218 -40.8867 219 -41.8026 220 -42.3188 221 -42.1498 222 -42.3239 223 -42.6319 224 -42.7810 225 -42.2083 226 -41.9680 227 -42.2326 228 -42.2444 229 -39.3158 230 -38.6149 231 -38.8385 232 -38.7183 233 -38.7908 234 -39.3158 235 -39.1032 236 -38.6149 237 -38.8150 238 -38.8385 239 -38.7183 240 -38.7908 241 -38.7906 242 -39.1032 243 -38.8150 244 -38.7906 245 -96.6018 246 -96.4149 247 -97.0736 248 -96.7564 249 -96.7009 250 -96.6018 251 -97.4144 252 -96.4149 253 -97.2619 254 -97.0736 255 -96.7564 256 -96.7009 257 -96.1418 258 -97.4144 259 -97.2619 260 -96.1418 E-fermi : -3.4022 XC(G=0): -4.1852 alpha+bet : -3.4415 Fermi energy: -3.4021653421 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0189 2.00000 2 -32.0189 2.00000 3 -31.8212 2.00000 4 -31.8212 2.00000 5 -31.5673 2.00000 6 -31.5673 2.00000 7 -31.5501 2.00000 8 -31.5501 2.00000 9 -31.5251 2.00000 10 -31.5251 2.00000 11 -31.5160 2.00000 12 -31.5160 2.00000 13 -31.4421 2.00000 14 -31.4421 2.00000 15 -31.3365 2.00000 16 -31.3365 2.00000 17 -27.3274 2.00000 18 -27.3274 2.00000 19 -27.2906 2.00000 20 -27.2906 2.00000 21 -27.2565 2.00000 22 -27.2565 2.00000 23 -27.1264 2.00000 24 -27.1264 2.00000 25 -27.0312 2.00000 26 -27.0312 2.00000 27 -26.9648 2.00000 28 -26.9648 2.00000 29 -26.4931 2.00000 30 -26.4931 2.00000 31 -26.4245 2.00000 32 -26.4245 2.00000 33 -23.8856 2.00000 34 -23.8855 2.00000 35 -23.8674 2.00000 36 -23.8673 2.00000 37 -23.7422 2.00000 38 -23.7421 2.00000 39 -23.6854 2.00000 40 -23.6846 2.00000 41 -23.6076 2.00000 42 -23.6067 2.00000 43 -23.5793 2.00000 44 -23.5788 2.00000 45 -23.5020 2.00000 46 -23.5010 2.00000 47 -23.4606 2.00000 48 -23.4600 2.00000 49 -23.4444 2.00000 50 -23.4415 2.00000 51 -23.4360 2.00000 52 -23.4310 2.00000 53 -23.4026 2.00000 54 -23.4006 2.00000 55 -23.3813 2.00000 56 -23.3812 2.00000 57 -23.3276 2.00000 58 -23.3276 2.00000 59 -23.3035 2.00000 60 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-0.006527 -0.011531 0.005006 2.53875 5.53232 19.70852 -0.020234 0.020117 0.017547 1.45779 8.10093 17.47443 0.019039 0.018570 0.012872 6.48817 17.29099 8.32550 0.015376 -0.004241 -0.007493 1.36894 5.32790 20.68773 0.046007 0.046996 -0.028326 8.73121 0.44796 10.63104 -0.006864 0.016889 0.008532 7.50350 10.71958 13.40062 -0.008044 -0.018040 0.002910 -0.85572 15.08788 11.24470 -0.053315 0.021135 0.009411 7.16643 0.20836 10.66549 0.010990 0.008959 -0.015658 5.97572 10.86956 13.56006 0.003333 0.004283 0.017899 0.00346 14.31797 12.36044 -0.017744 0.016737 0.034054 1.05786 8.51315 11.79601 0.010209 0.002804 -0.000249 6.69850 17.07684 13.83533 0.002263 -0.012205 -0.000351 0.56177 1.13928 21.16046 0.003155 0.018438 -0.003764 1.26243 8.37173 13.33500 0.000525 -0.003770 -0.008143 6.35785 16.96704 12.30741 -0.004638 -0.001119 -0.004442 0.88141 2.56147 20.58785 -0.004171 0.009200 0.005215 2.23590 8.22308 9.09320 -0.006994 -0.026731 -0.015597 2.97823 7.17301 8.18020 -0.025884 0.004477 -0.004448 0.59847 24.33911 11.61660 -0.010021 -0.006167 -0.007931 5.78987 14.26954 13.73253 0.002986 0.004619 0.015678 0.27977 24.45696 13.14191 -0.005374 -0.010086 -0.000419 6.27369 12.76932 13.79527 -0.012371 0.004389 -0.016109 5.02907 19.18521 18.42771 -0.013809 -0.000926 0.010639 -0.02654 21.53386 19.64939 -0.004427 0.015215 0.007770 4.75202 20.75517 18.50294 -0.006080 -0.002403 -0.000848 0.18428 19.92386 19.96602 -0.004352 -0.010695 -0.016444 5.95515 19.88701 11.25667 0.013485 -0.001692 0.004337 1.85416 5.46841 14.10892 -0.005969 -0.005723 -0.000683 6.03210 13.16583 20.47529 -0.027906 -0.013407 -0.002352 0.57890 14.95431 17.72855 0.027376 -0.004404 0.008689 6.67435 21.17637 11.83795 -0.008091 -0.002512 -0.003837 1.06052 4.17673 13.63847 0.002177 0.004419 0.003751 6.49369 14.66866 20.90391 0.018960 0.013173 0.023048 -0.22763 14.31734 16.50990 0.005539 -0.001793 -0.016483 1.61208 20.53973 16.53630 -0.008324 0.000322 -0.006326 6.12043 4.88019 8.85884 -0.006527 -0.011531 0.005006 1.48419 18.26528 19.70852 -0.020234 0.020117 0.017547 4.80652 10.40446 18.28457 -0.009051 -0.002197 0.012939 0.40323 20.83388 17.47443 0.019039 0.018570 0.012872 7.54273 4.55804 8.32550 0.015376 -0.004241 -0.007493 0.31438 18.06085 20.68773 0.046007 0.046996 -0.028326 6.26621 9.89178 18.46379 0.002257 -0.004032 0.011722 6.44895 23.45254 13.40062 -0.008044 -0.018040 0.002910 0.19883 2.35492 11.24470 -0.053315 0.021135 0.009411 -0.51450 11.61636 15.39580 0.007309 0.001037 -0.003461 4.92116 23.60251 13.56006 0.003333 0.004283 0.017899 1.05802 1.58501 12.36044 -0.017744 0.016737 0.034054 0.61909 12.64973 15.04026 -0.006329 -0.019879 -0.002199 0.00330 21.24610 11.79601 0.010209 0.002804 -0.000249 7.75305 4.34388 13.83533 0.002263 -0.012205 -0.000351 -0.49279 13.87224 21.16046 0.003155 0.018438 -0.003764 6.56435 14.58795 16.74596 -0.008205 0.014731 -0.009152 0.20787 21.10469 13.33500 0.000525 -0.003770 -0.008143 7.41241 4.23409 12.30741 -0.004638 -0.001119 -0.004442 -0.17315 15.29442 20.58785 -0.004171 0.009200 0.005215 6.18093 13.07419 16.97659 0.001200 -0.003472 -0.006967 1.18134 20.95603 9.09320 -0.006994 -0.026731 -0.015597 5.04598 17.51463 16.88168 0.007263 -0.014775 -0.002990 1.92367 19.90597 8.18020 -0.025884 0.004477 -0.004448 3.59973 18.02420 17.24232 0.003598 0.000940 0.012818 6.84443 1.53658 13.73253 0.002986 0.004619 0.015678 7.32825 0.03637 13.79527 -0.012371 0.004389 -0.016109 6.08363 6.45226 18.42771 -0.013809 -0.000926 0.010639 1.02802 8.80091 19.64939 -0.004427 0.015215 0.007770 5.80658 8.02221 18.50294 -0.006080 -0.002403 -0.000848 1.23884 7.19090 19.96602 -0.004352 -0.010695 -0.016444 1.63346 2.22135 17.72855 0.027376 -0.004404 0.008689 0.82693 1.58439 16.50990 0.005539 -0.001793 -0.016483 3.75196 23.13741 18.28457 -0.009051 -0.002197 0.012939 5.21165 22.62474 18.46379 0.002257 -0.004032 0.011722 -1.56906 24.34932 15.39580 0.007309 0.001037 -0.003461 -0.43547 25.38269 15.04026 -0.006329 -0.019879 -0.002199 7.61891 1.85500 16.74596 -0.008205 0.014731 -0.009152 7.23549 0.34123 16.97659 0.001200 -0.003472 -0.006967 6.10054 4.78168 16.88168 0.007263 -0.014775 -0.002990 4.65428 5.29124 17.24232 0.003598 0.000940 0.012818 8.93283 7.89134 9.17972 -0.014991 0.016928 0.001385 4.73851 9.89997 10.31096 0.005073 0.002257 0.006152 5.82263 6.65860 14.08691 0.003572 -0.000186 0.002409 1.92709 18.96062 11.25345 -0.000127 0.002683 -0.005892 5.73176 2.56862 18.88721 -0.003987 -0.006160 -0.002794 7.87827 20.62429 9.17972 -0.014991 0.016928 0.001385 -0.81300 17.45648 16.67092 0.003509 -0.002760 -0.006924 3.68395 22.63292 10.31096 0.005073 0.002257 0.006152 2.79135 15.68094 15.32061 -0.001517 -0.002414 0.001928 4.76807 19.39155 14.08691 0.003572 -0.000186 0.002409 2.98165 6.22767 11.25345 -0.000127 0.002683 -0.005892 4.67720 15.30158 18.88721 -0.003987 -0.006160 -0.002794 1.79428 12.70123 18.99259 0.007980 -0.008178 -0.011123 0.24156 4.72352 16.67092 0.003509 -0.002760 -0.006924 3.84591 2.94798 15.32061 -0.001517 -0.002414 0.001928 0.73973 25.43419 18.99259 0.007980 -0.008178 -0.011123 1.60994 9.77600 10.33856 0.002607 -0.003622 0.010840 7.71905 10.34426 11.23005 0.000842 -0.004199 -0.000312 3.10300 5.99720 15.61938 0.005858 0.001678 -0.001016 4.69277 19.65322 9.65245 -0.001414 -0.002541 0.000031 2.81070 3.60680 18.35143 0.001321 -0.001346 0.001194 0.55538 22.50896 10.33856 0.002607 -0.003622 0.010840 5.96251 16.19328 15.51715 0.006473 -0.004010 -0.004520 6.66449 23.07721 11.23005 0.000842 -0.004199 -0.000312 -0.16559 14.90919 14.49131 0.002599 0.007867 -0.008588 2.04844 18.73016 15.61938 0.005858 0.001678 -0.001016 5.74733 6.92027 9.65245 -0.001414 -0.002541 0.000031 1.75614 16.33976 18.35143 0.001321 -0.001346 0.001194 4.52311 12.01073 19.96907 0.010047 0.007592 -0.006302 7.01707 3.46032 15.51715 0.006473 -0.004010 -0.004520 0.88897 2.17624 14.49131 0.002599 0.007867 -0.008588 3.46855 24.74369 19.96907 0.010047 0.007592 -0.006302 ----------------------------------------------------------------------------------- total drift: 0.019303 0.029395 0.033677 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7170249008 eV energy without entropy= -1371.7170249008 energy(sigma->0) = -1371.71702490 d Force = 0.2801805E-02[ 0.140E-02, 0.420E-02] d Energy = 0.2982835E-02-0.181E-03 d Force = 0.1133515E+02[ 0.114E+02, 0.113E+02] d Ewald = 0.1133515E+02-0.186E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1351915E-01 (-0.7039896E+00) number of electron 1120.0000074 magnetization augmentation part 70.0738922 magnetization free energy = -0.135084169238E+04 energy without entropy= -0.135084169238E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1497299E-01 (-0.1703502E-01) number of electron 1120.0000074 magnetization augmentation part 70.0755086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 0.9611 free energy = -0.135085666537E+04 energy without entropy= -0.135085666537E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.9403463E-03 (-0.4095455E-03) number of electron 1120.0000074 magnetization augmentation part 70.0737523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 1.0240 1.7134 free energy = -0.135085572503E+04 energy without entropy= -0.135085572503E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2274846E-03 (-0.2884841E-03) number of electron 1120.0000074 magnetization augmentation part 70.0727563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2948 2.0105 0.9370 0.9370 free energy = -0.135085549754E+04 energy without entropy= -0.135085549754E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1893569E-04 (-0.4764674E-04) number of electron 1120.0000074 magnetization augmentation part 70.0730058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3029 2.3063 1.0238 1.0238 0.8577 free energy = -0.135085547861E+04 energy without entropy= -0.135085547861E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1885957E-05 (-0.1540909E-04) number of electron 1120.0000074 magnetization augmentation part 70.0730185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 2.4422 1.0755 1.0755 0.9588 0.9588 free energy = -0.135085548049E+04 energy without entropy= -0.135085548049E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4325993E-06 (-0.7409777E-06) number of electron 1120.0000074 magnetization augmentation part 70.0730185 magnetization free energy = -0.135085548093E+04 energy without entropy= -0.135085548093E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4078 2 -42.7857 3 -43.4078 4 -42.8254 5 -42.9241 6 -42.9862 7 -42.7289 8 -42.7857 9 -42.6046 10 -42.8254 11 -42.9241 12 -43.0140 13 -42.9862 14 -42.7289 15 -42.6046 16 -43.0140 17 -98.0866 18 -98.8792 19 -98.7793 20 -98.1397 21 -98.0866 22 -98.6330 23 -98.8496 24 -98.8792 25 -98.7793 26 -98.1397 27 -98.9210 28 -98.6330 29 -98.8496 30 -98.5709 31 -98.9210 32 -98.5709 33 -77.6846 34 -77.8810 35 -77.8945 36 -77.2684 37 -78.8817 38 -77.6846 39 -78.1850 40 -78.5149 41 -78.3626 42 -78.5195 43 -77.6407 44 -78.3979 45 -78.4238 46 -77.4788 47 -78.5396 48 -78.0931 49 -77.9996 50 -77.8810 51 -78.3600 52 -78.4333 53 -77.8945 54 -78.3192 55 -78.6069 56 -78.4198 57 -78.3549 58 -77.7977 59 -77.2684 60 -77.9477 61 -78.1751 62 -78.6339 63 -78.6565 64 -78.9106 65 -78.6277 66 -78.6375 67 -78.4577 68 -78.0146 69 -78.8817 70 -78.8627 71 -79.2356 72 -78.6341 73 -78.7242 74 -78.8833 75 -78.1632 76 -78.1850 77 -78.5149 78 -78.1821 79 -78.3626 80 -78.5195 81 -77.6407 82 -78.4990 83 -78.3979 84 -78.4238 85 -77.4788 86 -78.4439 87 -78.5396 88 -78.0931 89 -77.9996 90 -78.5703 91 -78.3600 92 -78.4333 93 -78.1634 94 -78.3192 95 -78.6069 96 -78.3033 97 -78.4198 98 -78.3549 99 -77.7977 100 -78.4048 101 -77.9477 102 -78.1751 103 -77.9061 104 -78.6339 105 -78.8582 106 -78.4874 107 -78.6284 108 -78.6565 109 -78.9106 110 -78.6277 111 -78.7308 112 -78.6375 113 -78.4577 114 -78.0146 115 -78.9218 116 -78.8627 117 -79.2356 118 -79.1960 119 -78.6341 120 -78.7242 121 -78.8833 122 -78.6609 123 -78.1632 124 -78.6712 125 -78.1821 126 -78.4990 127 -78.4439 128 -78.5703 129 -78.1634 130 -78.3033 131 -78.4048 132 -77.9061 133 -78.8582 134 -78.4874 135 -78.6284 136 -78.7308 137 -78.9218 138 -79.1960 139 -78.6609 140 -78.6712 141 -42.6262 142 -42.1993 143 -41.8993 144 -42.3248 145 -41.9353 146 -42.1392 147 -41.4378 148 -41.6609 149 -42.4206 150 -42.4064 151 -41.9223 152 -41.9365 153 -41.7620 154 -42.3951 155 -41.8009 156 -41.1874 157 -42.6262 158 -42.1731 159 -42.4731 160 -42.1993 161 -42.1303 162 -42.5409 163 -41.6855 164 -42.1767 165 -42.8446 166 -42.1587 167 -42.1402 168 -41.8008 169 -41.6517 170 -42.2591 171 -41.8993 172 -42.6688 173 -42.3248 174 -42.2964 175 -41.4993 176 -42.7680 177 -42.1752 178 -40.9007 179 -41.9353 180 -42.1392 181 -41.4378 182 -41.7863 183 -41.6609 184 -42.4206 185 -42.4064 186 -42.3028 187 -41.9223 188 -41.9365 189 -41.7620 190 -42.1614 191 -42.3951 192 -41.8009 193 -41.1874 194 -42.3257 195 -42.1731 196 -42.4731 197 -42.6418 198 -42.1303 199 -42.5409 200 -42.7851 201 -41.6855 202 -42.1767 203 -42.8446 204 -42.1825 205 -42.1587 206 -42.1402 207 -41.8008 208 -41.9525 209 -41.6517 210 -42.2304 211 -42.2591 212 -42.2422 213 -42.6688 214 -42.2964 215 -41.4993 216 -42.7680 217 -42.1752 218 -40.9007 219 -41.7863 220 -42.3028 221 -42.1614 222 -42.3257 223 -42.6418 224 -42.7851 225 -42.1825 226 -41.9525 227 -42.2304 228 -42.2422 229 -39.3055 230 -38.6106 231 -38.8296 232 -38.7135 233 -38.7911 234 -39.3055 235 -39.0992 236 -38.6106 237 -38.8031 238 -38.8296 239 -38.7135 240 -38.7911 241 -38.7897 242 -39.0992 243 -38.8031 244 -38.7897 245 -96.5971 246 -96.4056 247 -97.0655 248 -96.7484 249 -96.6957 250 -96.5971 251 -97.4063 252 -96.4056 253 -97.2609 254 -97.0655 255 -96.7484 256 -96.6957 257 -96.1480 258 -97.4063 259 -97.2609 260 -96.1480 E-fermi : -3.4029 XC(G=0): -4.1885 alpha+bet : -3.4415 Fermi energy: -3.4029230929 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0088 2.00000 2 -32.0088 2.00000 3 -31.8172 2.00000 4 -31.8172 2.00000 5 -31.5583 2.00000 6 -31.5583 2.00000 7 -31.5385 2.00000 8 -31.5385 2.00000 9 -31.5244 2.00000 10 -31.5244 2.00000 11 -31.5156 2.00000 12 -31.5156 2.00000 13 -31.4371 2.00000 14 -31.4371 2.00000 15 -31.3323 2.00000 16 -31.3323 2.00000 17 -27.3268 2.00000 18 -27.3268 2.00000 19 -27.2783 2.00000 20 -27.2783 2.00000 21 -27.2553 2.00000 22 -27.2553 2.00000 23 -27.1173 2.00000 24 -27.1173 2.00000 25 -27.0239 2.00000 26 -27.0239 2.00000 27 -26.9575 2.00000 28 -26.9575 2.00000 29 -26.4973 2.00000 30 -26.4973 2.00000 31 -26.4218 2.00000 32 -26.4218 2.00000 33 -23.8821 2.00000 34 -23.8820 2.00000 35 -23.8689 2.00000 36 -23.8687 2.00000 37 -23.7333 2.00000 38 -23.7333 2.00000 39 -23.6924 2.00000 40 -23.6916 2.00000 41 -23.6133 2.00000 42 -23.6124 2.00000 43 -23.5715 2.00000 44 -23.5710 2.00000 45 -23.5069 2.00000 46 -23.5061 2.00000 47 -23.4525 2.00000 48 -23.4523 2.00000 49 -23.4424 2.00000 50 -23.4413 2.00000 51 -23.4250 2.00000 52 -23.4202 2.00000 53 -23.4024 2.00000 54 -23.3988 2.00000 55 -23.3731 2.00000 56 -23.3729 2.00000 57 -23.3108 2.00000 58 -23.3107 2.00000 59 -23.2990 2.00000 60 -23.2983 2.00000 61 -23.2766 2.00000 62 -23.2756 2.00000 63 -23.2545 2.00000 64 -23.2541 2.00000 65 -23.2377 2.00000 66 -23.2376 2.00000 67 -23.1886 2.00000 68 -23.1879 2.00000 69 -23.1783 2.00000 70 -23.1773 2.00000 71 -23.1104 2.00000 72 -23.1102 2.00000 73 -23.0750 2.00000 74 -23.0750 2.00000 75 -23.0666 2.00000 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-0.000474 0.016194 0.008782 7.50328 10.71939 13.40313 0.003745 -0.024691 -0.009046 -0.85667 15.09411 11.24505 -0.051755 0.016208 -0.004533 7.16767 0.20739 10.66118 -0.008271 0.002973 -0.009057 5.97457 10.86626 13.55892 0.021230 0.012543 0.033419 -0.00225 14.33351 12.36788 -0.004972 0.004643 0.025456 1.05651 8.51148 11.79751 0.015540 0.008041 -0.003107 6.69967 17.07374 13.83499 -0.004923 -0.027048 0.030736 0.56568 1.14280 21.16114 0.007027 0.006765 -0.010900 1.26066 8.36848 13.33721 -0.003076 -0.008479 -0.022820 6.35743 16.96528 12.30696 0.016665 0.025099 0.031583 0.88383 2.56207 20.58748 -0.002734 0.042166 -0.007028 2.23468 8.22228 9.09084 -0.009884 -0.007427 -0.011355 2.97343 7.17397 8.17385 -0.017578 0.002217 -0.011414 0.60143 24.33918 11.61489 -0.004536 0.017361 0.012131 5.78938 14.26616 13.73603 0.013092 0.067746 0.052069 0.28079 24.45618 13.13888 -0.008002 -0.007772 0.014869 6.27519 12.76592 13.79189 -0.024244 0.019697 -0.018198 5.03133 19.18583 18.42788 -0.022109 -0.019282 0.004124 -0.02768 21.53706 19.65386 -0.007971 0.002706 0.008006 4.75253 20.75450 18.50384 -0.014732 0.011271 -0.006495 0.18580 19.92533 19.96572 -0.001932 -0.007935 -0.018096 5.95587 19.88481 11.25824 -0.001815 -0.012632 -0.007675 1.85567 5.46615 14.10819 -0.016279 -0.009349 -0.009348 6.03366 13.16507 20.47672 -0.006918 0.005835 -0.000796 0.57957 14.95528 17.73098 0.021619 -0.012427 -0.011923 6.67378 21.17344 11.83918 -0.005677 -0.005110 0.001793 1.06103 4.17494 13.63852 -0.000791 -0.011218 0.007965 6.49689 14.66686 20.90887 0.016126 0.019269 0.019329 -0.22722 14.31668 16.51002 0.019093 0.003456 0.008469 1.60954 20.53980 16.53668 0.009698 -0.023571 -0.026021 6.11672 4.87906 8.86138 -0.018575 0.029229 0.012399 1.48515 18.26761 19.70793 0.019773 -0.017551 -0.036624 4.80633 10.40321 18.28601 -0.022113 0.006060 0.012179 0.40646 20.83682 17.48121 0.040856 0.036362 0.000462 7.54110 4.56031 8.32468 -0.054060 -0.020259 0.009689 0.31641 18.06104 20.68543 0.020479 0.019653 -0.015064 6.26541 9.89185 18.46650 -0.015415 -0.008521 -0.012233 6.44872 23.45235 13.40313 0.003745 -0.024691 -0.009046 0.19789 2.36116 11.24505 -0.051755 0.016208 -0.004533 -0.51322 11.61845 15.39197 -0.023038 0.004509 0.008712 4.92001 23.59921 13.55892 0.021230 0.012543 0.033419 1.05231 1.60055 12.36788 -0.004972 0.004643 0.025456 0.62437 12.64830 15.03966 -0.006465 0.006560 -0.002155 0.00195 21.24444 11.79751 0.015540 0.008041 -0.003107 7.75423 4.34078 13.83499 -0.004923 -0.027048 0.030736 -0.48888 13.87575 21.16114 0.007027 0.006765 -0.010900 6.56423 14.58741 16.74729 -0.008089 -0.025590 0.013217 0.20610 21.10144 13.33721 -0.003076 -0.008479 -0.022820 7.41199 4.23233 12.30696 0.016665 0.025099 0.031583 -0.17073 15.29503 20.58748 -0.002734 0.042166 -0.007028 6.18047 13.07170 16.97880 0.006617 0.010738 -0.013498 1.18012 20.95524 9.09084 -0.009884 -0.007427 -0.011355 5.04697 17.51304 16.88155 0.001430 -0.017263 -0.009345 1.91887 19.90692 8.17385 -0.017578 0.002217 -0.011414 3.60007 18.02238 17.24472 0.009583 -0.003162 0.006701 6.84394 1.53321 13.73603 0.013092 0.067746 0.052069 7.32975 0.03297 13.79189 -0.024244 0.019697 -0.018198 6.08589 6.45288 18.42788 -0.022109 -0.019282 0.004124 1.02688 8.80410 19.65386 -0.007971 0.002706 0.008006 5.80709 8.02154 18.50384 -0.014732 0.011271 -0.006495 1.24035 7.19238 19.96572 -0.001932 -0.007935 -0.018096 1.63412 2.22233 17.73098 0.021619 -0.012427 -0.011923 0.82734 1.58373 16.51002 0.019093 0.003456 0.008469 3.75177 23.13617 18.28601 -0.022113 0.006060 0.012179 5.21085 22.62480 18.46650 -0.015415 -0.008521 -0.012233 -1.56778 24.35140 15.39197 -0.023038 0.004509 0.008712 -0.43019 25.38126 15.03966 -0.006465 0.006560 -0.002155 7.61879 1.85446 16.74729 -0.008089 -0.025590 0.013217 7.23503 0.33875 16.97880 0.006617 0.010738 -0.013498 6.10153 4.78009 16.88155 0.001430 -0.017263 -0.009345 4.65463 5.28943 17.24472 0.009583 -0.003162 0.006701 8.92799 7.89011 9.18170 -0.009328 0.020423 -0.001629 4.73705 9.89877 10.31082 0.005248 0.001774 0.010780 5.82227 6.65791 14.08896 0.004503 -0.000365 -0.002054 1.92584 18.96252 11.25334 0.003515 0.001493 -0.010040 5.73308 2.56805 18.88986 -0.007503 -0.008547 -0.008982 7.87344 20.62306 9.18170 -0.009328 0.020423 -0.001629 -0.81478 17.45767 16.67068 0.006757 -0.007814 -0.010314 3.68250 22.63173 10.31082 0.005248 0.001774 0.010780 2.79145 15.68020 15.31883 -0.001129 -0.000818 0.004674 4.76771 19.39087 14.08896 0.004503 -0.000365 -0.002054 2.98039 6.22957 11.25334 0.003515 0.001493 -0.010040 4.67852 15.30100 18.88986 -0.007503 -0.008547 -0.008982 1.79513 12.69924 18.99285 0.007579 -0.004477 -0.015068 0.23977 4.72471 16.67068 0.006757 -0.007814 -0.010314 3.84601 2.94725 15.31883 -0.001129 -0.000818 0.004674 0.74057 25.43220 18.99285 0.007579 -0.004477 -0.015068 1.60842 9.77287 10.33939 0.004126 0.000771 0.011488 7.71629 10.34165 11.23080 0.004199 -0.003706 -0.003290 3.10306 5.99679 15.61845 0.001754 0.003648 0.002269 4.69419 19.65414 9.65484 -0.007181 -0.001847 -0.001170 2.81061 3.60819 18.35001 0.006036 0.001252 0.004545 0.55386 22.50583 10.33939 0.004126 0.000771 0.011488 5.96164 16.18977 15.51699 0.008019 -0.000349 -0.000799 6.66173 23.07460 11.23080 0.004199 -0.003706 -0.003290 -0.16505 14.90741 14.49301 -0.001142 0.012040 -0.015551 2.04850 18.72974 15.61845 0.001754 0.003648 0.002269 5.74875 6.92118 9.65484 -0.007181 -0.001847 -0.001170 1.75605 16.34115 18.35001 0.006036 0.001252 0.004545 4.52268 12.00986 19.97189 0.014691 0.007971 -0.004700 7.01620 3.45682 15.51699 0.008019 -0.000349 -0.000799 0.88951 2.17445 14.49301 -0.001142 0.012040 -0.015551 3.46812 24.74282 19.97189 0.014691 0.007971 -0.004700 ----------------------------------------------------------------------------------- total drift: 0.042154 0.034196 0.020773 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7139400347 eV energy without entropy= -1371.7139400347 energy(sigma->0) = -1371.71394003 d Force =-0.3183934E-02[-0.917E-02, 0.280E-02] d Energy =-0.3084866E-02-0.991E-04 d Force = 0.2277212E+02[ 0.228E+02, 0.227E+02] d Ewald = 0.2277213E+02-0.790E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7263364E-02 (-0.4122564E+00) number of electron 1120.0000079 magnetization augmentation part 70.0724972 magnetization free energy = -0.135084821713E+04 energy without entropy= -0.135084821713E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.8792743E-02 (-0.9989623E-02) number of electron 1120.0000079 magnetization augmentation part 70.0722683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 0.9594 free energy = -0.135085700987E+04 energy without entropy= -0.135085700987E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5378228E-03 (-0.2411335E-03) number of electron 1120.0000079 magnetization augmentation part 70.0723724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 1.0199 1.6999 free energy = -0.135085647205E+04 energy without entropy= -0.135085647205E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1058702E-03 (-0.1724759E-03) number of electron 1120.0000079 magnetization augmentation part 70.0726107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 1.9816 0.9371 0.9371 free energy = -0.135085636618E+04 energy without entropy= -0.135085636618E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9681666E-05 (-0.2707746E-04) number of electron 1120.0000079 magnetization augmentation part 70.0725822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3038 2.2965 1.0308 1.0308 0.8570 free energy = -0.135085635650E+04 energy without entropy= -0.135085635650E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3600842E-05 (-0.8923712E-05) number of electron 1120.0000079 magnetization augmentation part 70.0725822 magnetization free energy = -0.135085636010E+04 energy without entropy= -0.135085636010E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4106 2 -42.7908 3 -43.4106 4 -42.8260 5 -42.9320 6 -42.9787 7 -42.7390 8 -42.7908 9 -42.6067 10 -42.8260 11 -42.9320 12 -43.0176 13 -42.9787 14 -42.7390 15 -42.6067 16 -43.0176 17 -98.0855 18 -98.8817 19 -98.7797 20 -98.1379 21 -98.0855 22 -98.6346 23 -98.8552 24 -98.8817 25 -98.7797 26 -98.1379 27 -98.9200 28 -98.6346 29 -98.8552 30 -98.5759 31 -98.9200 32 -98.5759 33 -77.6862 34 -77.8885 35 -77.9041 36 -77.2489 37 -78.8761 38 -77.6862 39 -78.1900 40 -78.5153 41 -78.3652 42 -78.5186 43 -77.6485 44 -78.4031 45 -78.4277 46 -77.4703 47 -78.5348 48 -78.0860 49 -77.9820 50 -77.8885 51 -78.3621 52 -78.4371 53 -77.9041 54 -78.3160 55 -78.6178 56 -78.4266 57 -78.3603 58 -77.8099 59 -77.2489 60 -77.9532 61 -78.1828 62 -78.6383 63 -78.6577 64 -78.9146 65 -78.6242 66 -78.6359 67 -78.4639 68 -78.0112 69 -78.8761 70 -78.8676 71 -79.2391 72 -78.6340 73 -78.7274 74 -78.8805 75 -78.1655 76 -78.1900 77 -78.5153 78 -78.1786 79 -78.3652 80 -78.5186 81 -77.6485 82 -78.5020 83 -78.4031 84 -78.4277 85 -77.4703 86 -78.4481 87 -78.5348 88 -78.0860 89 -77.9820 90 -78.5616 91 -78.3621 92 -78.4371 93 -78.1758 94 -78.3160 95 -78.6178 96 -78.3055 97 -78.4266 98 -78.3603 99 -77.8099 100 -78.4034 101 -77.9532 102 -78.1828 103 -77.9135 104 -78.6383 105 -78.8676 106 -78.4786 107 -78.6184 108 -78.6577 109 -78.9146 110 -78.6242 111 -78.7397 112 -78.6359 113 -78.4639 114 -78.0112 115 -78.9174 116 -78.8676 117 -79.2391 118 -79.1948 119 -78.6340 120 -78.7274 121 -78.8805 122 -78.6708 123 -78.1655 124 -78.6727 125 -78.1786 126 -78.5020 127 -78.4481 128 -78.5616 129 -78.1758 130 -78.3055 131 -78.4034 132 -77.9135 133 -78.8676 134 -78.4786 135 -78.6184 136 -78.7397 137 -78.9174 138 -79.1948 139 -78.6708 140 -78.6727 141 -42.6208 142 -42.1925 143 -41.9082 144 -42.3260 145 -41.9334 146 -42.1469 147 -41.4406 148 -41.6632 149 -42.4185 150 -42.3993 151 -41.9149 152 -41.9312 153 -41.7444 154 -42.3995 155 -41.8175 156 -41.1801 157 -42.6208 158 -42.1703 159 -42.4787 160 -42.1925 161 -42.1439 162 -42.5545 163 -41.6848 164 -42.1713 165 -42.8422 166 -42.1578 167 -42.1552 168 -41.7966 169 -41.6494 170 -42.2581 171 -41.9082 172 -42.6618 173 -42.3260 174 -42.3099 175 -41.4893 176 -42.7622 177 -42.1656 178 -40.8938 179 -41.9334 180 -42.1469 181 -41.4406 182 -41.7975 183 -41.6632 184 -42.4185 185 -42.3993 186 -42.3129 187 -41.9149 188 -41.9312 189 -41.7444 190 -42.1543 191 -42.3995 192 -41.8175 193 -41.1801 194 -42.3263 195 -42.1703 196 -42.4787 197 -42.6323 198 -42.1439 199 -42.5545 200 -42.7802 201 -41.6848 202 -42.1713 203 -42.8422 204 -42.1996 205 -42.1578 206 -42.1552 207 -41.7966 208 -41.9625 209 -41.6494 210 -42.2316 211 -42.2581 212 -42.2431 213 -42.6618 214 -42.3099 215 -41.4893 216 -42.7622 217 -42.1656 218 -40.8938 219 -41.7975 220 -42.3129 221 -42.1543 222 -42.3263 223 -42.6323 224 -42.7802 225 -42.1996 226 -41.9625 227 -42.2316 228 -42.2431 229 -39.3097 230 -38.6119 231 -38.8335 232 -38.7145 233 -38.7906 234 -39.3097 235 -39.1010 236 -38.6119 237 -38.8091 238 -38.8335 239 -38.7145 240 -38.7906 241 -38.7904 242 -39.1010 243 -38.8091 244 -38.7904 245 -96.5983 246 -96.4101 247 -97.0700 248 -96.7514 249 -96.6989 250 -96.5983 251 -97.4102 252 -96.4101 253 -97.2592 254 -97.0700 255 -96.7514 256 -96.6989 257 -96.1447 258 -97.4102 259 -97.2592 260 -96.1447 E-fermi : -3.4090 XC(G=0): -4.1934 alpha+bet : -3.4415 Fermi energy: -3.4090061940 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0128 2.00000 2 -32.0128 2.00000 3 -31.8190 2.00000 4 -31.8190 2.00000 5 -31.5622 2.00000 6 -31.5622 2.00000 7 -31.5442 2.00000 8 -31.5442 2.00000 9 -31.5248 2.00000 10 -31.5248 2.00000 11 -31.5156 2.00000 12 -31.5156 2.00000 13 -31.4383 2.00000 14 -31.4383 2.00000 15 -31.3336 2.00000 16 -31.3336 2.00000 17 -27.3274 2.00000 18 -27.3274 2.00000 19 -27.2846 2.00000 20 -27.2846 2.00000 21 -27.2561 2.00000 22 -27.2561 2.00000 23 -27.1214 2.00000 24 -27.1214 2.00000 25 -27.0272 2.00000 26 -27.0271 2.00000 27 -26.9608 2.00000 28 -26.9608 2.00000 29 -26.4958 2.00000 30 -26.4958 2.00000 31 -26.4225 2.00000 32 -26.4225 2.00000 33 -23.8833 2.00000 34 -23.8832 2.00000 35 -23.8661 2.00000 36 -23.8660 2.00000 37 -23.7374 2.00000 38 -23.7373 2.00000 39 -23.6887 2.00000 40 -23.6879 2.00000 41 -23.6094 2.00000 42 -23.6085 2.00000 43 -23.5752 2.00000 44 -23.5747 2.00000 45 -23.5012 2.00000 46 -23.5002 2.00000 47 -23.4564 2.00000 48 -23.4559 2.00000 49 -23.4435 2.00000 50 -23.4414 2.00000 51 -23.4323 2.00000 52 -23.4277 2.00000 53 -23.4031 2.00000 54 -23.4006 2.00000 55 -23.3771 2.00000 56 -23.3769 2.00000 57 -23.3221 2.00000 58 -23.3220 2.00000 59 -23.2998 2.00000 60 -23.2989 2.00000 61 -23.2802 2.00000 62 -23.2789 2.00000 63 -23.2504 2.00000 64 -23.2500 2.00000 65 -23.2430 2.00000 66 -23.2428 2.00000 67 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6.48779 17.29153 8.32531 -0.000665 -0.007798 -0.003370 1.36942 5.32794 20.68719 0.040115 0.040228 -0.025177 8.73091 0.45020 10.63169 -0.004701 0.016461 0.009101 7.50345 10.71954 13.40121 -0.005239 -0.019709 0.000111 -0.85594 15.08934 11.24479 -0.052803 0.019890 0.006367 7.16672 0.20814 10.66448 0.006372 0.007394 -0.013893 5.97545 10.86879 13.55979 0.007338 0.006031 0.021641 0.00212 14.32161 12.36218 -0.014870 0.014168 0.032242 1.05754 8.51276 11.79636 0.011423 0.003908 -0.000811 6.69877 17.07611 13.83525 0.000600 -0.015792 0.006743 0.56268 1.14011 21.16062 0.004206 0.015766 -0.005278 1.26202 8.37097 13.33551 -0.000104 -0.005052 -0.011430 6.35775 16.96663 12.30730 0.000215 0.004928 0.004038 0.88197 2.56161 20.58776 -0.003528 0.016484 0.002236 2.23561 8.22289 9.09265 -0.007680 -0.022340 -0.014430 2.97711 7.17324 8.17871 -0.023987 0.003792 -0.006091 0.59916 24.33913 11.61620 -0.008697 -0.000602 -0.002991 5.78976 14.26875 13.73335 0.005218 0.019212 0.024193 0.28001 24.45678 13.14120 -0.005972 -0.009636 0.003284 6.27404 12.76852 13.79448 -0.015343 0.008025 -0.016533 5.02960 19.18536 18.42775 -0.016081 -0.006304 0.008384 -0.02681 21.53461 19.65044 -0.005077 0.012433 0.007673 4.75214 20.75501 18.50315 -0.008082 0.000909 -0.002452 0.18464 19.92420 19.96595 -0.003222 -0.010956 -0.016611 5.95532 19.88649 11.25704 0.009800 -0.004525 0.001524 1.85451 5.46788 14.10875 -0.008267 -0.006846 -0.002745 6.03247 13.16565 20.47563 -0.022927 -0.008914 -0.001995 0.57905 14.95454 17.72912 0.025936 -0.006685 0.003685 6.67422 21.17568 11.83824 -0.007485 -0.003210 -0.002363 1.06064 4.17631 13.63848 0.001576 0.000776 0.004910 6.49444 14.66824 20.90508 0.018523 0.014214 0.022322 -0.22753 14.31719 16.50993 0.008685 -0.000610 -0.011003 1.61148 20.53975 16.53639 -0.003790 -0.005881 -0.011464 6.11956 4.87993 8.85943 -0.009207 -0.002163 0.006792 1.48441 18.26583 19.70839 -0.010970 0.010925 0.004766 4.80647 10.40417 18.28490 -0.012035 -0.000294 0.012440 0.40399 20.83457 17.47602 0.023834 0.022442 0.009530 7.54235 4.55857 8.32531 -0.000665 -0.007798 -0.003370 0.31486 18.06090 20.68719 0.040115 0.040228 -0.025177 6.26602 9.89180 18.46442 -0.002027 -0.004938 0.006009 6.44889 23.45249 13.40121 -0.005239 -0.019709 0.000111 0.19861 2.35638 11.24479 -0.052803 0.019890 0.006367 -0.51420 11.61685 15.39490 0.000231 0.001958 -0.001076 4.92089 23.60174 13.55979 0.007338 0.006031 0.021641 1.05668 1.58865 12.36218 -0.014870 0.014168 0.032242 0.62033 12.64940 15.04012 -0.006096 -0.013599 -0.002326 0.00298 21.24571 11.79636 0.011423 0.003908 -0.000811 7.75333 4.34316 13.83525 0.000600 -0.015792 0.006743 -0.49187 13.87306 21.16062 0.004206 0.015766 -0.005278 6.56432 14.58783 16.74628 -0.008247 0.005789 -0.004445 0.20746 21.10392 13.33551 -0.000104 -0.005052 -0.011430 7.41231 4.23368 12.30730 0.000215 0.004928 0.004038 -0.17259 15.29456 20.58776 -0.003528 0.016484 0.002236 6.18082 13.07361 16.97710 0.002271 -0.000174 -0.008671 1.18105 20.95585 9.09265 -0.007680 -0.022340 -0.014430 5.04621 17.51426 16.88165 0.006053 -0.015855 -0.004843 1.92255 19.90619 8.17871 -0.023987 0.003792 -0.006091 3.59981 18.02377 17.24288 0.004700 -0.000213 0.011197 6.84432 1.53579 13.73335 0.005218 0.019212 0.024193 7.32860 0.03557 13.79448 -0.015343 0.008025 -0.016533 6.08416 6.45240 18.42775 -0.016081 -0.006304 0.008384 1.02775 8.80166 19.65044 -0.005077 0.012433 0.007673 5.80670 8.02206 18.50315 -0.008082 0.000909 -0.002452 1.23920 7.19125 19.96595 -0.003222 -0.010956 -0.016611 1.63361 2.22158 17.72912 0.025936 -0.006685 0.003685 0.82702 1.58423 16.50993 0.008685 -0.000610 -0.011003 3.75191 23.13712 18.28490 -0.012035 -0.000294 0.012440 5.21146 22.62475 18.46442 -0.002027 -0.004938 0.006009 -1.56876 24.34981 15.39490 0.000231 0.001958 -0.001076 -0.43423 25.38235 15.04012 -0.006096 -0.013599 -0.002326 7.61888 1.85487 16.74628 -0.008247 0.005789 -0.004445 7.23538 0.34065 16.97710 0.002271 -0.000174 -0.008671 6.10077 4.78131 16.88165 0.006053 -0.015855 -0.004843 4.65437 5.29082 17.24288 0.004700 -0.000213 0.011197 8.93170 7.89105 9.18018 -0.014529 0.017736 0.001168 4.73817 9.89969 10.31093 0.005401 0.002017 0.007100 5.82255 6.65844 14.08739 0.003717 -0.000631 0.001336 1.92680 18.96107 11.25342 0.000882 0.002130 -0.007046 5.73207 2.56849 18.88783 -0.004558 -0.006962 -0.004567 7.87714 20.62400 9.18018 -0.014529 0.017736 0.001168 -0.81342 17.45676 16.67087 0.004411 -0.004208 -0.008062 3.68361 22.63264 10.31093 0.005401 0.002017 0.007100 2.79137 15.68076 15.32019 -0.001790 -0.001742 0.002593 4.76799 19.39139 14.08739 0.003717 -0.000631 0.001336 2.98136 6.22811 11.25342 0.000882 0.002130 -0.007046 4.67751 15.30144 18.88783 -0.004558 -0.006962 -0.004567 1.79448 12.70077 18.99265 0.007853 -0.007678 -0.012451 0.24114 4.72380 16.67087 0.004411 -0.004208 -0.008062 3.84593 2.94781 15.32019 -0.001790 -0.001742 0.002593 0.73992 25.43372 18.99265 0.007853 -0.007678 -0.012451 1.60958 9.77527 10.33875 0.002894 -0.002690 0.010582 7.71840 10.34365 11.23022 0.001536 -0.003761 -0.000900 3.10301 5.99711 15.61916 0.004790 0.002819 0.000965 4.69310 19.65344 9.65301 -0.003486 -0.002799 -0.000349 2.81068 3.60713 18.35110 0.002936 0.000273 0.002778 0.55503 22.50823 10.33875 0.002894 -0.002690 0.010582 5.96231 16.19246 15.51711 0.006940 -0.002844 -0.002466 6.66384 23.07660 11.23022 0.001536 -0.003761 -0.000900 -0.16546 14.90877 14.49171 0.001890 0.008527 -0.009917 2.04846 18.73006 15.61916 0.004790 0.002819 0.000965 5.74766 6.92048 9.65301 -0.003486 -0.002799 -0.000349 1.75612 16.34008 18.35110 0.002936 0.000273 0.002778 4.52301 12.01053 19.96973 0.011210 0.007119 -0.005612 7.01687 3.45950 15.51711 0.006940 -0.002844 -0.002466 0.88909 2.17582 14.49171 0.001890 0.008527 -0.009917 3.46845 24.74349 19.96973 0.011210 0.007119 -0.005612 ----------------------------------------------------------------------------------- total drift: 0.020236 0.050816 -0.003264 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7173909096 eV energy without entropy= -1371.7173909096 energy(sigma->0) = -1371.71739091 d Force = 0.3360089E-02[-0.305E-03, 0.702E-02] d Energy = 0.3450875E-02-0.908E-04 d Force =-0.1745152E+02[-0.174E+02,-0.175E+02] d Ewald =-0.1745152E+02 0.220E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1761692E-02 (-0.2537711E-01) number of electron 1120.0000079 magnetization augmentation part 70.0724924 magnetization free energy = -0.135085811819E+04 energy without entropy= -0.135085811819E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5532285E-03 (-0.6318808E-03) number of electron 1120.0000079 magnetization augmentation part 70.0727474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0718 1.0718 free energy = -0.135085867142E+04 energy without entropy= -0.135085867142E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4357070E-04 (-0.1684384E-04) number of electron 1120.0000079 magnetization augmentation part 70.0724578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3985 1.0397 1.7573 free energy = -0.135085862785E+04 energy without entropy= -0.135085862785E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6053117E-05 (-0.8122275E-05) number of electron 1120.0000079 magnetization augmentation part 70.0724578 magnetization free energy = -0.135085862179E+04 energy without entropy= -0.135085862179E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4128 2 -42.7924 3 -43.4128 4 -42.8240 5 -42.9324 6 -42.9763 7 -42.7411 8 -42.7924 9 -42.6063 10 -42.8240 11 -42.9324 12 -43.0183 13 -42.9763 14 -42.7411 15 -42.6063 16 -43.0183 17 -98.0834 18 -98.8819 19 -98.7822 20 -98.1364 21 -98.0834 22 -98.6349 23 -98.8563 24 -98.8819 25 -98.7822 26 -98.1364 27 -98.9197 28 -98.6349 29 -98.8563 30 -98.5777 31 -98.9197 32 -98.5777 33 -77.6899 34 -77.8889 35 -77.9083 36 -77.2357 37 -78.8784 38 -77.6899 39 -78.1889 40 -78.5165 41 -78.3649 42 -78.5192 43 -77.6516 44 -78.4042 45 -78.4296 46 -77.4662 47 -78.5315 48 -78.0865 49 -77.9795 50 -77.8889 51 -78.3652 52 -78.4423 53 -77.9083 54 -78.3137 55 -78.6161 56 -78.4281 57 -78.3658 58 -77.8080 59 -77.2357 60 -77.9535 61 -78.1828 62 -78.6390 63 -78.6592 64 -78.9159 65 -78.6230 66 -78.6348 67 -78.4637 68 -78.0146 69 -78.8784 70 -78.8691 71 -79.2396 72 -78.6340 73 -78.7291 74 -78.8812 75 -78.1665 76 -78.1889 77 -78.5165 78 -78.1747 79 -78.3649 80 -78.5192 81 -77.6516 82 -78.5047 83 -78.4042 84 -78.4296 85 -77.4662 86 -78.4469 87 -78.5315 88 -78.0865 89 -77.9795 90 -78.5594 91 -78.3652 92 -78.4423 93 -78.1796 94 -78.3137 95 -78.6161 96 -78.3080 97 -78.4281 98 -78.3658 99 -77.8080 100 -78.4027 101 -77.9535 102 -78.1828 103 -77.9157 104 -78.6390 105 -78.8688 106 -78.4776 107 -78.6202 108 -78.6592 109 -78.9159 110 -78.6230 111 -78.7384 112 -78.6348 113 -78.4637 114 -78.0146 115 -78.9172 116 -78.8691 117 -79.2396 118 -79.1962 119 -78.6340 120 -78.7291 121 -78.8812 122 -78.6697 123 -78.1665 124 -78.6722 125 -78.1747 126 -78.5047 127 -78.4469 128 -78.5594 129 -78.1796 130 -78.3080 131 -78.4027 132 -77.9157 133 -78.8688 134 -78.4776 135 -78.6202 136 -78.7384 137 -78.9172 138 -79.1962 139 -78.6697 140 -78.6722 141 -42.6249 142 -42.1972 143 -41.9077 144 -42.3251 145 -41.9366 146 -42.1486 147 -41.4369 148 -41.6654 149 -42.4214 150 -42.3961 151 -41.9146 152 -41.9327 153 -41.7521 154 -42.4011 155 -41.8146 156 -41.1971 157 -42.6249 158 -42.1727 159 -42.4711 160 -42.1972 161 -42.1461 162 -42.5473 163 -41.6837 164 -42.1734 165 -42.8452 166 -42.1588 167 -42.1554 168 -41.7951 169 -41.6556 170 -42.2622 171 -41.9077 172 -42.6604 173 -42.3251 174 -42.3156 175 -41.4889 176 -42.7603 177 -42.1639 178 -40.8943 179 -41.9366 180 -42.1486 181 -41.4369 182 -41.7946 183 -41.6654 184 -42.4214 185 -42.3961 186 -42.3105 187 -41.9146 188 -41.9327 189 -41.7521 190 -42.1519 191 -42.4011 192 -41.8146 193 -41.1971 194 -42.3232 195 -42.1727 196 -42.4711 197 -42.6370 198 -42.1461 199 -42.5473 200 -42.7856 201 -41.6837 202 -42.1734 203 -42.8452 204 -42.1940 205 -42.1588 206 -42.1554 207 -41.7951 208 -41.9603 209 -41.6556 210 -42.2298 211 -42.2622 212 -42.2444 213 -42.6604 214 -42.3156 215 -41.4889 216 -42.7603 217 -42.1639 218 -40.8943 219 -41.7946 220 -42.3105 221 -42.1519 222 -42.3232 223 -42.6370 224 -42.7856 225 -42.1940 226 -41.9603 227 -42.2298 228 -42.2444 229 -39.3104 230 -38.6110 231 -38.8344 232 -38.7158 233 -38.7904 234 -39.3104 235 -39.1010 236 -38.6110 237 -38.8106 238 -38.8344 239 -38.7158 240 -38.7904 241 -38.7901 242 -39.1010 243 -38.8106 244 -38.7901 245 -96.5982 246 -96.4105 247 -97.0695 248 -96.7518 249 -96.6993 250 -96.5982 251 -97.4123 252 -96.4105 253 -97.2622 254 -97.0695 255 -96.7518 256 -96.6993 257 -96.1452 258 -97.4123 259 -97.2622 260 -96.1452 E-fermi : -3.4115 XC(G=0): -4.1933 alpha+bet : -3.4415 Fermi energy: -3.4115000317 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0136 2.00000 2 -32.0136 2.00000 3 -31.8190 2.00000 4 -31.8190 2.00000 5 -31.5632 2.00000 6 -31.5632 2.00000 7 -31.5457 2.00000 8 -31.5457 2.00000 9 -31.5246 2.00000 10 -31.5246 2.00000 11 -31.5154 2.00000 12 -31.5154 2.00000 13 -31.4395 2.00000 14 -31.4395 2.00000 15 -31.3328 2.00000 16 -31.3328 2.00000 17 -27.3267 2.00000 18 -27.3267 2.00000 19 -27.2857 2.00000 20 -27.2857 2.00000 21 -27.2551 2.00000 22 -27.2551 2.00000 23 -27.1230 2.00000 24 -27.1230 2.00000 25 -27.0264 2.00000 26 -27.0264 2.00000 27 -26.9599 2.00000 28 -26.9599 2.00000 29 -26.4948 2.00000 30 -26.4948 2.00000 31 -26.4237 2.00000 32 -26.4237 2.00000 33 -23.8815 2.00000 34 -23.8814 2.00000 35 -23.8678 2.00000 36 -23.8677 2.00000 37 -23.7395 2.00000 38 -23.7395 2.00000 39 -23.6870 2.00000 40 -23.6862 2.00000 41 -23.6098 2.00000 42 -23.6089 2.00000 43 -23.5770 2.00000 44 -23.5765 2.00000 45 -23.5044 2.00000 46 -23.5036 2.00000 47 -23.4579 2.00000 48 -23.4575 2.00000 49 -23.4423 2.00000 50 -23.4405 2.00000 51 -23.4303 2.00000 52 -23.4255 2.00000 53 -23.4030 2.00000 54 -23.4002 2.00000 55 -23.3786 2.00000 56 -23.3785 2.00000 57 -23.3193 2.00000 58 -23.3192 2.00000 59 -23.3005 2.00000 60 -23.2996 2.00000 61 -23.2804 2.00000 62 -23.2790 2.00000 63 -23.2512 2.00000 64 -23.2508 2.00000 65 -23.2427 2.00000 66 -23.2425 2.00000 67 -23.1898 2.00000 68 -23.1891 2.00000 69 -23.1743 2.00000 70 -23.1736 2.00000 71 -23.1077 2.00000 72 -23.1074 2.00000 73 -23.0794 2.00000 74 -23.0792 2.00000 75 -23.0673 2.00000 76 -23.0667 2.00000 77 -23.0637 2.00000 78 -23.0631 2.00000 79 -23.0589 2.00000 80 -23.0588 2.00000 81 -23.0479 2.00000 82 -23.0473 2.00000 83 -23.0146 2.00000 84 -23.0138 2.00000 85 -23.0085 2.00000 86 -23.0078 2.00000 87 -22.9913 2.00000 88 -22.9908 2.00000 89 -22.9685 2.00000 90 -22.9684 2.00000 91 -22.9166 2.00000 92 -22.9164 2.00000 93 -22.8770 2.00000 94 -22.8769 2.00000 95 -22.8467 2.00000 96 -22.8466 2.00000 97 -22.8247 2.00000 98 -22.8247 2.00000 99 -22.8134 2.00000 100 -22.8134 2.00000 101 -22.7901 2.00000 102 -22.7899 2.00000 103 -22.7666 2.00000 104 -22.7666 2.00000 105 -22.7422 2.00000 106 -22.7421 2.00000 107 -22.7228 2.00000 108 -22.7227 2.00000 109 -22.6617 2.00000 110 -22.6617 2.00000 111 -22.5919 2.00000 112 -22.5916 2.00000 113 -22.4257 2.00000 114 -22.4257 2.00000 115 -22.3413 2.00000 116 -22.3412 2.00000 117 -22.2658 2.00000 118 -22.2658 2.00000 119 -22.1891 2.00000 120 -22.1891 2.00000 121 -22.1497 2.00000 122 -22.1497 2.00000 123 -22.1452 2.00000 124 -22.1452 2.00000 125 -17.0454 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10.63228 0.000932 0.013728 0.010633 7.50336 10.71931 13.40167 -0.004775 -0.019902 -0.001177 -0.85662 15.09068 11.24491 -0.033951 0.005690 0.003305 7.16701 0.20803 10.66355 -0.000256 0.002087 -0.010684 5.97531 10.86824 13.55979 0.005492 0.006830 0.019988 0.00093 14.32460 12.36386 -0.011938 0.013367 0.014653 1.05740 8.51249 11.79663 0.011420 0.001788 0.001100 6.69899 17.07539 13.83525 0.000013 -0.016611 0.008005 0.56345 1.14090 21.16069 0.000681 0.007734 0.000855 1.26169 8.37032 13.33581 0.000967 -0.003820 -0.009946 6.35768 16.96635 12.30726 -0.000215 0.004985 0.004948 0.88239 2.56188 20.58771 -0.000594 0.007872 -0.003105 2.23531 8.22253 9.09208 -0.006609 -0.004713 -0.009345 2.97599 7.17345 8.17748 -0.014740 0.002759 -0.012748 0.59962 24.33914 11.61586 -0.007407 0.002557 -0.000817 5.78972 14.26831 13.73423 0.005465 0.008784 0.019677 0.28014 24.45654 13.14067 -0.002450 -0.004997 -0.000468 6.27417 12.76797 13.79370 -0.004514 -0.002316 -0.006171 5.02986 19.18541 18.42786 -0.015439 -0.007983 0.008102 -0.02707 21.53532 19.65133 -0.009521 0.002642 0.007713 4.75216 20.75490 18.50329 -0.005086 -0.001122 -0.001428 0.18489 19.92437 19.96573 -0.007593 -0.005569 -0.017559 5.95554 19.88604 11.25734 0.004684 -0.007000 -0.002862 1.85471 5.46740 14.10859 -0.006518 -0.005202 -0.000863 6.03254 13.16543 20.47587 -0.016177 -0.002421 -0.001703 0.57942 14.95465 17.72960 0.022392 -0.009749 -0.000733 6.67404 21.17511 11.83844 -0.006617 -0.001230 -0.001833 1.06075 4.17599 13.63854 0.000871 -0.004128 0.005825 6.49521 14.66805 20.90620 0.019118 0.008457 0.017389 -0.22738 14.31706 16.50985 0.011931 -0.000070 -0.000978 1.61098 20.53970 16.53635 -0.003381 -0.006428 -0.011831 6.11879 4.87970 8.85996 -0.008802 0.003289 0.006755 1.48448 18.26636 19.70832 -0.000746 -0.000130 -0.008609 4.80632 10.40394 18.28529 -0.008471 -0.004315 0.007182 0.40481 20.83532 17.47736 0.016558 0.018261 0.013460 7.54204 4.55891 8.32513 -0.012583 -0.010512 0.000008 0.31561 18.06131 20.68653 0.010219 0.008512 -0.011282 6.26586 9.89176 18.46498 -0.006301 -0.006824 -0.000930 6.44880 23.45227 13.40167 -0.004775 -0.019902 -0.001177 0.19794 2.35772 11.24491 -0.033951 0.005690 0.003305 -0.51396 11.61725 15.39419 -0.006182 0.002762 0.001229 4.92075 23.60119 13.55979 0.005492 0.006830 0.019988 1.05549 1.59165 12.36386 -0.011938 0.013367 0.014653 0.62124 12.64900 15.03999 -0.004473 0.000434 -0.001939 0.00284 21.24544 11.79663 0.011420 0.001788 0.001100 7.75355 4.34243 13.83525 0.000013 -0.016611 0.008005 -0.49111 13.87386 21.16069 0.000681 0.007734 0.000855 6.56422 14.58778 16.74648 -0.005816 -0.009806 0.008062 0.20713 21.10328 13.33581 0.000967 -0.003820 -0.009946 7.41223 4.23340 12.30726 -0.000215 0.004985 0.004948 -0.17217 15.29483 20.58771 -0.000594 0.007872 -0.003105 6.18076 13.07315 16.97743 0.006206 0.005301 -0.006326 1.18075 20.95549 9.09208 -0.006609 -0.004713 -0.009345 5.04645 17.51382 16.88158 0.000804 -0.013080 -0.000732 1.92143 19.90640 8.17748 -0.014740 0.002759 -0.012748 3.59992 18.02343 17.24343 0.002213 -0.000374 0.007885 6.84428 1.53535 13.73423 0.005465 0.008784 0.019677 7.32873 0.03502 13.79370 -0.004514 -0.002316 -0.006171 6.08442 6.45246 18.42786 -0.015439 -0.007983 0.008102 1.02749 8.80237 19.65133 -0.009521 0.002642 0.007713 5.80671 8.02194 18.50329 -0.005086 -0.001122 -0.001428 1.23944 7.19142 19.96573 -0.007593 -0.005569 -0.017559 1.63398 2.22170 17.72960 0.022392 -0.009749 -0.000733 0.82718 1.58411 16.50985 0.011931 -0.000070 -0.000978 3.75176 23.13689 18.28529 -0.008471 -0.004315 0.007182 5.21130 22.62472 18.46498 -0.006301 -0.006824 -0.000930 -1.56852 24.35021 15.39419 -0.006182 0.002762 0.001229 -0.43332 25.38196 15.03999 -0.004473 0.000434 -0.001939 7.61878 1.85483 16.74648 -0.005816 -0.009806 0.008062 7.23532 0.34019 16.97743 0.006206 0.005301 -0.006326 6.10101 4.78086 16.88158 0.000804 -0.013080 -0.000732 4.65447 5.29048 17.24343 0.002213 -0.000374 0.007885 8.93067 7.89099 9.18056 -0.012856 0.017988 -0.000302 4.73795 9.89949 10.31097 0.004272 0.003343 0.005277 5.82251 6.65830 14.08778 0.003230 -0.000813 0.000782 1.92658 18.96144 11.25333 0.001906 0.002594 -0.007646 5.73227 2.56831 18.88828 -0.004403 -0.006270 -0.004698 7.87611 20.62395 9.18056 -0.012856 0.017988 -0.000302 -0.81371 17.45693 16.67075 0.004762 -0.003830 -0.007895 3.68339 22.63244 10.31097 0.004272 0.003343 0.005277 2.79138 15.68061 15.31989 -0.001841 0.000065 0.003810 4.76796 19.39126 14.08778 0.003230 -0.000813 0.000782 2.98113 6.22848 11.25333 0.001906 0.002594 -0.007646 4.67771 15.30127 18.88828 -0.004403 -0.006270 -0.004698 1.79471 12.70033 18.99258 0.007797 -0.007477 -0.012945 0.24085 4.72398 16.67075 0.004762 -0.003830 -0.007895 3.84593 2.94766 15.31989 -0.001841 0.000065 0.003810 0.74015 25.43328 18.99258 0.007797 -0.007477 -0.012945 1.60933 9.77467 10.33901 0.002660 -0.001554 0.011573 7.71791 10.34313 11.23035 0.002616 -0.002704 -0.001453 3.10307 5.99706 15.61900 0.004087 0.002757 0.001032 4.69333 19.65358 9.65345 -0.004609 -0.003378 -0.000862 2.81069 3.60739 18.35086 0.003399 -0.000674 0.002942 0.55477 22.50762 10.33901 0.002660 -0.001554 0.011573 5.96221 16.19178 15.51706 0.007089 -0.002489 -0.002264 6.66335 23.07608 11.23035 0.002616 -0.002704 -0.001453 -0.16535 14.90853 14.49193 0.001616 0.009269 -0.012027 2.04851 18.73001 15.61900 0.004087 0.002757 0.001032 5.74789 6.92062 9.65345 -0.004609 -0.003378 -0.000862 1.75613 16.34034 18.35086 0.003399 -0.000674 0.002942 4.52304 12.01044 19.97020 0.011570 0.006886 -0.005805 7.01677 3.45883 15.51706 0.007089 -0.002489 -0.002264 0.88921 2.17557 14.49193 0.001616 0.009269 -0.012027 3.46848 24.74339 19.97020 0.011570 0.006886 -0.005805 ----------------------------------------------------------------------------------- total drift: 0.015422 0.059782 0.049691 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7190516326 eV energy without entropy= -1371.7190516326 energy(sigma->0) = -1371.71905163 d Force = 0.1637540E-02[ 0.112E-02, 0.215E-02] d Energy = 0.1660723E-02-0.232E-04 d Force = 0.4926668E+01[ 0.493E+01, 0.493E+01] d Ewald = 0.4926668E+01-0.537E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001661 1 .order -0.001638 -0.002155 -0.001120 (g-gl).g = 0.102E-01 g.g = 0.105E-01 gl.gl = 0.174E-01 g(Force) = 0.105E-01 g(Stress)= 0.000E+00 ortho = 0.632E-03 gamma = 0.58779 trial = 0.19739 opt step = 0.41123 (harmonic = 0.41123) maximal distance =0.00624641 next E = -1371.719635 (d E = -0.00224) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.8314191E-03 (-0.2994565E-01) number of electron 1120.0000079 magnetization augmentation part 70.0723579 magnetization free energy = -0.135085945927E+04 energy without entropy= -0.135085945927E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.6602444E-03 (-0.7546612E-03) number of electron 1120.0000079 magnetization augmentation part 70.0726875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0801 1.0801 free energy = -0.135086011951E+04 energy without entropy= -0.135086011951E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.5086504E-04 (-0.2015548E-04) number of electron 1120.0000079 magnetization augmentation part 70.0723701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 1.0269 1.7879 free energy = -0.135086006865E+04 energy without entropy= -0.135086006865E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.6659160E-05 (-0.9853988E-05) number of electron 1120.0000079 magnetization augmentation part 70.0723701 magnetization free energy = -0.135086006199E+04 energy without entropy= -0.135086006199E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4150 2 -42.7935 3 -43.4150 4 -42.8211 5 -42.9321 6 -42.9745 7 -42.7426 8 -42.7935 9 -42.6058 10 -42.8211 11 -42.9321 12 -43.0188 13 -42.9745 14 -42.7426 15 -42.6058 16 -43.0188 17 -98.0808 18 -98.8816 19 -98.7841 20 -98.1354 21 -98.0808 22 -98.6342 23 -98.8570 24 -98.8816 25 -98.7841 26 -98.1354 27 -98.9194 28 -98.6342 29 -98.8570 30 -98.5790 31 -98.9194 32 -98.5790 33 -77.6935 34 -77.8887 35 -77.9117 36 -77.2212 37 -78.8811 38 -77.6935 39 -78.1872 40 -78.5173 41 -78.3641 42 -78.5193 43 -77.6557 44 -78.4052 45 -78.4312 46 -77.4619 47 -78.5274 48 -78.0873 49 -77.9775 50 -77.8887 51 -78.3677 52 -78.4473 53 -77.9117 54 -78.3102 55 -78.6138 56 -78.4295 57 -78.3710 58 -77.8063 59 -77.2212 60 -77.9528 61 -78.1823 62 -78.6390 63 -78.6603 64 -78.9169 65 -78.6222 66 -78.6338 67 -78.4627 68 -78.0195 69 -78.8811 70 -78.8702 71 -79.2393 72 -78.6336 73 -78.7304 74 -78.8827 75 -78.1671 76 -78.1872 77 -78.5173 78 -78.1700 79 -78.3641 80 -78.5193 81 -77.6557 82 -78.5076 83 -78.4052 84 -78.4312 85 -77.4619 86 -78.4461 87 -78.5274 88 -78.0873 89 -77.9775 90 -78.5572 91 -78.3677 92 -78.4473 93 -78.1832 94 -78.3102 95 -78.6138 96 -78.3101 97 -78.4295 98 -78.3710 99 -77.8063 100 -78.4019 101 -77.9528 102 -78.1823 103 -77.9177 104 -78.6390 105 -78.8696 106 -78.4773 107 -78.6235 108 -78.6603 109 -78.9169 110 -78.6222 111 -78.7367 112 -78.6338 113 -78.4627 114 -78.0195 115 -78.9175 116 -78.8702 117 -79.2393 118 -79.1975 119 -78.6336 120 -78.7304 121 -78.8827 122 -78.6680 123 -78.1671 124 -78.6717 125 -78.1700 126 -78.5076 127 -78.4461 128 -78.5572 129 -78.1832 130 -78.3101 131 -78.4019 132 -77.9177 133 -78.8696 134 -78.4773 135 -78.6235 136 -78.7367 137 -78.9175 138 -79.1975 139 -78.6680 140 -78.6717 141 -42.6291 142 -42.2021 143 -41.9065 144 -42.3232 145 -41.9393 146 -42.1498 147 -41.4334 148 -41.6666 149 -42.4244 150 -42.3933 151 -41.9140 152 -41.9337 153 -41.7616 154 -42.4026 155 -41.8104 156 -41.2166 157 -42.6291 158 -42.1744 159 -42.4633 160 -42.2021 161 -42.1480 162 -42.5397 163 -41.6817 164 -42.1755 165 -42.8488 166 -42.1592 167 -42.1551 168 -41.7943 169 -41.6617 170 -42.2661 171 -41.9065 172 -42.6582 173 -42.3232 174 -42.3211 175 -41.4891 176 -42.7603 177 -42.1630 178 -40.8966 179 -41.9393 180 -42.1498 181 -41.4334 182 -41.7912 183 -41.6666 184 -42.4244 185 -42.3933 186 -42.3073 187 -41.9140 188 -41.9337 189 -41.7616 190 -42.1500 191 -42.4026 192 -41.8104 193 -41.2166 194 -42.3205 195 -42.1744 196 -42.4633 197 -42.6415 198 -42.1480 199 -42.5397 200 -42.7912 201 -41.6817 202 -42.1755 203 -42.8488 204 -42.1871 205 -42.1592 206 -42.1551 207 -41.7943 208 -41.9576 209 -41.6617 210 -42.2279 211 -42.2661 212 -42.2455 213 -42.6582 214 -42.3211 215 -41.4891 216 -42.7603 217 -42.1630 218 -40.8966 219 -41.7912 220 -42.3073 221 -42.1500 222 -42.3205 223 -42.6415 224 -42.7912 225 -42.1871 226 -41.9576 227 -42.2279 228 -42.2455 229 -39.3101 230 -38.6090 231 -38.8346 232 -38.7170 233 -38.7902 234 -39.3101 235 -39.1005 236 -38.6090 237 -38.8117 238 -38.8346 239 -38.7170 240 -38.7902 241 -38.7899 242 -39.1005 243 -38.8117 244 -38.7899 245 -96.5971 246 -96.4100 247 -97.0685 248 -96.7514 249 -96.6996 250 -96.5971 251 -97.4141 252 -96.4100 253 -97.2649 254 -97.0685 255 -96.7514 256 -96.6996 257 -96.1464 258 -97.4141 259 -97.2649 260 -96.1464 E-fermi : -3.4107 XC(G=0): -4.1921 alpha+bet : -3.4415 Fermi energy: -3.4107080129 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0133 2.00000 2 -32.0133 2.00000 3 -31.8185 2.00000 4 -31.8185 2.00000 5 -31.5633 2.00000 6 -31.5633 2.00000 7 -31.5468 2.00000 8 -31.5468 2.00000 9 -31.5244 2.00000 10 -31.5244 2.00000 11 -31.5152 2.00000 12 -31.5152 2.00000 13 -31.4407 2.00000 14 -31.4407 2.00000 15 -31.3308 2.00000 16 -31.3308 2.00000 17 -27.3259 2.00000 18 -27.3259 2.00000 19 -27.2864 2.00000 20 -27.2864 2.00000 21 -27.2539 2.00000 22 -27.2539 2.00000 23 -27.1244 2.00000 24 -27.1244 2.00000 25 -27.0248 2.00000 26 -27.0248 2.00000 27 -26.9583 2.00000 28 -26.9583 2.00000 29 -26.4943 2.00000 30 -26.4943 2.00000 31 -26.4245 2.00000 32 -26.4245 2.00000 33 -23.8811 2.00000 34 -23.8810 2.00000 35 -23.8677 2.00000 36 -23.8676 2.00000 37 -23.7412 2.00000 38 -23.7412 2.00000 39 -23.6857 2.00000 40 -23.6849 2.00000 41 -23.6108 2.00000 42 -23.6098 2.00000 43 -23.5785 2.00000 44 -23.5780 2.00000 45 -23.5079 2.00000 46 -23.5071 2.00000 47 -23.4591 2.00000 48 -23.4587 2.00000 49 -23.4412 2.00000 50 -23.4396 2.00000 51 -23.4279 2.00000 52 -23.4230 2.00000 53 -23.4028 2.00000 54 -23.3996 2.00000 55 -23.3798 2.00000 56 -23.3796 2.00000 57 -23.3158 2.00000 58 -23.3157 2.00000 59 -23.3007 2.00000 60 -23.2997 2.00000 61 -23.2798 2.00000 62 -23.2784 2.00000 63 -23.2529 2.00000 64 -23.2525 2.00000 65 -23.2417 2.00000 66 -23.2416 2.00000 67 -23.1908 2.00000 68 -23.1902 2.00000 69 -23.1719 2.00000 70 -23.1713 2.00000 71 -23.1067 2.00000 72 -23.1062 2.00000 73 -23.0805 2.00000 74 -23.0803 2.00000 75 -23.0667 2.00000 76 -23.0666 2.00000 77 -23.0656 2.00000 78 -23.0654 2.00000 79 -23.0576 2.00000 80 -23.0575 2.00000 81 -23.0465 2.00000 82 -23.0460 2.00000 83 -23.0162 2.00000 84 -23.0155 2.00000 85 -23.0088 2.00000 86 -23.0084 2.00000 87 -22.9899 2.00000 88 -22.9893 2.00000 89 -22.9710 2.00000 90 -22.9709 2.00000 91 -22.9162 2.00000 92 -22.9160 2.00000 93 -22.8763 2.00000 94 -22.8763 2.00000 95 -22.8445 2.00000 96 -22.8444 2.00000 97 -22.8283 2.00000 98 -22.8283 2.00000 99 -22.8125 2.00000 100 -22.8124 2.00000 101 -22.7915 2.00000 102 -22.7913 2.00000 103 -22.7624 2.00000 104 -22.7624 2.00000 105 -22.7410 2.00000 106 -22.7409 2.00000 107 -22.7241 2.00000 108 -22.7241 2.00000 109 -22.6636 2.00000 110 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0.009059 0.006623 2.53912 5.53398 19.70825 0.010378 -0.012051 -0.022882 1.46026 8.10319 17.47881 0.008729 0.013897 0.017634 6.48715 17.29224 8.32493 -0.025447 -0.012865 0.003627 1.37099 5.32881 20.68581 -0.022359 -0.026400 0.004113 8.73034 0.45420 10.63293 0.006836 0.010924 0.012406 7.50326 10.71907 13.40217 -0.004368 -0.020196 -0.002386 -0.85735 15.09213 11.24504 -0.013596 -0.009125 0.000520 7.16733 0.20791 10.66255 -0.007557 -0.003463 -0.007200 5.97516 10.86764 13.55979 0.003334 0.007510 0.018428 -0.00036 14.32785 12.36568 -0.008923 0.012678 -0.003742 1.05725 8.51220 11.79692 0.011464 -0.000246 0.003030 6.69924 17.07461 13.83526 -0.000759 -0.017386 0.009382 0.56427 1.14177 21.16078 -0.003189 -0.001000 0.007990 1.26133 8.36962 13.33614 0.002204 -0.002642 -0.008053 6.35759 16.96605 12.30721 -0.000808 0.004924 0.006160 0.88283 2.56217 20.58766 0.002703 -0.001708 -0.009028 2.23499 8.22214 9.09146 -0.005652 0.014496 -0.003629 2.97479 7.17368 8.17615 -0.005083 0.001797 -0.020074 0.60012 24.33915 11.61549 -0.005836 0.006208 0.001685 5.78967 14.26783 13.73518 0.005774 -0.002734 0.014910 0.28029 24.45629 13.14010 0.001407 -0.000126 -0.004133 6.27431 12.76738 13.79285 0.007126 -0.013585 0.005056 5.03015 19.18547 18.42798 -0.014767 -0.010042 0.007800 -0.02735 21.53609 19.65231 -0.014399 -0.007527 0.007724 4.75218 20.75477 18.50345 -0.001836 -0.003264 -0.000133 0.18515 19.92455 19.96550 -0.012208 0.000170 -0.018417 5.95579 19.88556 11.25767 -0.000853 -0.009669 -0.007175 1.85493 5.46688 14.10842 -0.004407 -0.003381 0.001685 6.03261 13.16518 20.47614 -0.008865 0.004609 -0.001192 0.57983 14.95478 17.73012 0.018455 -0.013182 -0.005447 6.67385 21.17450 11.83866 -0.005748 0.000914 -0.000938 1.06087 4.17564 13.63860 0.000175 -0.009190 0.007041 6.49604 14.66783 20.90742 0.020138 0.002144 0.012350 -0.22720 14.31692 16.50976 0.015468 0.000486 0.010011 1.61043 20.53966 16.53631 -0.002985 -0.006881 -0.012165 6.11796 4.87945 8.86054 -0.008625 0.009059 0.006623 1.48456 18.26694 19.70825 0.010378 -0.012051 -0.022882 4.80616 10.40368 18.28571 -0.004704 -0.008674 0.001506 0.40570 20.83614 17.47881 0.008729 0.013897 0.017634 7.54171 4.55929 8.32493 -0.025447 -0.012865 0.003627 0.31643 18.06177 20.68581 -0.022359 -0.026400 0.004113 6.26568 9.89172 18.46558 -0.010926 -0.008772 -0.008332 6.44870 23.45203 13.40217 -0.004368 -0.020196 -0.002386 0.19721 2.35917 11.24504 -0.013596 -0.009125 0.000520 -0.51370 11.61769 15.39341 -0.013141 0.003838 0.003880 4.92060 23.60059 13.55979 0.003334 0.007510 0.018428 1.05419 1.59490 12.36568 -0.008923 0.012678 -0.003742 0.62223 12.64858 15.03984 -0.002808 0.015237 -0.001471 0.00269 21.24515 11.79692 0.011464 -0.000246 0.003030 7.75379 4.34165 13.83526 -0.000759 -0.017386 0.009382 -0.49029 13.87472 21.16078 -0.003189 -0.001000 0.007990 6.56411 14.58773 16.74670 -0.003060 -0.026400 0.021712 0.20677 21.10258 13.33614 0.002204 -0.002642 -0.008053 7.41215 4.23310 12.30721 -0.000808 0.004924 0.006160 -0.17173 15.29512 20.58766 0.002703 -0.001708 -0.009028 6.18069 13.07265 16.97778 0.010542 0.011307 -0.003421 1.18043 20.95510 9.09146 -0.005652 0.014496 -0.003629 5.04671 17.51334 16.88151 -0.004902 -0.009953 0.003970 1.92023 19.90663 8.17615 -0.005083 0.001797 -0.020074 3.60003 18.02307 17.24402 -0.000686 -0.000543 0.004463 6.84423 1.53488 13.73518 0.005774 -0.002734 0.014910 7.32887 0.03442 13.79285 0.007126 -0.013585 0.005056 6.08470 6.45251 18.42798 -0.014767 -0.010042 0.007800 1.02721 8.80313 19.65231 -0.014399 -0.007527 0.007724 5.80673 8.02182 18.50345 -0.001836 -0.003264 -0.000133 1.23971 7.19160 19.96550 -0.012208 0.000170 -0.018417 1.63438 2.22182 17.73012 0.018455 -0.013182 -0.005447 0.82735 1.58397 16.50976 0.015468 0.000486 0.010011 3.75160 23.13664 18.28571 -0.004704 -0.008674 0.001506 5.21112 22.62468 18.46558 -0.010926 -0.008772 -0.008332 -1.56826 24.35065 15.39341 -0.013141 0.003838 0.003880 -0.43233 25.38153 15.03984 -0.002808 0.015237 -0.001471 7.61867 1.85478 16.74670 -0.003060 -0.026400 0.021712 7.23525 0.33969 16.97778 0.010542 0.011307 -0.003421 6.10127 4.78038 16.88151 -0.004902 -0.009953 0.003970 4.65459 5.29012 17.24402 -0.000686 -0.000543 0.004463 8.92955 7.89093 9.18097 -0.012071 0.018840 -0.001268 4.73772 9.89927 10.31102 0.003002 0.005201 0.003845 5.82248 6.65816 14.08820 0.002411 -0.000621 0.000139 1.92633 18.96184 11.25324 0.004047 0.002548 -0.008110 5.73248 2.56813 18.88876 -0.004074 -0.005680 -0.003994 7.87499 20.62388 9.18097 -0.012071 0.018840 -0.001268 -0.81402 17.45713 16.67062 0.005090 -0.003793 -0.007626 3.68316 22.63222 10.31102 0.003002 0.005201 0.003845 2.79138 15.68045 15.31956 -0.002073 0.001625 0.005126 4.76792 19.39112 14.08820 0.002411 -0.000621 0.000139 2.98089 6.22888 11.25324 0.004047 0.002548 -0.008110 4.67793 15.30108 18.88876 -0.004074 -0.005680 -0.003994 1.79496 12.69985 18.99250 0.007477 -0.006818 -0.013367 0.24054 4.72417 16.67062 0.005090 -0.003793 -0.007626 3.84594 2.94749 15.31956 -0.002073 0.001625 0.005126 0.74040 25.43280 18.99250 0.007477 -0.006818 -0.013367 1.60906 9.77401 10.33928 0.002155 -0.000733 0.012533 7.71737 10.34257 11.23050 0.003359 -0.003209 -0.001004 3.10313 5.99700 15.61882 0.003029 0.002956 0.001128 4.69358 19.65373 9.65392 -0.005551 -0.003379 -0.000966 2.81070 3.60767 18.35061 0.004335 -0.000227 0.002639 0.55450 22.50697 10.33928 0.002155 -0.000733 0.012533 5.96211 16.19106 15.51700 0.007351 -0.002606 -0.001749 6.66281 23.07552 11.23050 0.003359 -0.003209 -0.001004 -0.16522 14.90826 14.49217 0.000809 0.010151 -0.014012 2.04857 18.72996 15.61882 0.003029 0.002956 0.001128 5.74814 6.92078 9.65392 -0.005551 -0.003379 -0.000966 1.75614 16.34062 18.35061 0.004335 -0.000227 0.002639 4.52307 12.01034 19.97070 0.012077 0.006503 -0.005821 7.01667 3.45810 15.51700 0.007351 -0.002606 -0.001749 0.88934 2.17530 14.49217 0.000809 0.010151 -0.014012 3.46851 24.74329 19.97070 0.012077 0.006503 -0.005821 ----------------------------------------------------------------------------------- total drift: 0.022062 0.052738 0.051699 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7198393066 eV energy without entropy= -1371.7198393066 energy(sigma->0) = -1371.71983931 d Force = 0.6872101E-03[ 0.161E-03, 0.121E-02] d Energy = 0.7876741E-03-0.100E-03 d Force = 0.5340806E+01[ 0.534E+01, 0.534E+01] d Ewald = 0.5340806E+01 0.160E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1767966E-02 (-0.1685447E-01) number of electron 1120.0000078 magnetization augmentation part 70.0726938 magnetization free energy = -0.135086183661E+04 energy without entropy= -0.135086183661E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3447770E-03 (-0.3942361E-03) number of electron 1120.0000078 magnetization augmentation part 70.0726345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0193 1.0193 free energy = -0.135086218139E+04 energy without entropy= -0.135086218139E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1928979E-04 (-0.1016990E-04) number of electron 1120.0000078 magnetization augmentation part 70.0726111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 1.0824 1.6789 free energy = -0.135086216210E+04 energy without entropy= -0.135086216210E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1612061E-06 (-0.5072610E-05) number of electron 1120.0000078 magnetization augmentation part 70.0726111 magnetization free energy = -0.135086216226E+04 energy without entropy= -0.135086216226E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4144 2 -42.7933 3 -43.4144 4 -42.8193 5 -42.9305 6 -42.9739 7 -42.7410 8 -42.7933 9 -42.6072 10 -42.8193 11 -42.9305 12 -43.0187 13 -42.9739 14 -42.7410 15 -42.6072 16 -43.0187 17 -98.0780 18 -98.8806 19 -98.7844 20 -98.1351 21 -98.0780 22 -98.6321 23 -98.8560 24 -98.8806 25 -98.7844 26 -98.1351 27 -98.9198 28 -98.6321 29 -98.8560 30 -98.5795 31 -98.9198 32 -98.5795 33 -77.6874 34 -77.8855 35 -77.9085 36 -77.2245 37 -78.8814 38 -77.6874 39 -78.1860 40 -78.5159 41 -78.3629 42 -78.5211 43 -77.6570 44 -78.4038 45 -78.4296 46 -77.4611 47 -78.5255 48 -78.0881 49 -77.9747 50 -77.8855 51 -78.3658 52 -78.4440 53 -77.9085 54 -78.3078 55 -78.6124 56 -78.4296 57 -78.3715 58 -77.8088 59 -77.2245 60 -77.9513 61 -78.1836 62 -78.6375 63 -78.6605 64 -78.9166 65 -78.6233 66 -78.6335 67 -78.4626 68 -78.0197 69 -78.8814 70 -78.8709 71 -79.2385 72 -78.6323 73 -78.7310 74 -78.8848 75 -78.1666 76 -78.1860 77 -78.5159 78 -78.1690 79 -78.3629 80 -78.5211 81 -77.6570 82 -78.5082 83 -78.4038 84 -78.4296 85 -77.4611 86 -78.4481 87 -78.5255 88 -78.0881 89 -77.9747 90 -78.5559 91 -78.3658 92 -78.4440 93 -78.1840 94 -78.3078 95 -78.6124 96 -78.3104 97 -78.4296 98 -78.3715 99 -77.8088 100 -78.4024 101 -77.9513 102 -78.1836 103 -77.9190 104 -78.6375 105 -78.8682 106 -78.4769 107 -78.6266 108 -78.6605 109 -78.9166 110 -78.6233 111 -78.7370 112 -78.6335 113 -78.4626 114 -78.0197 115 -78.9178 116 -78.8709 117 -79.2385 118 -79.1976 119 -78.6323 120 -78.7310 121 -78.8848 122 -78.6682 123 -78.1666 124 -78.6716 125 -78.1690 126 -78.5082 127 -78.4481 128 -78.5559 129 -78.1840 130 -78.3104 131 -78.4024 132 -77.9190 133 -78.8682 134 -78.4769 135 -78.6266 136 -78.7370 137 -78.9178 138 -79.1976 139 -78.6682 140 -78.6716 141 -42.6304 142 -42.2014 143 -41.9073 144 -42.3222 145 -41.9381 146 -42.1504 147 -41.4345 148 -41.6673 149 -42.4233 150 -42.3929 151 -41.9122 152 -41.9296 153 -41.7590 154 -42.4034 155 -41.8144 156 -41.2171 157 -42.6304 158 -42.1745 159 -42.4628 160 -42.2014 161 -42.1497 162 -42.5377 163 -41.6793 164 -42.1733 165 -42.8497 166 -42.1583 167 -42.1583 168 -41.7959 169 -41.6606 170 -42.2652 171 -41.9073 172 -42.6555 173 -42.3222 174 -42.3184 175 -41.4876 176 -42.7646 177 -42.1630 178 -40.9000 179 -41.9381 180 -42.1504 181 -41.4345 182 -41.7902 183 -41.6673 184 -42.4233 185 -42.3929 186 -42.3090 187 -41.9122 188 -41.9296 189 -41.7590 190 -42.1502 191 -42.4034 192 -41.8144 193 -41.2171 194 -42.3223 195 -42.1745 196 -42.4628 197 -42.6410 198 -42.1497 199 -42.5377 200 -42.7890 201 -41.6793 202 -42.1733 203 -42.8497 204 -42.1908 205 -42.1583 206 -42.1583 207 -41.7959 208 -41.9569 209 -41.6606 210 -42.2286 211 -42.2652 212 -42.2447 213 -42.6555 214 -42.3184 215 -41.4876 216 -42.7646 217 -42.1630 218 -40.9000 219 -41.7902 220 -42.3090 221 -42.1502 222 -42.3223 223 -42.6410 224 -42.7890 225 -42.1908 226 -41.9569 227 -42.2286 228 -42.2447 229 -39.3096 230 -38.6080 231 -38.8342 232 -38.7171 233 -38.7908 234 -39.3096 235 -39.1000 236 -38.6080 237 -38.8118 238 -38.8342 239 -38.7171 240 -38.7908 241 -38.7909 242 -39.1000 243 -38.8118 244 -38.7909 245 -96.5962 246 -96.4090 247 -97.0679 248 -96.7519 249 -96.7005 250 -96.5962 251 -97.4147 252 -96.4090 253 -97.2661 254 -97.0679 255 -96.7519 256 -96.7005 257 -96.1474 258 -97.4147 259 -97.2661 260 -96.1474 E-fermi : -3.4047 XC(G=0): -4.1893 alpha+bet : -3.4415 Fermi energy: -3.4047446510 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0128 2.00000 2 -32.0128 2.00000 3 -31.8181 2.00000 4 -31.8181 2.00000 5 -31.5630 2.00000 6 -31.5630 2.00000 7 -31.5469 2.00000 8 -31.5469 2.00000 9 -31.5253 2.00000 10 -31.5253 2.00000 11 -31.5159 2.00000 12 -31.5159 2.00000 13 -31.4408 2.00000 14 -31.4408 2.00000 15 -31.3297 2.00000 16 -31.3297 2.00000 17 -27.3258 2.00000 18 -27.3258 2.00000 19 -27.2853 2.00000 20 -27.2853 2.00000 21 -27.2529 2.00000 22 -27.2529 2.00000 23 -27.1254 2.00000 24 -27.1254 2.00000 25 -27.0235 2.00000 26 -27.0234 2.00000 27 -26.9569 2.00000 28 -26.9569 2.00000 29 -26.4948 2.00000 30 -26.4948 2.00000 31 -26.4248 2.00000 32 -26.4248 2.00000 33 -23.8802 2.00000 34 -23.8801 2.00000 35 -23.8669 2.00000 36 -23.8667 2.00000 37 -23.7408 2.00000 38 -23.7407 2.00000 39 -23.6860 2.00000 40 -23.6852 2.00000 41 -23.6122 2.00000 42 -23.6113 2.00000 43 -23.5784 2.00000 44 -23.5780 2.00000 45 -23.5081 2.00000 46 -23.5073 2.00000 47 -23.4592 2.00000 48 -23.4589 2.00000 49 -23.4411 2.00000 50 -23.4394 2.00000 51 -23.4284 2.00000 52 -23.4234 2.00000 53 -23.4031 2.00000 54 -23.3998 2.00000 55 -23.3789 2.00000 56 -23.3787 2.00000 57 -23.3162 2.00000 58 -23.3161 2.00000 59 -23.2998 2.00000 60 -23.2988 2.00000 61 -23.2793 2.00000 62 -23.2779 2.00000 63 -23.2542 2.00000 64 -23.2537 2.00000 65 -23.2418 2.00000 66 -23.2416 2.00000 67 -23.1904 2.00000 68 -23.1898 2.00000 69 -23.1722 2.00000 70 -23.1717 2.00000 71 -23.1058 2.00000 72 -23.1054 2.00000 73 -23.0804 2.00000 74 -23.0803 2.00000 75 -23.0660 2.00000 76 -23.0655 2.00000 77 -23.0633 2.00000 78 -23.0626 2.00000 79 -23.0583 2.00000 80 -23.0583 2.00000 81 -23.0461 2.00000 82 -23.0456 2.00000 83 -23.0159 2.00000 84 -23.0152 2.00000 85 -23.0090 2.00000 86 -23.0086 2.00000 87 -22.9889 2.00000 88 -22.9883 2.00000 89 -22.9710 2.00000 90 -22.9710 2.00000 91 -22.9155 2.00000 92 -22.9153 2.00000 93 -22.8775 2.00000 94 -22.8774 2.00000 95 -22.8431 2.00000 96 -22.8430 2.00000 97 -22.8276 2.00000 98 -22.8276 2.00000 99 -22.8116 2.00000 100 -22.8115 2.00000 101 -22.7921 2.00000 102 -22.7919 2.00000 103 -22.7612 2.00000 104 -22.7611 2.00000 105 -22.7400 2.00000 106 -22.7399 2.00000 107 -22.7234 2.00000 108 -22.7234 2.00000 109 -22.6632 2.00000 110 -22.6632 2.00000 111 -22.6020 2.00000 112 -22.6017 2.00000 113 -22.4189 2.00000 114 -22.4188 2.00000 115 -22.3421 2.00000 116 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-0.014504 -0.005169 0.000831 1.37123 5.32878 20.68541 -0.022894 -0.025732 0.005977 8.73024 0.45561 10.63347 0.009415 0.008958 0.013479 7.50315 10.71869 13.40245 -0.005402 -0.019279 -0.001890 -0.85796 15.09291 11.24513 -0.010370 -0.010186 0.000004 7.16743 0.20780 10.66185 -0.006441 -0.001243 -0.007063 5.97510 10.86736 13.56000 -0.001884 0.007481 0.014890 -0.00126 14.32999 12.36675 -0.007267 0.011842 -0.004815 1.05729 8.51201 11.79714 0.010748 -0.002121 0.003556 6.69937 17.07393 13.83537 0.000388 -0.013612 0.001012 0.56474 1.14229 21.16092 -0.001565 -0.001781 0.005937 1.26114 8.36916 13.33624 0.002258 -0.002963 -0.006845 6.35753 16.96593 12.30726 -0.006262 -0.001261 -0.000589 0.88314 2.56233 20.58753 0.004493 -0.001155 -0.010301 2.23473 8.22207 9.09103 -0.006686 0.013230 -0.003821 2.97399 7.17384 8.17511 -0.006644 0.001614 -0.019211 0.60036 24.33922 11.61528 -0.006237 0.002604 -0.003666 5.78971 14.26751 13.73593 0.005223 -0.008566 0.012106 0.28039 24.45613 13.13971 0.001204 -0.000469 -0.003242 6.27448 12.76686 13.79239 0.003779 -0.009571 0.002471 5.03015 19.18539 18.42815 -0.011951 -0.007680 0.008583 -0.02768 21.53647 19.65299 -0.011547 -0.004831 0.008224 4.75217 20.75466 18.50354 -0.000787 -0.003192 -0.000258 0.18518 19.92466 19.96515 -0.009722 0.000399 -0.016016 5.95593 19.88515 11.25779 0.000884 -0.008487 -0.004158 1.85501 5.46652 14.10833 -0.002485 -0.001232 0.003602 6.03255 13.16509 20.47629 -0.010848 0.004960 -0.000341 0.58028 14.95470 17.73038 0.015663 -0.014374 -0.007794 6.67367 21.17413 11.83879 -0.004832 0.004833 -0.000448 1.06094 4.17532 13.63871 0.000805 -0.005500 0.005821 6.49678 14.66773 20.90831 0.018824 -0.003207 0.009210 -0.22692 14.31685 16.50982 0.014985 0.002163 0.007102 1.61006 20.53955 16.53614 -0.004578 -0.004662 -0.010012 6.11735 4.87940 8.86097 0.002160 -0.001685 -0.000068 1.48473 18.26715 19.70794 0.005161 -0.005657 -0.013525 4.80601 10.40343 18.28598 -0.003045 -0.009119 -0.000915 0.40635 20.83681 17.47990 0.006337 0.011812 0.019108 7.54121 4.55936 8.32485 -0.014504 -0.005169 0.000831 0.31667 18.06174 20.68541 -0.022894 -0.025732 0.005977 6.26544 9.89160 18.46586 -0.005521 -0.007310 -0.006301 6.44859 23.45165 13.40245 -0.005402 -0.019279 -0.001890 0.19660 2.35995 11.24513 -0.010370 -0.010186 0.000004 -0.51370 11.61800 15.39298 -0.009531 0.003497 0.002726 4.92054 23.60031 13.56000 -0.001884 0.007481 0.014890 1.05330 1.59703 12.36675 -0.007267 0.011842 -0.004815 0.62281 12.64849 15.03974 -0.004785 0.006191 -0.002095 0.00273 21.24497 11.79714 0.010748 -0.002121 0.003556 7.75393 4.34097 13.83537 0.000388 -0.013612 0.001012 -0.48982 13.87524 21.16092 -0.001565 -0.001781 0.005937 6.56401 14.58740 16.74708 -0.003561 -0.017303 0.014600 0.20658 21.10212 13.33624 0.002258 -0.002963 -0.006845 7.41209 4.23297 12.30726 -0.006262 -0.001261 -0.000589 -0.17142 15.29528 20.58753 0.004493 -0.001155 -0.010301 6.18077 13.07248 16.97796 0.012006 0.013477 -0.001729 1.18017 20.95503 9.09103 -0.006686 0.013230 -0.003821 5.04682 17.51293 16.88151 -0.004725 -0.009460 0.002639 1.91943 19.90679 8.17511 -0.006644 0.001614 -0.019211 3.60010 18.02284 17.24444 0.002935 -0.001287 0.004489 6.84427 1.53455 13.73593 0.005223 -0.008566 0.012106 7.32904 0.03390 13.79239 0.003779 -0.009571 0.002471 6.08471 6.45243 18.42815 -0.011951 -0.007680 0.008583 1.02687 8.80351 19.65299 -0.011547 -0.004831 0.008224 5.80672 8.02170 18.50354 -0.000787 -0.003192 -0.000258 1.23974 7.19171 19.96515 -0.009722 0.000399 -0.016016 1.63484 2.22175 17.73038 0.015663 -0.014374 -0.007794 0.82764 1.58389 16.50982 0.014985 0.002163 0.007102 3.75145 23.13638 18.28598 -0.003045 -0.009119 -0.000915 5.21088 22.62455 18.46586 -0.005521 -0.007310 -0.006301 -1.56826 24.35096 15.39298 -0.009531 0.003497 0.002726 -0.43175 25.38145 15.03974 -0.004785 0.006191 -0.002095 7.61857 1.85444 16.74708 -0.003561 -0.017303 0.014600 7.23533 0.33952 16.97796 0.012006 0.013477 -0.001729 6.10138 4.77997 16.88151 -0.004725 -0.009460 0.002639 4.65466 5.28989 17.24444 0.002935 -0.001287 0.004489 8.92873 7.89111 9.18120 -0.011143 0.018554 -0.001223 4.73761 9.89919 10.31109 0.002820 0.005296 0.004515 5.82249 6.65807 14.08846 0.002359 -0.000323 0.000063 1.92623 18.96211 11.25309 0.003689 0.002805 -0.008489 5.73257 2.56795 18.88901 -0.004071 -0.005043 -0.003272 7.87417 20.62406 9.18120 -0.011143 0.018554 -0.001223 -0.81415 17.45720 16.67045 0.005031 -0.003123 -0.007876 3.68305 22.63215 10.31109 0.002820 0.005296 0.004515 2.79136 15.68037 15.31942 -0.001992 0.002019 0.004316 4.76793 19.39102 14.08846 0.002359 -0.000323 0.000063 2.98079 6.22916 11.25309 0.003689 0.002805 -0.008489 4.67801 15.30090 18.88901 -0.004071 -0.005043 -0.003272 1.79520 12.69948 18.99230 0.007455 -0.006623 -0.012703 0.24041 4.72425 16.67045 0.005031 -0.003123 -0.007876 3.84591 2.94741 15.31942 -0.001992 0.002019 0.004316 0.74064 25.43243 18.99230 0.007455 -0.006623 -0.012703 1.60891 9.77361 10.33960 0.002552 -0.001888 0.011825 7.71708 10.34219 11.23057 0.003751 -0.003250 -0.000549 3.10321 5.99700 15.61873 0.002403 0.002760 0.001357 4.69367 19.65379 9.65420 -0.005457 -0.004070 -0.001070 2.81076 3.60784 18.35048 0.004710 -0.000033 0.003122 0.55436 22.50656 10.33960 0.002552 -0.001888 0.011825 5.96214 16.19058 15.51695 0.006613 -0.002309 -0.002604 6.66252 23.07514 11.23057 0.003751 -0.003250 -0.000549 -0.16513 14.90821 14.49215 0.000530 0.010054 -0.013398 2.04865 18.72996 15.61873 0.002403 0.002760 0.001357 5.74822 6.92083 9.65420 -0.005457 -0.004070 -0.001070 1.75620 16.34079 18.35048 0.004710 -0.000033 0.003122 4.52322 12.01035 19.97094 0.011257 0.005962 -0.005441 7.01669 3.45762 15.51695 0.006613 -0.002309 -0.002604 0.88943 2.17526 14.49215 0.000530 0.010054 -0.013398 3.46867 24.74331 19.97094 0.011257 0.005962 -0.005441 ----------------------------------------------------------------------------------- total drift: 0.021155 0.021722 0.038362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7214323263 eV energy without entropy= -1371.7214323263 energy(sigma->0) = -1371.72143233 d Force = 0.1519312E-02[ 0.129E-02, 0.174E-02] d Energy = 0.1593020E-02-0.737E-04 d Force = 0.3503922E+01[ 0.351E+01, 0.350E+01] d Ewald = 0.3503923E+01-0.502E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001593 1 .order -0.001519 -0.001744 -0.001295 (g-gl).g = 0.575E-02 g.g = 0.685E-02 gl.gl = 0.105E-01 g(Force) = 0.685E-02 g(Stress)= 0.000E+00 ortho = 0.751E-03 gamma = 0.54544 trial = 0.24016 opt step = 0.47508 (harmonic = 0.93293) maximal distance =0.00422659 next E = -1371.722135 (d E = -0.00230) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1313591E-02 (-0.1612232E-01) number of electron 1120.0000078 magnetization augmentation part 70.0729909 magnetization free energy = -0.135086347569E+04 energy without entropy= -0.135086347569E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3253314E-03 (-0.3771724E-03) number of electron 1120.0000078 magnetization augmentation part 70.0728902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0337 1.0337 free energy = -0.135086380102E+04 energy without entropy= -0.135086380102E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2016264E-04 (-0.9948278E-05) number of electron 1120.0000078 magnetization augmentation part 70.0728675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 1.0682 1.6966 free energy = -0.135086378086E+04 energy without entropy= -0.135086378086E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1850174E-05 (-0.4878580E-05) number of electron 1120.0000078 magnetization augmentation part 70.0728675 magnetization free energy = -0.135086377901E+04 energy without entropy= -0.135086377901E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4128 2 -42.7927 3 -43.4128 4 -42.8179 5 -42.9284 6 -42.9734 7 -42.7387 8 -42.7927 9 -42.6091 10 -42.8179 11 -42.9284 12 -43.0183 13 -42.9734 14 -42.7387 15 -42.6091 16 -43.0183 17 -98.0750 18 -98.8797 19 -98.7844 20 -98.1351 21 -98.0750 22 -98.6301 23 -98.8543 24 -98.8797 25 -98.7844 26 -98.1351 27 -98.9204 28 -98.6301 29 -98.8543 30 -98.5801 31 -98.9204 32 -98.5801 33 -77.6810 34 -77.8825 35 -77.9042 36 -77.2279 37 -78.8808 38 -77.6810 39 -78.1849 40 -78.5132 41 -78.3618 42 -78.5215 43 -77.6583 44 -78.4025 45 -78.4287 46 -77.4609 47 -78.5235 48 -78.0880 49 -77.9712 50 -77.8825 51 -78.3633 52 -78.4392 53 -77.9042 54 -78.3052 55 -78.6116 56 -78.4294 57 -78.3718 58 -77.8117 59 -77.2279 60 -77.9498 61 -78.1845 62 -78.6353 63 -78.6602 64 -78.9161 65 -78.6246 66 -78.6332 67 -78.4624 68 -78.0198 69 -78.8808 70 -78.8714 71 -79.2373 72 -78.6307 73 -78.7313 74 -78.8868 75 -78.1661 76 -78.1849 77 -78.5132 78 -78.1691 79 -78.3618 80 -78.5215 81 -77.6583 82 -78.5086 83 -78.4025 84 -78.4287 85 -77.4609 86 -78.4506 87 -78.5235 88 -78.0880 89 -77.9712 90 -78.5549 91 -78.3633 92 -78.4392 93 -78.1844 94 -78.3052 95 -78.6116 96 -78.3100 97 -78.4294 98 -78.3718 99 -77.8117 100 -78.4030 101 -77.9498 102 -78.1845 103 -77.9200 104 -78.6353 105 -78.8662 106 -78.4763 107 -78.6299 108 -78.6602 109 -78.9161 110 -78.6246 111 -78.7373 112 -78.6332 113 -78.4624 114 -78.0198 115 -78.9183 116 -78.8714 117 -79.2373 118 -79.1973 119 -78.6307 120 -78.7313 121 -78.8868 122 -78.6689 123 -78.1661 124 -78.6716 125 -78.1691 126 -78.5086 127 -78.4506 128 -78.5549 129 -78.1844 130 -78.3100 131 -78.4030 132 -77.9200 133 -78.8662 134 -78.4763 135 -78.6299 136 -78.7373 137 -78.9183 138 -79.1973 139 -78.6689 140 -78.6716 141 -42.6310 142 -42.2001 143 -41.9074 144 -42.3205 145 -41.9367 146 -42.1507 147 -41.4359 148 -41.6678 149 -42.4218 150 -42.3930 151 -41.9107 152 -41.9254 153 -41.7559 154 -42.4043 155 -41.8181 156 -41.2172 157 -42.6310 158 -42.1744 159 -42.4617 160 -42.2001 161 -42.1510 162 -42.5351 163 -41.6769 164 -42.1709 165 -42.8510 166 -42.1571 167 -42.1609 168 -41.7977 169 -41.6596 170 -42.2644 171 -41.9074 172 -42.6521 173 -42.3205 174 -42.3151 175 -41.4861 176 -42.7689 177 -42.1630 178 -40.9031 179 -41.9367 180 -42.1507 181 -41.4359 182 -41.7895 183 -41.6678 184 -42.4218 185 -42.3930 186 -42.3108 187 -41.9107 188 -41.9254 189 -41.7559 190 -42.1503 191 -42.4043 192 -41.8181 193 -41.2172 194 -42.3242 195 -42.1744 196 -42.4617 197 -42.6403 198 -42.1510 199 -42.5351 200 -42.7866 201 -41.6769 202 -42.1709 203 -42.8510 204 -42.1945 205 -42.1571 206 -42.1609 207 -41.7977 208 -41.9563 209 -41.6596 210 -42.2291 211 -42.2644 212 -42.2440 213 -42.6521 214 -42.3151 215 -41.4861 216 -42.7689 217 -42.1630 218 -40.9031 219 -41.7895 220 -42.3108 221 -42.1503 222 -42.3242 223 -42.6403 224 -42.7866 225 -42.1945 226 -41.9563 227 -42.2291 228 -42.2440 229 -39.3090 230 -38.6075 231 -38.8338 232 -38.7168 233 -38.7916 234 -39.3090 235 -39.0996 236 -38.6075 237 -38.8115 238 -38.8338 239 -38.7168 240 -38.7916 241 -38.7923 242 -39.0996 243 -38.8115 244 -38.7923 245 -96.5953 246 -96.4080 247 -97.0673 248 -96.7523 249 -96.7015 250 -96.5953 251 -97.4151 252 -96.4080 253 -97.2670 254 -97.0673 255 -96.7523 256 -96.7015 257 -96.1487 258 -97.4151 259 -97.2670 260 -96.1487 E-fermi : -3.3992 XC(G=0): -4.1863 alpha+bet : -3.4415 Fermi energy: -3.3991977529 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0122 2.00000 2 -32.0122 2.00000 3 -31.8177 2.00000 4 -31.8177 2.00000 5 -31.5625 2.00000 6 -31.5625 2.00000 7 -31.5467 2.00000 8 -31.5467 2.00000 9 -31.5265 2.00000 10 -31.5265 2.00000 11 -31.5169 2.00000 12 -31.5169 2.00000 13 -31.4404 2.00000 14 -31.4404 2.00000 15 -31.3292 2.00000 16 -31.3292 2.00000 17 -27.3258 2.00000 18 -27.3258 2.00000 19 -27.2836 2.00000 20 -27.2836 2.00000 21 -27.2519 2.00000 22 -27.2519 2.00000 23 -27.1260 2.00000 24 -27.1260 2.00000 25 -27.0220 2.00000 26 -27.0220 2.00000 27 -26.9555 2.00000 28 -26.9555 2.00000 29 -26.4955 2.00000 30 -26.4955 2.00000 31 -26.4248 2.00000 32 -26.4248 2.00000 33 -23.8789 2.00000 34 -23.8788 2.00000 35 -23.8656 2.00000 36 -23.8655 2.00000 37 -23.7400 2.00000 38 -23.7399 2.00000 39 -23.6863 2.00000 40 -23.6855 2.00000 41 -23.6137 2.00000 42 -23.6128 2.00000 43 -23.5781 2.00000 44 -23.5776 2.00000 45 -23.5076 2.00000 46 -23.5068 2.00000 47 -23.4590 2.00000 48 -23.4586 2.00000 49 -23.4411 2.00000 50 -23.4393 2.00000 51 -23.4291 2.00000 52 -23.4240 2.00000 53 -23.4034 2.00000 54 -23.4001 2.00000 55 -23.3775 2.00000 56 -23.3773 2.00000 57 -23.3168 2.00000 58 -23.3167 2.00000 59 -23.2986 2.00000 60 -23.2977 2.00000 61 -23.2782 2.00000 62 -23.2769 2.00000 63 -23.2553 2.00000 64 -23.2549 2.00000 65 -23.2416 2.00000 66 -23.2415 2.00000 67 -23.1897 2.00000 68 -23.1891 2.00000 69 -23.1728 2.00000 70 -23.1723 2.00000 71 -23.1049 2.00000 72 -23.1046 2.00000 73 -23.0806 2.00000 74 -23.0805 2.00000 75 -23.0651 2.00000 76 -23.0645 2.00000 77 -23.0599 2.00000 78 -23.0593 2.00000 79 -23.0591 2.00000 80 -23.0590 2.00000 81 -23.0455 2.00000 82 -23.0449 2.00000 83 -23.0154 2.00000 84 -23.0147 2.00000 85 -23.0086 2.00000 86 -23.0082 2.00000 87 -22.9879 2.00000 88 -22.9873 2.00000 89 -22.9707 2.00000 90 -22.9706 2.00000 91 -22.9149 2.00000 92 -22.9146 2.00000 93 -22.8780 2.00000 94 -22.8780 2.00000 95 -22.8416 2.00000 96 -22.8415 2.00000 97 -22.8268 2.00000 98 -22.8268 2.00000 99 -22.8105 2.00000 100 -22.8104 2.00000 101 -22.7922 2.00000 102 -22.7920 2.00000 103 -22.7601 2.00000 104 -22.7601 2.00000 105 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0.017717 -0.008696 0.006287 2.66426 7.80649 16.53598 -0.006021 -0.002720 -0.008022 5.06219 17.61231 8.86140 0.012802 -0.012289 -0.006611 2.53945 5.53441 19.70764 0.000223 0.000480 -0.004488 1.46154 8.10450 17.48097 0.004076 0.009387 0.020460 6.48617 17.29240 8.32477 -0.003638 0.002231 -0.001977 1.37147 5.32876 20.68503 -0.023424 -0.025083 0.007771 8.73013 0.45698 10.63400 0.012168 0.007026 0.014740 7.50304 10.71832 13.40272 -0.006494 -0.018471 -0.001352 -0.85855 15.09367 11.24522 -0.007011 -0.011510 -0.000476 7.16753 0.20769 10.66117 -0.005610 0.000597 -0.006985 5.97505 10.86709 13.56020 -0.007151 0.007415 0.011303 -0.00214 14.33208 12.36779 -0.005654 0.010998 -0.005990 1.05733 8.51184 11.79734 0.010134 -0.004151 0.004190 6.69951 17.07326 13.83547 0.001548 -0.009945 -0.007190 0.56520 1.14279 21.16106 -0.000055 -0.002703 0.004045 1.26095 8.36871 13.33634 0.002254 -0.003458 -0.005823 6.35748 16.96580 12.30730 -0.011565 -0.007455 -0.007330 0.88344 2.56248 20.58739 0.006272 -0.000576 -0.011518 2.23447 8.22200 9.09062 -0.007716 0.011814 -0.004012 2.97321 7.17400 8.17408 -0.008480 0.001233 -0.018263 0.60060 24.33930 11.61508 -0.006634 -0.000952 -0.008961 5.78975 14.26719 13.73667 0.004530 -0.014480 0.009011 0.28049 24.45597 13.13932 0.000969 -0.000890 -0.002365 6.27464 12.76634 13.79194 0.000594 -0.005777 -0.000190 5.03015 19.18531 18.42831 -0.009280 -0.005469 0.009251 -0.02802 21.53684 19.65366 -0.008784 -0.002402 0.008741 4.75216 20.75454 18.50363 0.000173 -0.003282 -0.000480 0.18520 19.92477 19.96480 -0.007177 0.000335 -0.013711 5.95607 19.88475 11.25791 0.002553 -0.007376 -0.001388 1.85509 5.46617 14.10824 -0.000648 0.000704 0.005287 6.03250 13.16499 20.47643 -0.012830 0.005149 0.000412 0.58073 14.95463 17.73063 0.012971 -0.015527 -0.010219 6.67349 21.17377 11.83891 -0.003833 0.008640 -0.000059 1.06102 4.17500 13.63883 0.001419 -0.002139 0.004503 6.49751 14.66762 20.90918 0.017717 -0.008696 0.006287 -0.22664 14.31677 16.50988 0.014428 0.003747 0.004043 1.60970 20.53945 16.53598 -0.006021 -0.002720 -0.008022 6.11675 4.87936 8.86140 0.012802 -0.012289 -0.006611 1.48490 18.26736 19.70764 0.000223 0.000480 -0.004488 4.80586 10.40318 18.28625 -0.001294 -0.009584 -0.003451 0.40698 20.83745 17.48097 0.004076 0.009387 0.020460 7.54073 4.55944 8.32477 -0.003638 0.002231 -0.001977 0.31691 18.06171 20.68503 -0.023424 -0.025083 0.007771 6.26521 9.89148 18.46612 -0.000412 -0.006022 -0.004489 6.44848 23.45127 13.40272 -0.006494 -0.018471 -0.001352 0.19601 2.36072 11.24522 -0.007011 -0.011510 -0.000476 -0.51369 11.61831 15.39256 -0.006132 0.002935 0.001538 4.92049 23.60004 13.56020 -0.007151 0.007415 0.011303 1.05242 1.59912 12.36779 -0.005654 0.010998 -0.005990 0.62337 12.64841 15.03964 -0.006556 -0.002450 -0.002856 0.00277 21.24479 11.79734 0.010134 -0.004151 0.004190 7.75407 4.34031 13.83547 0.001548 -0.009945 -0.007190 -0.48936 13.87575 21.16106 -0.000055 -0.002703 0.004045 6.56391 14.58707 16.74746 -0.004064 -0.008612 0.007603 0.20639 21.10167 13.33634 0.002254 -0.003458 -0.005823 7.41203 4.23285 12.30730 -0.011565 -0.007455 -0.007330 -0.17112 15.29544 20.58739 0.006272 -0.000576 -0.011518 6.18085 13.07231 16.97813 0.013319 0.015537 -0.000281 1.17991 20.95496 9.09062 -0.007716 0.011814 -0.004012 5.04692 17.51252 16.88150 -0.004428 -0.009269 0.001023 1.91865 19.90695 8.17408 -0.008480 0.001233 -0.018263 3.60016 18.02262 17.24485 0.006502 -0.002185 0.004502 6.84431 1.53424 13.73667 0.004530 -0.014480 0.009011 7.32920 0.03339 13.79194 0.000594 -0.005777 -0.000190 6.08471 6.45236 18.42831 -0.009280 -0.005469 0.009251 1.02654 8.80389 19.65366 -0.008784 -0.002402 0.008741 5.80671 8.02159 18.50363 0.000173 -0.003282 -0.000480 1.23976 7.19182 19.96480 -0.007177 0.000335 -0.013711 1.63529 2.22167 17.73063 0.012971 -0.015527 -0.010219 0.82792 1.58381 16.50988 0.014428 0.003747 0.004043 3.75130 23.13614 18.28625 -0.001294 -0.009584 -0.003451 5.21065 22.62443 18.46612 -0.000412 -0.006022 -0.004489 -1.56825 24.35126 15.39256 -0.006132 0.002935 0.001538 -0.43119 25.38137 15.03964 -0.006556 -0.002450 -0.002856 7.61847 1.85412 16.74746 -0.004064 -0.008612 0.007603 7.23541 0.33935 16.97813 0.013319 0.015537 -0.000281 6.10148 4.77957 16.88150 -0.004428 -0.009269 0.001023 4.65472 5.28966 17.24485 0.006502 -0.002185 0.004502 8.92792 7.89128 9.18143 -0.009349 0.019200 -0.001703 4.73750 9.89912 10.31116 0.002484 0.005074 0.004981 5.82249 6.65797 14.08872 0.002139 -0.000446 -0.000729 1.92613 18.96238 11.25294 0.003429 0.002782 -0.008906 5.73265 2.56777 18.88925 -0.004218 -0.003859 -0.002825 7.87337 20.62424 9.18143 -0.009349 0.019200 -0.001703 -0.81428 17.45728 16.67028 0.005097 -0.002885 -0.008005 3.68294 22.63208 10.31116 0.002484 0.005074 0.004981 2.79133 15.68029 15.31928 -0.001925 0.002354 0.003425 4.76793 19.39093 14.08872 0.002139 -0.000446 -0.000729 2.98069 6.22943 11.25294 0.003429 0.002782 -0.008906 4.67810 15.30073 18.88925 -0.004218 -0.003859 -0.002825 1.79544 12.69912 18.99210 0.007761 -0.005823 -0.012536 0.24028 4.72432 16.67028 0.005097 -0.002885 -0.008005 3.84589 2.94733 15.31928 -0.001925 0.002354 0.003425 0.74088 25.43207 18.99210 0.007761 -0.005823 -0.012536 1.60878 9.77321 10.33990 0.002522 -0.002565 0.010658 7.71680 10.34182 11.23065 0.003790 -0.002603 -0.000715 3.10328 5.99701 15.61863 0.001854 0.002902 0.001948 4.69375 19.65384 9.65447 -0.005794 -0.005123 -0.001610 2.81082 3.60800 18.35036 0.005091 -0.000196 0.003571 0.55422 22.50616 10.33990 0.002522 -0.002565 0.010658 5.96216 16.19011 15.51689 0.006390 -0.001935 -0.002947 6.66224 23.07477 11.23065 0.003790 -0.002603 -0.000715 -0.16505 14.90817 14.49213 0.000144 0.010065 -0.012902 2.04872 18.72996 15.61863 0.001854 0.002902 0.001948 5.74831 6.92089 9.65447 -0.005794 -0.005123 -0.001610 1.75626 16.34096 18.35036 0.005091 -0.000196 0.003571 4.52338 12.01037 19.97118 0.010214 0.005213 -0.005627 7.01672 3.45716 15.51689 0.006390 -0.001935 -0.002947 0.88951 2.17521 14.49213 0.000144 0.010065 -0.012902 3.46882 24.74332 19.97118 0.010214 0.005213 -0.005627 ----------------------------------------------------------------------------------- total drift: 0.019263 0.026600 0.042667 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7225514558 eV energy without entropy= -1371.7225514558 energy(sigma->0) = -1371.72255146 d Force = 0.1052044E-02[ 0.837E-03, 0.127E-02] d Energy = 0.1119130E-02-0.671E-04 d Force = 0.3430178E+01[ 0.343E+01, 0.343E+01] d Ewald = 0.3430177E+01 0.104E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.7307362E-03 (-0.6440678E-01) number of electron 1120.0000077 magnetization augmentation part 70.0736222 magnetization free energy = -0.135086451160E+04 energy without entropy= -0.135086451160E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1301946E-02 (-0.1501995E-02) number of electron 1120.0000077 magnetization augmentation part 70.0734590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0225 1.0225 free energy = -0.135086581354E+04 energy without entropy= -0.135086581354E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8668697E-04 (-0.3954322E-04) number of electron 1120.0000077 magnetization augmentation part 70.0733620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 1.0785 1.6800 free energy = -0.135086572685E+04 energy without entropy= -0.135086572685E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1682600E-04 (-0.1964829E-04) number of electron 1120.0000077 magnetization augmentation part 70.0734117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 2.1569 0.9801 0.9801 free energy = -0.135086571003E+04 energy without entropy= -0.135086571003E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2002198E-06 (-0.3125200E-05) number of electron 1120.0000077 magnetization augmentation part 70.0734117 magnetization free energy = -0.135086570983E+04 energy without entropy= -0.135086570983E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4094 2 -42.7914 3 -43.4094 4 -42.8150 5 -42.9240 6 -42.9724 7 -42.7339 8 -42.7914 9 -42.6130 10 -42.8150 11 -42.9240 12 -43.0178 13 -42.9724 14 -42.7339 15 -42.6130 16 -43.0178 17 -98.0691 18 -98.8780 19 -98.7841 20 -98.1350 21 -98.0691 22 -98.6260 23 -98.8506 24 -98.8780 25 -98.7841 26 -98.1350 27 -98.9215 28 -98.6260 29 -98.8506 30 -98.5813 31 -98.9215 32 -98.5813 33 -77.6682 34 -77.8765 35 -77.8946 36 -77.2352 37 -78.8796 38 -77.6682 39 -78.1832 40 -78.5072 41 -78.3596 42 -78.5216 43 -77.6612 44 -78.4001 45 -78.4268 46 -77.4598 47 -78.5194 48 -78.0883 49 -77.9640 50 -77.8765 51 -78.3582 52 -78.4285 53 -77.8946 54 -78.2996 55 -78.6102 56 -78.4292 57 -78.3715 58 -77.8179 59 -77.2352 60 -77.9468 61 -78.1866 62 -78.6309 63 -78.6598 64 -78.9147 65 -78.6270 66 -78.6328 67 -78.4621 68 -78.0195 69 -78.8796 70 -78.8726 71 -79.2340 72 -78.6278 73 -78.7315 74 -78.8910 75 -78.1654 76 -78.1832 77 -78.5072 78 -78.1696 79 -78.3596 80 -78.5216 81 -77.6612 82 -78.5091 83 -78.4001 84 -78.4268 85 -77.4598 86 -78.4560 87 -78.5194 88 -78.0883 89 -77.9640 90 -78.5526 91 -78.3582 92 -78.4285 93 -78.1854 94 -78.2996 95 -78.6102 96 -78.3087 97 -78.4292 98 -78.3715 99 -77.8179 100 -78.4043 101 -77.9468 102 -78.1866 103 -77.9222 104 -78.6309 105 -78.8619 106 -78.4750 107 -78.6364 108 -78.6598 109 -78.9147 110 -78.6270 111 -78.7380 112 -78.6328 113 -78.4621 114 -78.0195 115 -78.9194 116 -78.8726 117 -79.2340 118 -79.1967 119 -78.6278 120 -78.7315 121 -78.8910 122 -78.6706 123 -78.1654 124 -78.6716 125 -78.1696 126 -78.5091 127 -78.4560 128 -78.5526 129 -78.1854 130 -78.3087 131 -78.4043 132 -77.9222 133 -78.8619 134 -78.4750 135 -78.6364 136 -78.7380 137 -78.9194 138 -79.1967 139 -78.6706 140 -78.6716 141 -42.6321 142 -42.1975 143 -41.9076 144 -42.3172 145 -41.9342 146 -42.1513 147 -41.4387 148 -41.6690 149 -42.4187 150 -42.3932 151 -41.9077 152 -41.9171 153 -41.7495 154 -42.4062 155 -41.8255 156 -41.2171 157 -42.6321 158 -42.1743 159 -42.4590 160 -42.1975 161 -42.1536 162 -42.5293 163 -41.6722 164 -42.1659 165 -42.8535 166 -42.1550 167 -42.1660 168 -41.8010 169 -41.6577 170 -42.2629 171 -41.9076 172 -42.6452 173 -42.3172 174 -42.3082 175 -41.4832 176 -42.7770 177 -42.1630 178 -40.9090 179 -41.9342 180 -42.1513 181 -41.4387 182 -41.7881 183 -41.6690 184 -42.4187 185 -42.3932 186 -42.3143 187 -41.9077 188 -41.9171 189 -41.7495 190 -42.1507 191 -42.4062 192 -41.8255 193 -41.2171 194 -42.3278 195 -42.1743 196 -42.4590 197 -42.6389 198 -42.1536 199 -42.5293 200 -42.7818 201 -41.6722 202 -42.1659 203 -42.8535 204 -42.2021 205 -42.1550 206 -42.1660 207 -41.8010 208 -41.9552 209 -41.6577 210 -42.2302 211 -42.2629 212 -42.2427 213 -42.6452 214 -42.3082 215 -41.4832 216 -42.7770 217 -42.1630 218 -40.9090 219 -41.7881 220 -42.3143 221 -42.1507 222 -42.3278 223 -42.6389 224 -42.7818 225 -42.2021 226 -41.9552 227 -42.2302 228 -42.2427 229 -39.3079 230 -38.6068 231 -38.8328 232 -38.7161 233 -38.7934 234 -39.3079 235 -39.0988 236 -38.6068 237 -38.8108 238 -38.8328 239 -38.7161 240 -38.7934 241 -38.7952 242 -39.0988 243 -38.8108 244 -38.7952 245 -96.5937 246 -96.4060 247 -97.0660 248 -96.7532 249 -96.7034 250 -96.5937 251 -97.4159 252 -96.4060 253 -97.2686 254 -97.0660 255 -96.7532 256 -96.7034 257 -96.1512 258 -97.4159 259 -97.2686 260 -96.1512 E-fermi : -3.3999 XC(G=0): -4.1851 alpha+bet : -3.4415 Fermi energy: -3.3998937482 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0111 2.00000 2 -32.0111 2.00000 3 -31.8169 2.00000 4 -31.8169 2.00000 5 -31.5616 2.00000 6 -31.5616 2.00000 7 -31.5461 2.00000 8 -31.5461 2.00000 9 -31.5291 2.00000 10 -31.5291 2.00000 11 -31.5188 2.00000 12 -31.5188 2.00000 13 -31.4397 2.00000 14 -31.4397 2.00000 15 -31.3286 2.00000 16 -31.3286 2.00000 17 -27.3262 2.00000 18 -27.3262 2.00000 19 -27.2797 2.00000 20 -27.2797 2.00000 21 -27.2499 2.00000 22 -27.2499 2.00000 23 -27.1268 2.00000 24 -27.1268 2.00000 25 -27.0192 2.00000 26 -27.0192 2.00000 27 -26.9527 2.00000 28 -26.9527 2.00000 29 -26.4969 2.00000 30 -26.4969 2.00000 31 -26.4249 2.00000 32 -26.4249 2.00000 33 -23.8761 2.00000 34 -23.8760 2.00000 35 -23.8626 2.00000 36 -23.8625 2.00000 37 -23.7384 2.00000 38 -23.7383 2.00000 39 -23.6871 2.00000 40 -23.6862 2.00000 41 -23.6168 2.00000 42 -23.6159 2.00000 43 -23.5771 2.00000 44 -23.5767 2.00000 45 -23.5065 2.00000 46 -23.5057 2.00000 47 -23.4583 2.00000 48 -23.4580 2.00000 49 -23.4412 2.00000 50 -23.4392 2.00000 51 -23.4303 2.00000 52 -23.4251 2.00000 53 -23.4041 2.00000 54 -23.4009 2.00000 55 -23.3745 2.00000 56 -23.3743 2.00000 57 -23.3180 2.00000 58 -23.3179 2.00000 59 -23.2965 2.00000 60 -23.2956 2.00000 61 -23.2760 2.00000 62 -23.2749 2.00000 63 -23.2575 2.00000 64 -23.2569 2.00000 65 -23.2413 2.00000 66 -23.2412 2.00000 67 -23.1884 2.00000 68 -23.1878 2.00000 69 -23.1740 2.00000 70 -23.1734 2.00000 71 -23.1034 2.00000 72 -23.1032 2.00000 73 -23.0819 2.00000 74 -23.0818 2.00000 75 -23.0633 2.00000 76 -23.0628 2.00000 77 -23.0607 2.00000 78 -23.0607 2.00000 79 -23.0530 2.00000 80 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0.017196 6.11318 12.94042 10.65980 -0.003978 0.004283 -0.006697 1.65562 11.60649 11.61467 -0.007503 -0.008032 -0.019407 1.33525 11.72271 13.13854 0.000517 -0.001652 -0.000657 7.01090 7.15099 11.25814 0.005872 -0.005371 0.004424 0.80069 18.19842 14.10807 0.003105 0.004698 0.008812 7.08694 0.43185 20.47672 -0.016663 0.005735 0.002080 7.72769 8.44010 11.83916 -0.002088 0.016329 0.000837 0.00661 16.90733 13.63906 0.002693 0.004704 0.001982 7.55352 1.93446 20.91093 0.015313 -0.019825 0.000493 2.66354 7.80628 16.53565 -0.009080 0.001304 -0.003840 5.06099 17.61222 8.86224 0.034344 -0.033738 -0.019570 2.53978 5.53483 19.70704 -0.009563 0.012730 0.013721 1.46281 8.10580 17.48311 -0.000632 0.004849 0.023339 6.48520 17.29255 8.32461 0.018275 0.016937 -0.007419 1.37194 5.32870 20.68426 -0.024405 -0.023723 0.011453 8.72993 0.45972 10.63506 0.017548 0.003261 0.017196 7.50283 10.71757 13.40327 -0.008503 -0.016768 -0.000280 -0.85974 15.09520 11.24539 0.000255 -0.014427 -0.001201 7.16774 0.20747 10.65980 -0.003978 0.004283 -0.006697 5.97494 10.86654 13.56062 -0.017938 0.007230 0.004161 -0.00389 14.33626 12.36988 -0.002683 0.009620 -0.009093 1.05741 8.51148 11.79776 0.008709 -0.008381 0.005638 6.69978 17.07193 13.83569 0.003907 -0.002923 -0.023489 0.56611 1.14381 21.16134 0.003258 -0.004665 0.000314 1.26058 8.36781 13.33655 0.002301 -0.004401 -0.003575 6.35736 16.96555 12.30738 -0.022122 -0.019883 -0.020753 0.88403 2.56279 20.58713 0.010037 0.000731 -0.013765 2.23395 8.22186 9.08979 -0.009835 0.008961 -0.004317 2.97165 7.17431 8.17203 -0.011469 0.000495 -0.016376 0.60106 24.33945 11.61467 -0.007503 -0.008032 -0.019407 5.78983 14.26656 13.73814 0.003296 -0.026569 0.002859 0.28069 24.45567 13.13854 0.000517 -0.001652 -0.000657 6.27497 12.76532 13.79104 -0.005760 0.002070 -0.005280 5.03016 19.18515 18.42863 -0.003990 -0.000987 0.010657 -0.02868 21.53759 19.65500 -0.003342 0.001824 0.010205 4.75214 20.75432 18.50381 0.002078 -0.003490 -0.000791 0.18524 19.92500 19.96410 -0.002108 0.000138 -0.008950 5.95634 19.88395 11.25814 0.005872 -0.005371 0.004424 1.85525 5.46547 14.10807 0.003105 0.004698 0.008812 6.03238 13.16480 20.47672 -0.016663 0.005735 0.002080 0.58163 14.95448 17.73113 0.007320 -0.018036 -0.014942 6.67313 21.17305 11.83916 -0.002088 0.016329 0.000837 1.06116 4.17438 13.63906 0.002693 0.004704 0.001982 6.49896 14.66742 20.91093 0.015313 -0.019825 0.000493 -0.22609 14.31661 16.51000 0.013278 0.006947 -0.001856 1.60898 20.53924 16.53565 -0.009080 0.001304 -0.003840 6.11555 4.87927 8.86224 0.034344 -0.033738 -0.019570 1.48522 18.26778 19.70704 -0.009563 0.012730 0.013721 4.80556 10.40268 18.28678 0.002542 -0.010865 -0.008445 0.40825 20.83875 17.48311 -0.000632 0.004849 0.023339 7.53975 4.55960 8.32461 0.018275 0.016937 -0.007419 0.31738 18.06166 20.68426 -0.024405 -0.023723 0.011453 6.26474 9.89123 18.46666 0.009701 -0.003469 -0.000925 6.44827 23.45053 13.40327 -0.008503 -0.016768 -0.000280 0.19482 2.36225 11.24539 0.000255 -0.014427 -0.001201 -0.51368 11.61892 15.39172 0.000503 0.001858 -0.000570 4.92038 23.59950 13.56062 -0.017938 0.007230 0.004161 1.05067 1.60330 12.36988 -0.002683 0.009620 -0.009093 0.62450 12.64825 15.03943 -0.010157 -0.019497 -0.004376 0.00285 21.24443 11.79776 0.008709 -0.008381 0.005638 7.75434 4.33897 13.83569 0.003907 -0.002923 -0.023489 -0.48844 13.87676 21.16134 0.003258 -0.004665 0.000314 6.56371 14.58642 16.74822 -0.005091 0.008857 -0.006384 0.20602 21.10077 13.33655 0.002301 -0.004401 -0.003575 7.41192 4.23260 12.30738 -0.022122 -0.019883 -0.020753 -0.17053 15.29575 20.58713 0.010037 0.000731 -0.013765 6.18101 13.07196 16.97848 0.016038 0.019584 0.002828 1.17940 20.95482 9.08979 -0.009835 0.008961 -0.004317 5.04712 17.51172 16.88150 -0.003800 -0.008854 -0.002069 1.91709 19.90727 8.17203 -0.011469 0.000495 -0.016376 3.60029 18.02217 17.24566 0.013821 -0.003898 0.004621 6.84439 1.53361 13.73814 0.003296 -0.026569 0.002859 7.32953 0.03237 13.79104 -0.005760 0.002070 -0.005280 6.08472 6.45220 18.42863 -0.003990 -0.000987 0.010657 1.02588 8.80463 19.65500 -0.003342 0.001824 0.010205 5.80670 8.02137 18.50381 0.002078 -0.003490 -0.000791 1.23980 7.19204 19.96410 -0.002108 0.000138 -0.008950 1.63619 2.22153 17.73113 0.007320 -0.018036 -0.014942 0.82847 1.58366 16.51000 0.013278 0.006947 -0.001856 3.75100 23.13564 18.28678 0.002542 -0.010865 -0.008445 5.21019 22.62419 18.46666 0.009701 -0.003469 -0.000925 -1.56824 24.35187 15.39172 0.000503 0.001858 -0.000570 -0.43006 25.38120 15.03943 -0.010157 -0.019497 -0.004376 7.61827 1.85346 16.74822 -0.005091 0.008857 -0.006384 7.23557 0.33901 16.97848 0.016038 0.019584 0.002828 6.10168 4.77877 16.88150 -0.003800 -0.008854 -0.002069 4.65484 5.28921 17.24566 0.013821 -0.003898 0.004621 8.92631 7.89163 9.18189 -0.006980 0.018521 -0.002226 4.73729 9.89898 10.31130 0.002104 0.005898 0.006161 5.82251 6.65779 14.08923 0.001729 0.000437 -0.001675 1.92593 18.96292 11.25264 0.003031 0.002239 -0.009263 5.73282 2.56742 18.88974 -0.003830 -0.003195 -0.001969 7.87176 20.62459 9.18189 -0.006980 0.018521 -0.002226 -0.81453 17.45742 16.66995 0.006381 -0.002003 -0.007910 3.68273 22.63193 10.31130 0.002104 0.005898 0.006161 2.79129 15.68012 15.31900 -0.001838 0.003572 0.002040 4.76795 19.39074 14.08923 0.001729 0.000437 -0.001675 2.98049 6.22996 11.25264 0.003031 0.002239 -0.009263 4.67826 15.30037 18.88974 -0.003830 -0.003195 -0.001969 1.79591 12.69839 18.99171 0.006759 -0.005311 -0.012861 0.24003 4.72447 16.66995 0.006381 -0.002003 -0.007910 3.84585 2.94717 15.31900 -0.001838 0.003572 0.002040 0.74135 25.43134 18.99171 0.006759 -0.005311 -0.012861 1.60850 9.77241 10.34052 0.003305 -0.003257 0.008387 7.71623 10.34107 11.23079 0.003745 -0.002851 -0.000441 3.10342 5.99701 15.61845 0.001077 0.002660 0.002835 4.69392 19.65395 9.65502 -0.005094 -0.006514 -0.000884 2.81093 3.60833 18.35011 0.005834 0.000181 0.004271 0.55394 22.50536 10.34052 0.003305 -0.003257 0.008387 5.96220 16.18918 15.51678 0.006180 -0.001439 -0.004336 6.66167 23.07403 11.23079 0.003745 -0.002851 -0.000441 -0.16488 14.90808 14.49210 -0.000520 0.010015 -0.011731 2.04886 18.72996 15.61845 0.001077 0.002660 0.002835 5.74848 6.92099 9.65502 -0.005094 -0.006514 -0.000884 1.75637 16.34129 18.35011 0.005834 0.000181 0.004271 4.52369 12.01039 19.97165 0.008588 0.004369 -0.004779 7.01676 3.45623 15.51678 0.006180 -0.001439 -0.004336 0.88968 2.17512 14.49210 -0.000520 0.010015 -0.011731 3.46913 24.74335 19.97165 0.008588 0.004369 -0.004779 ----------------------------------------------------------------------------------- total drift: 0.019732 0.033970 0.023636 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7234828928 eV energy without entropy= -1371.7234828928 energy(sigma->0) = -1371.72348289 d Force = 0.8834777E-03[ 0.921E-04, 0.167E-02] d Energy = 0.9314370E-03-0.480E-04 d Force = 0.6868179E+01[ 0.687E+01, 0.686E+01] d Ewald = 0.6868180E+01-0.776E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1203109E-02 (-0.1241822E-01) number of electron 1120.0000076 magnetization augmentation part 70.0734311 magnetization free energy = -0.135086691314E+04 energy without entropy= -0.135086691314E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2486729E-03 (-0.2831345E-03) number of electron 1120.0000076 magnetization augmentation part 70.0734924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0215 1.0215 free energy = -0.135086716181E+04 energy without entropy= -0.135086716181E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1434445E-04 (-0.6229154E-05) number of electron 1120.0000076 magnetization augmentation part 70.0734432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 1.0461 1.8387 free energy = -0.135086714747E+04 energy without entropy= -0.135086714747E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2152548E-05 (-0.3436059E-05) number of electron 1120.0000076 magnetization augmentation part 70.0734432 magnetization free energy = -0.135086714531E+04 energy without entropy= -0.135086714531E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4087 2 -42.7902 3 -43.4087 4 -42.8147 5 -42.9235 6 -42.9741 7 -42.7325 8 -42.7902 9 -42.6139 10 -42.8147 11 -42.9235 12 -43.0174 13 -42.9741 14 -42.7325 15 -42.6139 16 -43.0174 17 -98.0685 18 -98.8766 19 -98.7837 20 -98.1354 21 -98.0685 22 -98.6247 23 -98.8494 24 -98.8766 25 -98.7837 26 -98.1354 27 -98.9227 28 -98.6247 29 -98.8494 30 -98.5805 31 -98.9227 32 -98.5805 33 -77.6705 34 -77.8774 35 -77.8927 36 -77.2290 37 -78.8791 38 -77.6705 39 -78.1821 40 -78.5061 41 -78.3594 42 -78.5199 43 -77.6594 44 -78.3989 45 -78.4283 46 -77.4626 47 -78.5189 48 -78.0875 49 -77.9662 50 -77.8774 51 -78.3567 52 -78.4272 53 -77.8927 54 -78.2996 55 -78.6113 56 -78.4267 57 -78.3708 58 -77.8169 59 -77.2290 60 -77.9444 61 -78.1831 62 -78.6291 63 -78.6584 64 -78.9134 65 -78.6280 66 -78.6328 67 -78.4623 68 -78.0184 69 -78.8791 70 -78.8724 71 -79.2338 72 -78.6262 73 -78.7310 74 -78.8916 75 -78.1644 76 -78.1821 77 -78.5061 78 -78.1715 79 -78.3594 80 -78.5199 81 -77.6594 82 -78.5089 83 -78.3989 84 -78.4283 85 -77.4626 86 -78.4563 87 -78.5189 88 -78.0875 89 -77.9662 90 -78.5558 91 -78.3567 92 -78.4272 93 -78.1840 94 -78.2996 95 -78.6113 96 -78.3076 97 -78.4267 98 -78.3708 99 -77.8169 100 -78.4053 101 -77.9444 102 -78.1831 103 -77.9207 104 -78.6291 105 -78.8606 106 -78.4758 107 -78.6399 108 -78.6584 109 -78.9134 110 -78.6280 111 -78.7382 112 -78.6328 113 -78.4623 114 -78.0184 115 -78.9205 116 -78.8724 117 -79.2338 118 -79.1964 119 -78.6262 120 -78.7310 121 -78.8916 122 -78.6705 123 -78.1644 124 -78.6714 125 -78.1715 126 -78.5089 127 -78.4563 128 -78.5558 129 -78.1840 130 -78.3076 131 -78.4053 132 -77.9207 133 -78.8606 134 -78.4758 135 -78.6399 136 -78.7382 137 -78.9205 138 -79.1964 139 -78.6705 140 -78.6714 141 -42.6306 142 -42.1965 143 -41.9057 144 -42.3162 145 -41.9334 146 -42.1494 147 -41.4391 148 -41.6672 149 -42.4180 150 -42.3958 151 -41.9075 152 -41.9197 153 -41.7492 154 -42.4051 155 -41.8240 156 -41.2113 157 -42.6306 158 -42.1745 159 -42.4611 160 -42.1965 161 -42.1520 162 -42.5289 163 -41.6708 164 -42.1667 165 -42.8546 166 -42.1539 167 -42.1639 168 -41.8021 169 -41.6554 170 -42.2617 171 -41.9057 172 -42.6452 173 -42.3162 174 -42.3056 175 -41.4833 176 -42.7806 177 -42.1643 178 -40.9124 179 -41.9334 180 -42.1494 181 -41.4391 182 -41.7887 183 -41.6672 184 -42.4180 185 -42.3958 186 -42.3146 187 -41.9075 188 -41.9197 189 -41.7492 190 -42.1533 191 -42.4051 192 -41.8240 193 -41.2113 194 -42.3298 195 -42.1745 196 -42.4611 197 -42.6381 198 -42.1520 199 -42.5289 200 -42.7820 201 -41.6708 202 -42.1667 203 -42.8546 204 -42.2023 205 -42.1539 206 -42.1639 207 -41.8021 208 -41.9567 209 -41.6554 210 -42.2301 211 -42.2617 212 -42.2428 213 -42.6452 214 -42.3056 215 -41.4833 216 -42.7806 217 -42.1643 218 -40.9124 219 -41.7887 220 -42.3146 221 -42.1533 222 -42.3298 223 -42.6381 224 -42.7820 225 -42.2023 226 -41.9567 227 -42.2301 228 -42.2428 229 -39.3072 230 -38.6054 231 -38.8314 232 -38.7151 233 -38.7941 234 -39.3072 235 -39.0983 236 -38.6054 237 -38.8100 238 -38.8314 239 -38.7151 240 -38.7941 241 -38.7965 242 -39.0983 243 -38.8100 244 -38.7965 245 -96.5925 246 -96.4052 247 -97.0650 248 -96.7523 249 -96.7032 250 -96.5925 251 -97.4154 252 -96.4052 253 -97.2686 254 -97.0650 255 -96.7523 256 -96.7032 257 -96.1525 258 -97.4154 259 -97.2686 260 -96.1525 E-fermi : -3.4019 XC(G=0): -4.1855 alpha+bet : -3.4415 Fermi energy: -3.4018789100 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0104 2.00000 2 -32.0104 2.00000 3 -31.8163 2.00000 4 -31.8163 2.00000 5 -31.5602 2.00000 6 -31.5602 2.00000 7 -31.5453 2.00000 8 -31.5453 2.00000 9 -31.5303 2.00000 10 -31.5303 2.00000 11 -31.5196 2.00000 12 -31.5196 2.00000 13 -31.4386 2.00000 14 -31.4386 2.00000 15 -31.3272 2.00000 16 -31.3272 2.00000 17 -27.3268 2.00000 18 -27.3268 2.00000 19 -27.2784 2.00000 20 -27.2784 2.00000 21 -27.2495 2.00000 22 -27.2495 2.00000 23 -27.1274 2.00000 24 -27.1274 2.00000 25 -27.0184 2.00000 26 -27.0184 2.00000 27 -26.9521 2.00000 28 -26.9520 2.00000 29 -26.4974 2.00000 30 -26.4974 2.00000 31 -26.4227 2.00000 32 -26.4227 2.00000 33 -23.8761 2.00000 34 -23.8760 2.00000 35 -23.8629 2.00000 36 -23.8628 2.00000 37 -23.7377 2.00000 38 -23.7377 2.00000 39 -23.6884 2.00000 40 -23.6875 2.00000 41 -23.6178 2.00000 42 -23.6169 2.00000 43 -23.5761 2.00000 44 -23.5756 2.00000 45 -23.5055 2.00000 46 -23.5047 2.00000 47 -23.4577 2.00000 48 -23.4573 2.00000 49 -23.4414 2.00000 50 -23.4394 2.00000 51 -23.4308 2.00000 52 -23.4255 2.00000 53 -23.4044 2.00000 54 -23.4011 2.00000 55 -23.3736 2.00000 56 -23.3735 2.00000 57 -23.3184 2.00000 58 -23.3183 2.00000 59 -23.2953 2.00000 60 -23.2945 2.00000 61 -23.2748 2.00000 62 -23.2739 2.00000 63 -23.2585 2.00000 64 -23.2578 2.00000 65 -23.2419 2.00000 66 -23.2418 2.00000 67 -23.1874 2.00000 68 -23.1868 2.00000 69 -23.1750 2.00000 70 -23.1744 2.00000 71 -23.1033 2.00000 72 -23.1032 2.00000 73 -23.0813 2.00000 74 -23.0812 2.00000 75 -23.0639 2.00000 76 -23.0634 2.00000 77 -23.0608 2.00000 78 -23.0608 2.00000 79 -23.0517 2.00000 80 -23.0513 2.00000 81 -23.0446 2.00000 82 -23.0439 2.00000 83 -23.0122 2.00000 84 -23.0116 2.00000 85 -23.0055 2.00000 86 -23.0051 2.00000 87 -22.9856 2.00000 88 -22.9850 2.00000 89 -22.9693 2.00000 90 -22.9692 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1.05748 8.51130 11.79796 0.008396 -0.008358 0.003944 6.69991 17.07139 13.83566 0.002985 -0.004782 -0.019465 0.56649 1.14418 21.16145 0.003638 -0.005229 0.000489 1.26044 8.36743 13.33661 0.001668 -0.005720 -0.003932 6.35720 16.96536 12.30731 -0.018488 -0.016735 -0.016073 0.88432 2.56292 20.58695 0.010112 0.005167 -0.013271 2.23370 8.22185 9.08944 -0.010667 0.004460 -0.005543 2.97097 7.17444 8.17114 -0.013204 0.000244 -0.015167 0.60121 24.33947 11.61441 -0.007232 -0.007672 -0.018766 5.78987 14.26618 13.73874 0.003899 -0.021705 0.005478 0.28078 24.45554 13.13823 -0.000934 -0.003462 0.002075 6.27508 12.76493 13.79066 -0.007805 0.004973 -0.007112 5.03014 19.18509 18.42881 -0.002904 -0.000981 0.009770 -0.02896 21.53790 19.65559 -0.002137 0.001541 0.010617 4.75214 20.75421 18.50388 0.001667 -0.002838 -0.001635 0.18525 19.92508 19.96378 0.001992 -0.001604 -0.006481 5.95648 19.88360 11.25826 0.004986 -0.005249 0.004472 1.85533 5.46521 14.10805 0.001730 0.004573 0.006746 6.03226 13.16476 20.47685 -0.016079 0.007676 0.002678 0.58202 14.95433 17.73126 0.007365 -0.015808 -0.015012 6.67298 21.17285 11.83926 -0.001827 0.014431 0.001400 1.06124 4.17415 13.63916 0.002386 0.003115 0.001739 6.49961 14.66724 20.91162 0.011974 -0.017255 0.001637 -0.22580 14.31659 16.51004 0.013186 0.007386 -0.001247 1.60865 20.53916 16.53550 -0.008321 -0.000175 -0.004128 6.11525 4.87906 8.86248 0.029955 -0.026348 -0.017489 1.48531 18.26801 19.70687 -0.007528 0.012355 0.012510 4.80545 10.40243 18.28695 -0.000180 -0.006995 -0.007477 0.40875 20.83929 17.48407 0.003998 0.006573 0.020760 7.53946 4.55974 8.32451 0.013785 0.015263 -0.005890 0.31745 18.06152 20.68401 -0.014978 -0.013624 0.008571 6.26461 9.89112 18.46687 0.009774 -0.002227 -0.001486 6.44814 23.45015 13.40349 -0.007361 -0.016696 -0.001411 0.19435 2.36279 11.24546 -0.007109 -0.007546 -0.001943 -0.51367 11.61917 15.39138 0.003221 0.001482 -0.001388 4.92025 23.59932 13.56080 -0.015871 0.007892 0.005290 1.04996 1.60501 12.37067 -0.001907 0.008542 -0.003952 0.62489 12.64808 15.03933 -0.009664 -0.018458 -0.004989 0.00292 21.24425 11.79796 0.008396 -0.008358 0.003944 7.75447 4.33843 13.83566 0.002985 -0.004782 -0.019465 -0.48807 13.87714 21.16145 0.003638 -0.005229 0.000489 6.56361 14.58620 16.74849 -0.004453 0.009933 -0.006510 0.20588 21.10039 13.33661 0.001668 -0.005720 -0.003932 7.41176 4.23240 12.30731 -0.018488 -0.016735 -0.016073 -0.17024 15.29588 20.58695 0.010112 0.005167 -0.013271 6.18115 13.07193 16.97863 0.013458 0.015111 0.001534 1.17914 20.95481 9.08944 -0.010667 0.004460 -0.005543 5.04718 17.51136 16.88149 -0.003923 -0.008405 -0.002517 1.91641 19.90740 8.17114 -0.013204 0.000244 -0.015167 3.60040 18.02197 17.24601 0.013437 -0.004036 0.003648 6.84443 1.53322 13.73874 0.003899 -0.021705 0.005478 7.32964 0.03197 13.79066 -0.007805 0.004973 -0.007112 6.08470 6.45213 18.42881 -0.002904 -0.000981 0.009770 1.02560 8.80494 19.65559 -0.002137 0.001541 0.010617 5.80670 8.02126 18.50388 0.001667 -0.002838 -0.001635 1.23981 7.19213 19.96378 0.001992 -0.001604 -0.006481 1.63658 2.22138 17.73126 0.007365 -0.015808 -0.015012 0.82876 1.58363 16.51004 0.013186 0.007386 -0.001247 3.75089 23.13539 18.28695 -0.000180 -0.006995 -0.007477 5.21005 22.62407 18.46687 0.009774 -0.002227 -0.001486 -1.56823 24.35212 15.39138 0.003221 0.001482 -0.001388 -0.42967 25.38104 15.03933 -0.009664 -0.018458 -0.004989 7.61817 1.85324 16.74849 -0.004453 0.009933 -0.006510 7.23571 0.33897 16.97863 0.013458 0.015111 0.001534 6.10174 4.77841 16.88149 -0.003923 -0.008405 -0.002517 4.65496 5.28901 17.24601 0.013437 -0.004036 0.003648 8.92564 7.89187 9.18207 -0.006467 0.018580 -0.002027 4.73721 9.89895 10.31139 0.001391 0.005888 0.005527 5.82252 6.65772 14.08942 0.001861 0.000095 -0.002148 1.92587 18.96314 11.25248 0.003469 0.002276 -0.008808 5.73287 2.56726 18.88992 -0.003543 -0.003287 -0.001901 7.87108 20.62482 9.18207 -0.006467 0.018580 -0.002027 -0.81460 17.45747 16.66978 0.006544 -0.002439 -0.008504 3.68266 22.63191 10.31139 0.001391 0.005888 0.005527 2.79126 15.68008 15.31890 -0.001291 0.003787 0.001208 4.76796 19.39067 14.08942 0.001861 0.000095 -0.002148 2.98043 6.23019 11.25248 0.003469 0.002276 -0.008808 4.67831 15.30022 18.88992 -0.003543 -0.003287 -0.001901 1.79613 12.69807 18.99149 0.006217 -0.004824 -0.012269 0.23996 4.72452 16.66978 0.006544 -0.002439 -0.008504 3.84582 2.94712 15.31890 -0.001291 0.003787 0.001208 0.74157 25.43103 18.99149 0.006217 -0.004824 -0.012269 1.60840 9.77207 10.34080 0.003880 -0.002669 0.007613 7.71603 10.34076 11.23085 0.004257 -0.002217 -0.000417 3.10348 5.99702 15.61839 0.000235 0.002617 0.003112 4.69397 19.65396 9.65523 -0.005127 -0.006009 -0.000986 2.81100 3.60847 18.35003 0.006163 0.000256 0.004213 0.55384 22.50503 10.34080 0.003880 -0.002669 0.007613 5.96225 16.18880 15.51672 0.005675 -0.000713 -0.003291 6.66147 23.07372 11.23085 0.004257 -0.002217 -0.000417 -0.16481 14.90809 14.49203 -0.000920 0.009661 -0.010066 2.04892 18.72998 15.61839 0.000235 0.002617 0.003112 5.74853 6.92100 9.65523 -0.005127 -0.006009 -0.000986 1.75644 16.34142 18.35003 0.006163 0.000256 0.004213 4.52385 12.01042 19.97182 0.008133 0.003909 -0.005024 7.01681 3.45585 15.51672 0.005675 -0.000713 -0.003291 0.88975 2.17513 14.49203 -0.000920 0.009661 -0.010066 3.46930 24.74338 19.97182 0.008133 0.003909 -0.005024 ----------------------------------------------------------------------------------- total drift: 0.014203 0.043050 0.037496 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7245358468 eV energy without entropy= -1371.7245358468 energy(sigma->0) = -1371.72453585 d Force = 0.1032666E-02[ 0.875E-03, 0.119E-02] d Energy = 0.1052954E-02-0.203E-04 d Force = 0.3174947E+01[ 0.318E+01, 0.317E+01] d Ewald = 0.3174947E+01-0.775E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001053 1 .order -0.001033 -0.001190 -0.000875 (g-gl).g = 0.125E-01 g.g = 0.113E-01 gl.gl = 0.685E-02 g(Force) = 0.113E-01 g(Stress)= 0.000E+00 ortho = 0.196E-03 gamma = 1.82565 trial = 0.10214 opt step = 0.38564 (harmonic = 0.38564) maximal distance =0.00644261 next E = -1371.725730 (d E = -0.00225) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8831040E-03 (-0.9593232E-01) number of electron 1120.0000074 magnetization augmentation part 70.0737256 magnetization free energy = -0.135086803057E+04 energy without entropy= -0.135086803057E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1891194E-02 (-0.2165402E-02) number of electron 1120.0000074 magnetization augmentation part 70.0740198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0141 1.0141 free energy = -0.135086992176E+04 energy without entropy= -0.135086992176E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1272364E-03 (-0.5104201E-04) number of electron 1120.0000074 magnetization augmentation part 70.0738296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 1.0533 1.7880 free energy = -0.135086979453E+04 energy without entropy= -0.135086979453E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3762980E-04 (-0.2814988E-04) number of electron 1120.0000074 magnetization augmentation part 70.0737143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 2.1618 0.9495 0.9495 free energy = -0.135086975690E+04 energy without entropy= -0.135086975690E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2666930E-06 (-0.4992938E-05) number of electron 1120.0000074 magnetization augmentation part 70.0737143 magnetization free energy = -0.135086975716E+04 energy without entropy= -0.135086975716E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4092 2 -42.7869 3 -43.4092 4 -42.8147 5 -42.9246 6 -42.9801 7 -42.7308 8 -42.7869 9 -42.6150 10 -42.8147 11 -42.9246 12 -43.0170 13 -42.9801 14 -42.7308 15 -42.6150 16 -43.0170 17 -98.0670 18 -98.8742 19 -98.7836 20 -98.1360 21 -98.0670 22 -98.6213 23 -98.8473 24 -98.8742 25 -98.7836 26 -98.1360 27 -98.9258 28 -98.6213 29 -98.8473 30 -98.5793 31 -98.9258 32 -98.5793 33 -77.6782 34 -77.8814 35 -77.8885 36 -77.2144 37 -78.8799 38 -77.6782 39 -78.1802 40 -78.5040 41 -78.3593 42 -78.5153 43 -77.6543 44 -78.3966 45 -78.4348 46 -77.4678 47 -78.5181 48 -78.0884 49 -77.9721 50 -77.8814 51 -78.3526 52 -78.4238 53 -77.8885 54 -78.2992 55 -78.6165 56 -78.4205 57 -78.3676 58 -77.8145 59 -77.2144 60 -77.9379 61 -78.1743 62 -78.6250 63 -78.6553 64 -78.9095 65 -78.6296 66 -78.6334 67 -78.4646 68 -78.0145 69 -78.8799 70 -78.8731 71 -79.2321 72 -78.6228 73 -78.7292 74 -78.8924 75 -78.1625 76 -78.1802 77 -78.5040 78 -78.1785 79 -78.3593 80 -78.5153 81 -77.6543 82 -78.5079 83 -78.3966 84 -78.4348 85 -77.4678 86 -78.4581 87 -78.5181 88 -78.0884 89 -77.9721 90 -78.5650 91 -78.3526 92 -78.4238 93 -78.1810 94 -78.2992 95 -78.6165 96 -78.3036 97 -78.4205 98 -78.3676 99 -77.8145 100 -78.4077 101 -77.9379 102 -78.1743 103 -77.9169 104 -78.6250 105 -78.8579 106 -78.4788 107 -78.6503 108 -78.6553 109 -78.9095 110 -78.6296 111 -78.7378 112 -78.6334 113 -78.4646 114 -78.0145 115 -78.9243 116 -78.8731 117 -79.2321 118 -79.1959 119 -78.6228 120 -78.7292 121 -78.8924 122 -78.6704 123 -78.1625 124 -78.6714 125 -78.1785 126 -78.5079 127 -78.4581 128 -78.5650 129 -78.1810 130 -78.3036 131 -78.4077 132 -77.9169 133 -78.8579 134 -78.4788 135 -78.6503 136 -78.7378 137 -78.9243 138 -79.1959 139 -78.6704 140 -78.6714 141 -42.6289 142 -42.1961 143 -41.9019 144 -42.3154 145 -41.9313 146 -42.1442 147 -41.4387 148 -41.6626 149 -42.4158 150 -42.4020 151 -41.9076 152 -41.9281 153 -41.7476 154 -42.4029 155 -41.8216 156 -41.1946 157 -42.6289 158 -42.1759 159 -42.4675 160 -42.1961 161 -42.1485 162 -42.5281 163 -41.6676 164 -42.1686 165 -42.8561 166 -42.1517 167 -42.1580 168 -41.8036 169 -41.6494 170 -42.2586 171 -41.9019 172 -42.6462 173 -42.3154 174 -42.2996 175 -41.4848 176 -42.7901 177 -42.1692 178 -40.9216 179 -41.9313 180 -42.1442 181 -41.4387 182 -41.7891 183 -41.6626 184 -42.4158 185 -42.4020 186 -42.3145 187 -41.9076 188 -41.9281 189 -41.7476 190 -42.1609 191 -42.4029 192 -41.8216 193 -41.1946 194 -42.3357 195 -42.1759 196 -42.4675 197 -42.6364 198 -42.1485 199 -42.5281 200 -42.7827 201 -41.6676 202 -42.1686 203 -42.8561 204 -42.2021 205 -42.1517 206 -42.1580 207 -41.8036 208 -41.9600 209 -41.6494 210 -42.2297 211 -42.2586 212 -42.2434 213 -42.6462 214 -42.2996 215 -41.4848 216 -42.7901 217 -42.1692 218 -40.9216 219 -41.7891 220 -42.3145 221 -42.1609 222 -42.3357 223 -42.6364 224 -42.7827 225 -42.2021 226 -41.9600 227 -42.2297 228 -42.2434 229 -39.3054 230 -38.6016 231 -38.8275 232 -38.7126 233 -38.7951 234 -39.3054 235 -39.0964 236 -38.6016 237 -38.8072 238 -38.8275 239 -38.7126 240 -38.7951 241 -38.7988 242 -39.0964 243 -38.8072 244 -38.7988 245 -96.5897 246 -96.4035 247 -97.0623 248 -96.7502 249 -96.7020 250 -96.5897 251 -97.4138 252 -96.4035 253 -97.2685 254 -97.0623 255 -96.7502 256 -96.7020 257 -96.1553 258 -97.4138 259 -97.2685 260 -96.1553 E-fermi : -3.4021 XC(G=0): -4.1859 alpha+bet : -3.4415 Fermi energy: -3.4020539241 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0086 2.00000 2 -32.0086 2.00000 3 -31.8146 2.00000 4 -31.8146 2.00000 5 -31.5563 2.00000 6 -31.5563 2.00000 7 -31.5427 2.00000 8 -31.5427 2.00000 9 -31.5323 2.00000 10 -31.5323 2.00000 11 -31.5208 2.00000 12 -31.5208 2.00000 13 -31.4361 2.00000 14 -31.4361 2.00000 15 -31.3234 2.00000 16 -31.3234 2.00000 17 -27.3288 2.00000 18 -27.3288 2.00000 19 -27.2759 2.00000 20 -27.2759 2.00000 21 -27.2491 2.00000 22 -27.2491 2.00000 23 -27.1299 2.00000 24 -27.1299 2.00000 25 -27.0168 2.00000 26 -27.0168 2.00000 27 -26.9507 2.00000 28 -26.9507 2.00000 29 -26.4984 2.00000 30 -26.4984 2.00000 31 -26.4178 2.00000 32 -26.4178 2.00000 33 -23.8765 2.00000 34 -23.8764 2.00000 35 -23.8638 2.00000 36 -23.8637 2.00000 37 -23.7368 2.00000 38 -23.7367 2.00000 39 -23.6924 2.00000 40 -23.6916 2.00000 41 -23.6193 2.00000 42 -23.6184 2.00000 43 -23.5732 2.00000 44 -23.5727 2.00000 45 -23.5045 2.00000 46 -23.5037 2.00000 47 -23.4561 2.00000 48 -23.4557 2.00000 49 -23.4423 2.00000 50 -23.4404 2.00000 51 -23.4317 2.00000 52 -23.4265 2.00000 53 -23.4056 2.00000 54 -23.4022 2.00000 55 -23.3721 2.00000 56 -23.3720 2.00000 57 -23.3188 2.00000 58 -23.3187 2.00000 59 -23.2929 2.00000 60 -23.2922 2.00000 61 -23.2731 2.00000 62 -23.2728 2.00000 63 -23.2610 2.00000 64 -23.2600 2.00000 65 -23.2453 2.00000 66 -23.2452 2.00000 67 -23.1853 2.00000 68 -23.1845 2.00000 69 -23.1766 2.00000 70 -23.1758 2.00000 71 -23.1038 2.00000 72 -23.1037 2.00000 73 -23.0798 2.00000 74 -23.0797 2.00000 75 -23.0668 2.00000 76 -23.0663 2.00000 77 -23.0621 2.00000 78 -23.0621 2.00000 79 -23.0496 2.00000 80 -23.0494 2.00000 81 -23.0478 2.00000 82 -23.0469 2.00000 83 -23.0103 2.00000 84 -23.0099 2.00000 85 -22.9988 2.00000 86 -22.9986 2.00000 87 -22.9845 2.00000 88 -22.9840 2.00000 89 -22.9686 2.00000 90 -22.9685 2.00000 91 -22.9159 2.00000 92 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-.116E-01 0.246E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.42876 15.11706 10.25530 0.028594 -0.037841 -0.008852 -0.37578 6.29912 12.71186 0.009279 0.001040 0.001463 2.48331 2.38410 10.25530 0.028594 -0.037841 -0.008852 1.49123 10.13224 15.95780 0.006083 -0.005300 -0.004207 5.95107 15.32332 9.82187 -0.010625 0.000621 -0.007863 8.38407 7.57158 18.87142 -0.012142 -0.010428 -0.016673 3.73529 12.76611 12.80735 0.001443 0.005786 0.003671 -1.43034 19.03208 12.71186 0.009279 0.001040 0.001463 8.05489 13.97410 18.86045 -0.005378 0.005342 -0.003068 0.43667 22.86520 15.95780 0.006083 -0.005300 -0.004207 7.00563 2.59037 9.82187 -0.010625 0.000621 -0.007863 6.18560 10.21778 15.94817 0.004461 0.002363 -0.007647 7.32951 20.30454 18.87142 -0.012142 -0.010428 -0.016673 4.78985 0.03316 12.80735 0.001443 0.005786 0.003671 9.10945 1.24115 18.86045 -0.005378 0.005342 -0.003068 5.13104 22.95074 15.94817 0.004461 0.002363 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0.004638 0.000129 4.76800 19.39047 14.08996 0.001582 -0.000679 -0.004374 2.98025 6.23081 11.25202 0.003723 0.002494 -0.007606 4.67844 15.29979 18.89043 -0.003333 -0.003122 -0.002087 1.79674 12.69720 18.99088 0.004228 -0.002919 -0.010090 0.23976 4.72465 16.66931 0.007581 -0.003743 -0.009398 3.84575 2.94700 15.31863 -0.000416 0.004638 0.000129 0.74218 25.43016 18.99088 0.004228 -0.002919 -0.010090 1.60814 9.77115 10.34160 0.003896 -0.002600 0.005707 7.71545 10.33990 11.23101 0.003991 -0.003469 0.001080 3.10365 5.99706 15.61822 -0.001592 0.003206 0.003491 4.69409 19.65399 9.65582 -0.005793 -0.006393 -0.002176 2.81120 3.60883 18.34982 0.008117 0.000705 0.004230 0.55358 22.50410 10.34160 0.003896 -0.002600 0.005707 5.96239 16.18776 15.51654 0.004507 -0.002186 -0.001619 6.66090 23.07286 11.23101 0.003991 -0.003469 0.001080 -0.16463 14.90813 14.49183 -0.001478 0.008658 -0.006271 2.04910 18.73002 15.61822 -0.001592 0.003206 0.003491 5.74865 6.92103 9.65582 -0.005793 -0.006393 -0.002176 1.75664 16.34179 18.34982 0.008117 0.000705 0.004230 4.52431 12.01051 19.97227 0.007105 0.003635 -0.003689 7.01695 3.45480 15.51654 0.004507 -0.002186 -0.001619 0.88993 2.17517 14.49183 -0.001478 0.008658 -0.006271 3.46975 24.74347 19.97227 0.007105 0.003635 -0.003689 ----------------------------------------------------------------------------------- total drift: 0.008088 0.039889 0.043319 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7260822128 eV energy without entropy= -1371.7260822128 energy(sigma->0) = -1371.72608221 d Force = 0.1500781E-02[ 0.573E-03, 0.243E-02] d Energy = 0.1546366E-02-0.456E-04 d Force = 0.8825137E+01[ 0.883E+01, 0.882E+01] d Ewald = 0.8825137E+01 0.693E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2323059E-03 (-0.9124714E-02) number of electron 1120.0000074 magnetization augmentation part 70.0739051 magnetization free energy = -0.135086998920E+04 energy without entropy= -0.135086998920E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1838425E-03 (-0.2105147E-03) number of electron 1120.0000074 magnetization augmentation part 70.0740032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0371 1.0371 free energy = -0.135087017305E+04 energy without entropy= -0.135087017305E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1226852E-04 (-0.4421402E-05) number of electron 1120.0000074 magnetization augmentation part 70.0739832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 1.0293 1.8964 free energy = -0.135087016078E+04 energy without entropy= -0.135087016078E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1927445E-05 (-0.2564977E-05) number of electron 1120.0000074 magnetization augmentation part 70.0739832 magnetization free energy = -0.135087015885E+04 energy without entropy= -0.135087015885E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4092 2 -42.7853 3 -43.4092 4 -42.8148 5 -42.9251 6 -42.9827 7 -42.7300 8 -42.7853 9 -42.6156 10 -42.8148 11 -42.9251 12 -43.0169 13 -42.9827 14 -42.7300 15 -42.6156 16 -43.0169 17 -98.0661 18 -98.8735 19 -98.7836 20 -98.1364 21 -98.0661 22 -98.6199 23 -98.8464 24 -98.8735 25 -98.7836 26 -98.1364 27 -98.9272 28 -98.6199 29 -98.8464 30 -98.5790 31 -98.9272 32 -98.5790 33 -77.6802 34 -77.8823 35 -77.8871 36 -77.2094 37 -78.8799 38 -77.6802 39 -78.1793 40 -78.5032 41 -78.3592 42 -78.5143 43 -77.6530 44 -78.3959 45 -78.4364 46 -77.4700 47 -78.5178 48 -78.0882 49 -77.9740 50 -77.8823 51 -78.3512 52 -78.4226 53 -77.8871 54 -78.2988 55 -78.6178 56 -78.4185 57 -78.3670 58 -77.8138 59 -77.2094 60 -77.9356 61 -78.1716 62 -78.6235 63 -78.6540 64 -78.9081 65 -78.6304 66 -78.6337 67 -78.4653 68 -78.0137 69 -78.8799 70 -78.8730 71 -79.2318 72 -78.6213 73 -78.7285 74 -78.8927 75 -78.1614 76 -78.1793 77 -78.5032 78 -78.1804 79 -78.3592 80 -78.5143 81 -77.6530 82 -78.5079 83 -78.3959 84 -78.4364 85 -77.4700 86 -78.4589 87 -78.5178 88 -78.0882 89 -77.9740 90 -78.5681 91 -78.3512 92 -78.4226 93 -78.1800 94 -78.2988 95 -78.6178 96 -78.3026 97 -78.4185 98 -78.3670 99 -77.8138 100 -78.4088 101 -77.9356 102 -78.1716 103 -77.9157 104 -78.6235 105 -78.8569 106 -78.4801 107 -78.6539 108 -78.6540 109 -78.9081 110 -78.6304 111 -78.7375 112 -78.6337 113 -78.4653 114 -78.0137 115 -78.9257 116 -78.8730 117 -79.2318 118 -79.1957 119 -78.6213 120 -78.7285 121 -78.8927 122 -78.6704 123 -78.1614 124 -78.6713 125 -78.1804 126 -78.5079 127 -78.4589 128 -78.5681 129 -78.1800 130 -78.3026 131 -78.4088 132 -77.9157 133 -78.8569 134 -78.4801 135 -78.6539 136 -78.7375 137 -78.9257 138 -79.1957 139 -78.6704 140 -78.6713 141 -42.6284 142 -42.1959 143 -41.9003 144 -42.3147 145 -41.9301 146 -42.1420 147 -41.4390 148 -41.6606 149 -42.4147 150 -42.4043 151 -41.9077 152 -41.9308 153 -41.7472 154 -42.4023 155 -41.8208 156 -41.1893 157 -42.6284 158 -42.1760 159 -42.4697 160 -42.1959 161 -42.1471 162 -42.5280 163 -41.6660 164 -42.1690 165 -42.8565 166 -42.1504 167 -42.1560 168 -41.8042 169 -41.6469 170 -42.2573 171 -41.9003 172 -42.6463 173 -42.3147 174 -42.2975 175 -41.4857 176 -42.7941 177 -42.1713 178 -40.9251 179 -41.9301 180 -42.1420 181 -41.4390 182 -41.7892 183 -41.6606 184 -42.4147 185 -42.4043 186 -42.3142 187 -41.9077 188 -41.9308 189 -41.7472 190 -42.1639 191 -42.4023 192 -41.8208 193 -41.1893 194 -42.3381 195 -42.1760 196 -42.4697 197 -42.6358 198 -42.1471 199 -42.5280 200 -42.7828 201 -41.6660 202 -42.1690 203 -42.8565 204 -42.2018 205 -42.1504 206 -42.1560 207 -41.8042 208 -41.9610 209 -41.6469 210 -42.2295 211 -42.2573 212 -42.2434 213 -42.6463 214 -42.2975 215 -41.4857 216 -42.7941 217 -42.1713 218 -40.9251 219 -41.7892 220 -42.3142 221 -42.1639 222 -42.3381 223 -42.6358 224 -42.7828 225 -42.2018 226 -41.9610 227 -42.2295 228 -42.2434 229 -39.3044 230 -38.5997 231 -38.8256 232 -38.7113 233 -38.7955 234 -39.3044 235 -39.0956 236 -38.5997 237 -38.8060 238 -38.8256 239 -38.7113 240 -38.7955 241 -38.7999 242 -39.0956 243 -38.8060 244 -38.7999 245 -96.5883 246 -96.4024 247 -97.0612 248 -96.7492 249 -96.7016 250 -96.5883 251 -97.4131 252 -96.4024 253 -97.2683 254 -97.0612 255 -96.7492 256 -96.7016 257 -96.1567 258 -97.4131 259 -97.2683 260 -96.1567 E-fermi : -3.3996 XC(G=0): -4.1861 alpha+bet : -3.4415 Fermi energy: -3.3996013108 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0075 2.00000 2 -32.0075 2.00000 3 -31.8137 2.00000 4 -31.8137 2.00000 5 -31.5544 2.00000 6 -31.5544 2.00000 7 -31.5415 2.00000 8 -31.5415 2.00000 9 -31.5332 2.00000 10 -31.5332 2.00000 11 -31.5212 2.00000 12 -31.5212 2.00000 13 -31.4348 2.00000 14 -31.4348 2.00000 15 -31.3215 2.00000 16 -31.3215 2.00000 17 -27.3298 2.00000 18 -27.3298 2.00000 19 -27.2750 2.00000 20 -27.2750 2.00000 21 -27.2490 2.00000 22 -27.2490 2.00000 23 -27.1307 2.00000 24 -27.1307 2.00000 25 -27.0162 2.00000 26 -27.0162 2.00000 27 -26.9501 2.00000 28 -26.9501 2.00000 29 -26.4990 2.00000 30 -26.4990 2.00000 31 -26.4160 2.00000 32 -26.4160 2.00000 33 -23.8768 2.00000 34 -23.8767 2.00000 35 -23.8641 2.00000 36 -23.8640 2.00000 37 -23.7363 2.00000 38 -23.7363 2.00000 39 -23.6941 2.00000 40 -23.6933 2.00000 41 -23.6199 2.00000 42 -23.6190 2.00000 43 -23.5720 2.00000 44 -23.5715 2.00000 45 -23.5041 2.00000 46 -23.5033 2.00000 47 -23.4553 2.00000 48 -23.4549 2.00000 49 -23.4426 2.00000 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0.003784 0.00694 16.90629 13.63953 0.001104 -0.002221 0.000882 7.55653 1.93363 20.91414 0.000466 -0.008878 0.005545 2.66200 7.80592 16.53496 -0.005484 -0.006017 -0.005229 5.05958 17.61128 8.86334 0.013405 0.001163 -0.009380 2.54017 5.53589 19.70625 0.000359 0.010783 0.007886 1.46512 8.10829 17.48757 0.020816 0.012912 0.011028 6.48382 17.29322 8.32415 -0.002722 0.009971 -0.000129 1.37225 5.32806 20.68311 0.018874 0.022234 -0.001253 8.72996 0.46484 10.63740 0.000631 0.007176 0.011084 7.50223 10.71581 13.40427 -0.002919 -0.016314 -0.005555 -0.86191 15.09769 11.24568 -0.032831 0.016702 -0.003935 7.16802 0.20716 10.65714 0.007403 0.012948 -0.007890 5.97433 10.86571 13.56147 -0.008475 0.010449 0.009351 -0.00717 14.34416 12.37352 -0.000088 0.005855 0.015367 1.05775 8.51063 11.79866 0.007155 -0.008186 -0.002428 6.70037 17.06942 13.83555 -0.000247 -0.011221 -0.004729 0.56787 1.14556 21.16186 0.004932 -0.007222 0.001681 1.25994 8.36606 13.33684 -0.000559 -0.010403 -0.004885 6.35664 16.96464 12.30706 -0.005105 -0.005464 0.000985 0.88536 2.56338 20.58633 0.010549 0.020907 -0.011416 2.23278 8.22181 9.08817 -0.013826 -0.011443 -0.009800 2.96851 7.17491 8.16790 -0.019379 -0.000269 -0.011056 0.60175 24.33954 11.61347 -0.006422 -0.006791 -0.016725 5.79004 14.26479 13.74091 0.006444 -0.004146 0.015143 0.28108 24.45506 13.13710 -0.006329 -0.009372 0.011993 6.27545 12.76349 13.78927 -0.015094 0.015789 -0.013354 5.03008 19.18484 18.42946 0.000710 -0.001361 0.006389 -0.02997 21.53901 19.65770 0.002091 -0.000185 0.012290 4.75215 20.75383 18.50413 0.000064 -0.000254 -0.004486 0.18528 19.92540 19.96262 0.017086 -0.008366 0.002813 5.95698 19.88235 11.25867 0.001459 -0.005265 0.004180 1.85561 5.46428 14.10796 -0.003602 0.003890 -0.000407 6.03180 13.16459 20.47730 -0.013412 0.015445 0.004999 0.58345 14.95380 17.73172 0.006979 -0.007946 -0.015220 6.67242 21.17210 11.83963 -0.000966 0.007039 0.003784 1.06149 4.17333 13.63953 0.001104 -0.002221 0.000882 6.50198 14.66659 20.91414 0.000466 -0.008878 0.005545 -0.22476 14.31649 16.51018 0.013011 0.009225 0.001808 1.60744 20.53888 16.53496 -0.005484 -0.006017 -0.005229 6.11414 4.87833 8.86334 0.013405 0.001163 -0.009380 1.48561 18.26884 19.70625 0.000359 0.010783 0.007886 4.80506 10.40152 18.28757 -0.009942 0.007340 -0.003720 0.41056 20.84124 17.48757 0.020816 0.012912 0.011028 7.53838 4.56027 8.32415 -0.002722 0.009971 -0.000129 0.31769 18.06101 20.68311 0.018874 0.022234 -0.001253 6.26411 9.89070 18.46762 0.009072 0.002648 -0.003694 6.44767 23.44877 13.40427 -0.002919 -0.016314 -0.005555 0.19264 2.36473 11.24568 -0.032831 0.016702 -0.003935 -0.51364 11.62008 15.39016 0.012596 0.000340 -0.003848 4.91977 23.59866 13.56147 -0.008475 0.010449 0.009351 1.04739 1.61121 12.37352 -0.000088 0.005855 0.015367 0.62633 12.64750 15.03896 -0.008036 -0.013700 -0.007052 0.00319 21.24359 11.79866 0.007155 -0.008186 -0.002428 7.75493 4.33646 13.83555 -0.000247 -0.011221 -0.004729 -0.48669 13.87852 21.16186 0.004932 -0.007222 0.001681 6.56323 14.58541 16.74946 -0.002086 0.014271 -0.007051 0.20538 21.09901 13.33684 -0.000559 -0.010403 -0.004885 7.41120 4.23169 12.30706 -0.005105 -0.005464 0.000985 -0.16920 15.29634 20.58633 0.010549 0.020907 -0.011416 6.18167 13.07179 16.97918 0.003991 -0.001093 -0.002866 1.17822 20.95477 9.08817 -0.013826 -0.011443 -0.009800 5.04740 17.51005 16.88145 -0.004391 -0.006605 -0.004055 1.91396 19.90786 8.16790 -0.019379 -0.000269 -0.011056 3.60083 18.02125 17.24727 0.012300 -0.004693 0.000488 6.84460 1.53184 13.74091 0.006444 -0.004146 0.015143 7.33001 0.03054 13.78927 -0.015094 0.015789 -0.013354 6.08464 6.45189 18.42946 0.000710 -0.001361 0.006389 1.02459 8.80605 19.65770 0.002091 -0.000185 0.012290 5.80671 8.02087 18.50413 0.000064 -0.000254 -0.004486 1.23984 7.19245 19.96262 0.017086 -0.008366 0.002813 1.63801 2.22084 17.73172 0.006979 -0.007946 -0.015220 0.82980 1.58353 16.51018 0.013011 0.009225 0.001808 3.75050 23.13447 18.28757 -0.009942 0.007340 -0.003720 5.20956 22.62366 18.46762 0.009072 0.002648 -0.003694 -1.56820 24.35304 15.39016 0.012596 0.000340 -0.003848 -0.42823 25.38045 15.03896 -0.008036 -0.013700 -0.007052 7.61779 1.85246 16.74946 -0.002086 0.014271 -0.007051 7.23623 0.33883 16.97918 0.003991 -0.001093 -0.002866 6.10196 4.77709 16.88145 -0.004391 -0.006605 -0.004055 4.65539 5.28830 17.24727 0.012300 -0.004693 0.000488 8.92319 7.89270 9.18269 -0.002909 0.017839 -0.001392 4.73695 9.89885 10.31171 -0.000257 0.006395 0.004264 5.82257 6.65746 14.09013 0.001619 -0.001048 -0.004799 1.92564 18.96396 11.25188 0.004334 0.002800 -0.007176 5.73304 2.56670 18.89059 -0.003248 -0.003216 -0.002106 7.86863 20.62566 9.18269 -0.002909 0.017839 -0.001392 -0.81486 17.45765 16.66917 0.007829 -0.003791 -0.010004 3.68239 22.63181 10.31171 -0.000257 0.006395 0.004264 2.79117 15.67991 15.31854 -0.000200 0.004837 -0.000571 4.76801 19.39041 14.09013 0.001619 -0.001048 -0.004799 2.98020 6.23100 11.25188 0.004334 0.002800 -0.007176 4.67848 15.29965 18.89059 -0.003248 -0.003216 -0.002106 1.79692 12.69693 18.99069 0.004076 -0.002602 -0.010233 0.23970 4.72469 16.66917 0.007829 -0.003791 -0.010004 3.84573 2.94696 15.31854 -0.000200 0.004837 -0.000571 0.74237 25.42989 18.99069 0.004076 -0.002602 -0.010233 1.60806 9.77086 10.34184 0.004230 -0.003038 0.004762 7.71528 10.33964 11.23105 0.004376 -0.002897 0.001227 3.10371 5.99707 15.61817 -0.002285 0.003423 0.003859 4.69412 19.65400 9.65600 -0.005743 -0.006495 -0.002469 2.81127 3.60895 18.34976 0.008603 0.000570 0.004483 0.55350 22.50382 10.34184 0.004230 -0.003038 0.004762 5.96243 16.18743 15.51648 0.003902 -0.002529 -0.000718 6.66072 23.07259 11.23105 0.004376 -0.002897 0.001227 -0.16458 14.90814 14.49177 -0.001696 0.008366 -0.005248 2.04915 18.73003 15.61817 -0.002285 0.003423 0.003859 5.74868 6.92104 9.65600 -0.005743 -0.006495 -0.002469 1.75671 16.34190 18.34976 0.008603 0.000570 0.004483 4.52445 12.01054 19.97241 0.006768 0.003204 -0.003477 7.01699 3.45448 15.51648 0.003902 -0.002529 -0.000718 0.88998 2.17518 14.49177 -0.001696 0.008366 -0.005248 3.46990 24.74350 19.97241 0.006768 0.003204 -0.003477 ----------------------------------------------------------------------------------- total drift: 0.001112 0.041534 0.043166 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7261539390 eV energy without entropy= -1371.7261539390 energy(sigma->0) = -1371.72615394 d Force = 0.6196551E-04[-0.528E-04, 0.177E-03] d Energy = 0.7172616E-04-0.976E-05 d Force = 0.2727432E+01[ 0.273E+01, 0.273E+01] d Ewald = 0.2727432E+01-0.320E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1226545E-02 (-0.1330956E-01) number of electron 1120.0000073 magnetization augmentation part 70.0739537 magnetization free energy = -0.135087138732E+04 energy without entropy= -0.135087138732E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2781679E-03 (-0.3155694E-03) number of electron 1120.0000073 magnetization augmentation part 70.0742870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0258 1.0258 free energy = -0.135087166549E+04 energy without entropy= -0.135087166549E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1736783E-04 (-0.7315261E-05) number of electron 1120.0000073 magnetization augmentation part 70.0740551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4356 1.0602 1.8111 free energy = -0.135087164812E+04 energy without entropy= -0.135087164812E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1652676E-05 (-0.4797674E-05) number of electron 1120.0000073 magnetization augmentation part 70.0740551 magnetization free energy = -0.135087164978E+04 energy without entropy= -0.135087164978E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4080 2 -42.7854 3 -43.4080 4 -42.8139 5 -42.9238 6 -42.9829 7 -42.7299 8 -42.7854 9 -42.6149 10 -42.8139 11 -42.9238 12 -43.0170 13 -42.9829 14 -42.7299 15 -42.6149 16 -43.0170 17 -98.0683 18 -98.8720 19 -98.7833 20 -98.1368 21 -98.0683 22 -98.6196 23 -98.8454 24 -98.8720 25 -98.7833 26 -98.1368 27 -98.9278 28 -98.6196 29 -98.8454 30 -98.5773 31 -98.9278 32 -98.5773 33 -77.6808 34 -77.8827 35 -77.8849 36 -77.2146 37 -78.8791 38 -77.6808 39 -78.1783 40 -78.5004 41 -78.3581 42 -78.5113 43 -77.6540 44 -78.3956 45 -78.4377 46 -77.4692 47 -78.5150 48 -78.0877 49 -77.9752 50 -77.8827 51 -78.3514 52 -78.4225 53 -77.8849 54 -78.2971 55 -78.6163 56 -78.4182 57 -78.3679 58 -77.8119 59 -77.2146 60 -77.9357 61 -78.1724 62 -78.6219 63 -78.6534 64 -78.9075 65 -78.6297 66 -78.6329 67 -78.4657 68 -78.0142 69 -78.8791 70 -78.8727 71 -79.2297 72 -78.6208 73 -78.7279 74 -78.8922 75 -78.1612 76 -78.1783 77 -78.5004 78 -78.1783 79 -78.3581 80 -78.5113 81 -77.6540 82 -78.5088 83 -78.3956 84 -78.4377 85 -77.4692 86 -78.4586 87 -78.5150 88 -78.0877 89 -77.9752 90 -78.5686 91 -78.3514 92 -78.4225 93 -78.1796 94 -78.2971 95 -78.6163 96 -78.3019 97 -78.4182 98 -78.3679 99 -77.8119 100 -78.4091 101 -77.9357 102 -78.1724 103 -77.9152 104 -78.6219 105 -78.8566 106 -78.4805 107 -78.6558 108 -78.6534 109 -78.9075 110 -78.6297 111 -78.7373 112 -78.6329 113 -78.4657 114 -78.0142 115 -78.9263 116 -78.8727 117 -79.2297 118 -79.1959 119 -78.6208 120 -78.7279 121 -78.8922 122 -78.6703 123 -78.1612 124 -78.6711 125 -78.1783 126 -78.5088 127 -78.4586 128 -78.5686 129 -78.1796 130 -78.3019 131 -78.4091 132 -77.9152 133 -78.8566 134 -78.4805 135 -78.6558 136 -78.7373 137 -78.9263 138 -79.1959 139 -78.6703 140 -78.6711 141 -42.6274 142 -42.1959 143 -41.8969 144 -42.3120 145 -41.9310 146 -42.1406 147 -41.4372 148 -41.6581 149 -42.4149 150 -42.4050 151 -41.9069 152 -41.9353 153 -41.7499 154 -42.4023 155 -41.8171 156 -41.1900 157 -42.6274 158 -42.1759 159 -42.4685 160 -42.1959 161 -42.1444 162 -42.5256 163 -41.6659 164 -42.1706 165 -42.8578 166 -42.1510 167 -42.1531 168 -41.8032 169 -41.6477 170 -42.2579 171 -41.8969 172 -42.6458 173 -42.3120 174 -42.3004 175 -41.4865 176 -42.7951 177 -42.1723 178 -40.9263 179 -41.9310 180 -42.1406 181 -41.4372 182 -41.7899 183 -41.6581 184 -42.4149 185 -42.4050 186 -42.3131 187 -41.9069 188 -41.9353 189 -41.7499 190 -42.1648 191 -42.4023 192 -41.8171 193 -41.1900 194 -42.3387 195 -42.1759 196 -42.4685 197 -42.6381 198 -42.1444 199 -42.5256 200 -42.7859 201 -41.6659 202 -42.1706 203 -42.8578 204 -42.1980 205 -42.1510 206 -42.1531 207 -41.8032 208 -41.9621 209 -41.6477 210 -42.2284 211 -42.2579 212 -42.2441 213 -42.6458 214 -42.3004 215 -41.4865 216 -42.7951 217 -42.1723 218 -40.9263 219 -41.7899 220 -42.3131 221 -42.1648 222 -42.3387 223 -42.6381 224 -42.7859 225 -42.1980 226 -41.9621 227 -42.2284 228 -42.2441 229 -39.3041 230 -38.5993 231 -38.8250 232 -38.7108 233 -38.7952 234 -39.3041 235 -39.0947 236 -38.5993 237 -38.8058 238 -38.8250 239 -38.7108 240 -38.7952 241 -38.8000 242 -39.0947 243 -38.8058 244 -38.8000 245 -96.5881 246 -96.4022 247 -97.0605 248 -96.7482 249 -96.7009 250 -96.5881 251 -97.4133 252 -96.4022 253 -97.2684 254 -97.0605 255 -96.7482 256 -96.7009 257 -96.1575 258 -97.4133 259 -97.2684 260 -96.1575 E-fermi : -3.3961 XC(G=0): -4.1853 alpha+bet : -3.4415 Fermi energy: -3.3961042893 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0072 2.00000 2 -32.0072 2.00000 3 -31.8129 2.00000 4 -31.8129 2.00000 5 -31.5538 2.00000 6 -31.5538 2.00000 7 -31.5413 2.00000 8 -31.5413 2.00000 9 -31.5333 2.00000 10 -31.5333 2.00000 11 -31.5210 2.00000 12 -31.5210 2.00000 13 -31.4342 2.00000 14 -31.4342 2.00000 15 -31.3211 2.00000 16 -31.3211 2.00000 17 -27.3298 2.00000 18 -27.3298 2.00000 19 -27.2741 2.00000 20 -27.2741 2.00000 21 -27.2490 2.00000 22 -27.2490 2.00000 23 -27.1307 2.00000 24 -27.1307 2.00000 25 -27.0161 2.00000 26 -27.0161 2.00000 27 -26.9501 2.00000 28 -26.9501 2.00000 29 -26.4976 2.00000 30 -26.4976 2.00000 31 -26.4132 2.00000 32 -26.4132 2.00000 33 -23.8769 2.00000 34 -23.8768 2.00000 35 -23.8640 2.00000 36 -23.8639 2.00000 37 -23.7362 2.00000 38 -23.7362 2.00000 39 -23.6943 2.00000 40 -23.6935 2.00000 41 -23.6195 2.00000 42 -23.6186 2.00000 43 -23.5715 2.00000 44 -23.5710 2.00000 45 -23.5032 2.00000 46 -23.5024 2.00000 47 -23.4545 2.00000 48 -23.4541 2.00000 49 -23.4425 2.00000 50 -23.4407 2.00000 51 -23.4317 2.00000 52 -23.4264 2.00000 53 -23.4060 2.00000 54 -23.4025 2.00000 55 -23.3714 2.00000 56 -23.3712 2.00000 57 -23.3184 2.00000 58 -23.3184 2.00000 59 -23.2915 2.00000 60 -23.2909 2.00000 61 -23.2715 2.00000 62 -23.2713 2.00000 63 -23.2610 2.00000 64 -23.2596 2.00000 65 -23.2468 2.00000 66 -23.2467 2.00000 67 -23.1836 2.00000 68 -23.1827 2.00000 69 -23.1767 2.00000 70 -23.1758 2.00000 71 -23.1037 2.00000 72 -23.1036 2.00000 73 -23.0795 2.00000 74 -23.0794 2.00000 75 -23.0675 2.00000 76 -23.0672 2.00000 77 -23.0613 2.00000 78 -23.0612 2.00000 79 -23.0494 2.00000 80 -23.0490 2.00000 81 -23.0467 2.00000 82 -23.0460 2.00000 83 -23.0107 2.00000 84 -23.0103 2.00000 85 -22.9977 2.00000 86 -22.9975 2.00000 87 -22.9835 2.00000 88 -22.9831 2.00000 89 -22.9687 2.00000 90 -22.9686 2.00000 91 -22.9172 2.00000 92 -22.9170 2.00000 93 -22.8793 2.00000 94 -22.8793 2.00000 95 -22.8386 2.00000 96 -22.8385 2.00000 97 -22.8186 2.00000 98 -22.8186 2.00000 99 -22.8061 2.00000 100 -22.8058 2.00000 101 -22.7949 2.00000 102 -22.7946 2.00000 103 -22.7613 2.00000 104 -22.7613 2.00000 105 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1.93338 20.91488 -0.001330 -0.005956 0.005859 2.66162 7.80580 16.53477 -0.005264 -0.006920 -0.004763 5.05939 17.61109 8.86350 0.003822 0.012523 -0.004385 2.54026 5.53621 19.70614 0.005632 0.005927 0.001487 1.46579 8.10893 17.48862 0.019822 0.011368 0.011715 6.48351 17.29345 8.32405 -0.014731 0.003194 0.003023 1.37248 5.32811 20.68285 0.018291 0.020965 -0.000024 8.72997 0.46600 10.63800 -0.002530 0.007826 0.010142 7.50208 10.71530 13.40444 -0.002143 -0.015803 -0.006036 -0.86266 15.09836 11.24571 -0.034976 0.020168 -0.003747 7.16814 0.20720 10.65650 0.006257 0.011957 -0.006512 5.97413 10.86561 13.56174 -0.001872 0.011854 0.013167 -0.00787 14.34591 12.37444 -0.000643 0.006416 0.015702 1.05789 8.51038 11.79883 0.006941 -0.006792 -0.004826 6.70050 17.06878 13.83548 -0.001358 -0.014054 0.001432 0.56829 1.14588 21.16199 0.002346 -0.008961 0.007156 1.25980 8.36559 13.33686 0.000830 -0.008245 -0.000859 6.35644 16.96440 12.30700 -0.002298 -0.003021 0.005067 0.88573 2.56369 20.58606 0.010483 0.017651 -0.010424 2.23241 8.22171 9.08774 -0.013443 -0.008674 -0.008895 2.96768 7.17503 8.16691 -0.017287 -0.000300 -0.012373 0.60185 24.33950 11.61308 -0.005420 -0.002537 -0.010403 5.79015 14.26438 13.74164 0.006546 -0.004044 0.014901 0.28111 24.45485 13.13689 -0.003998 -0.007229 0.008308 6.27542 12.76323 13.78878 -0.007235 0.008474 -0.007023 5.03007 19.18476 18.42970 0.001025 -0.002691 0.004965 -0.03023 21.53931 19.65839 0.000254 -0.004227 0.012494 4.75215 20.75372 18.50416 0.000463 -0.000627 -0.004582 0.18543 19.92542 19.96233 0.016497 -0.007061 0.003595 5.95713 19.88196 11.25882 -0.002565 -0.006091 0.000892 1.85566 5.46406 14.10793 -0.004930 0.003398 -0.002018 6.03156 13.16467 20.47747 -0.009489 0.018141 0.004995 0.58390 14.95358 17.73171 0.007793 -0.004703 -0.013027 6.67226 21.17196 11.83976 -0.001388 0.001793 0.004230 1.06158 4.17309 13.63964 0.000265 -0.006054 0.001496 6.50263 14.66633 20.91488 -0.001330 -0.005956 0.005859 -0.22436 14.31654 16.51023 0.012903 0.008251 0.006134 1.60707 20.53875 16.53477 -0.005264 -0.006920 -0.004763 6.11395 4.87814 8.86350 0.003822 0.012523 -0.004385 1.48570 18.26916 19.70614 0.005632 0.005927 0.001487 4.80487 10.40133 18.28770 -0.009398 0.008530 -0.004189 0.41123 20.84189 17.48862 0.019822 0.011368 0.011715 7.53806 4.56049 8.32405 -0.014731 0.003194 0.003023 0.31792 18.06106 20.68285 0.018291 0.020965 -0.000024 6.26406 9.89061 18.46779 0.008013 0.003717 -0.004586 6.44752 23.44825 13.40444 -0.002143 -0.015803 -0.006036 0.19190 2.36541 11.24571 -0.034976 0.020168 -0.003747 -0.51353 11.62034 15.38979 0.006641 0.000117 -0.001596 4.91957 23.59857 13.56174 -0.001872 0.011854 0.013167 1.04669 1.61296 12.37444 -0.000643 0.006416 0.015702 0.62666 12.64722 15.03879 -0.005746 -0.003144 -0.007002 0.00333 21.24334 11.79883 0.006941 -0.006792 -0.004826 7.75506 4.33583 13.83548 -0.001358 -0.014054 0.001432 -0.48627 13.87883 21.16199 0.002346 -0.008961 0.007156 6.56311 14.58532 16.74967 0.000322 0.006319 0.001301 0.20524 21.09855 13.33686 0.000830 -0.008245 -0.000859 7.41100 4.23145 12.30700 -0.002298 -0.003021 0.005067 -0.16882 15.29664 20.58606 0.010483 0.017651 -0.010424 6.18184 13.07174 16.97931 0.002536 -0.004815 -0.002599 1.17785 20.95466 9.08774 -0.013443 -0.008674 -0.008895 5.04743 17.50963 16.88141 -0.005561 -0.004938 -0.001377 1.91312 19.90799 8.16691 -0.017287 -0.000300 -0.012373 3.60105 18.02101 17.24761 0.008931 -0.004143 -0.000570 6.84470 1.53142 13.74164 0.006546 -0.004044 0.014901 7.32998 0.03028 13.78878 -0.007235 0.008474 -0.007023 6.08463 6.45181 18.42970 0.001025 -0.002691 0.004965 1.02433 8.80635 19.65839 0.000254 -0.004227 0.012494 5.80671 8.02077 18.50416 0.000463 -0.000627 -0.004582 1.23999 7.19247 19.96233 0.016497 -0.007061 0.003595 1.63846 2.22063 17.73171 0.007793 -0.004703 -0.013027 0.83019 1.58359 16.51023 0.012903 0.008251 0.006134 3.75031 23.13429 18.28770 -0.009398 0.008530 -0.004189 5.20950 22.62357 18.46779 0.008013 0.003717 -0.004586 -1.56809 24.35329 15.38979 0.006641 0.000117 -0.001596 -0.42790 25.38017 15.03879 -0.005746 -0.003144 -0.007002 7.61767 1.85236 16.74967 0.000322 0.006319 0.001301 7.23640 0.33878 16.97931 0.002536 -0.004815 -0.002599 6.10198 4.77667 16.88141 -0.005561 -0.004938 -0.001377 4.65561 5.28806 17.24761 0.008931 -0.004143 -0.000570 8.92250 7.89308 9.18285 -0.001925 0.017471 -0.001197 4.73687 9.89888 10.31183 -0.000240 0.005819 0.004560 5.82260 6.65738 14.09028 0.001516 -0.000825 -0.005199 1.92561 18.96421 11.25166 0.004891 0.002427 -0.007528 5.73306 2.56652 18.89075 -0.002556 -0.002934 -0.001550 7.86794 20.62604 9.18285 -0.001925 0.017471 -0.001197 -0.81486 17.45766 16.66891 0.007717 -0.003946 -0.009781 3.68231 22.63183 10.31183 -0.000240 0.005819 0.004560 2.79114 15.67991 15.31844 -0.000113 0.004858 0.000064 4.76804 19.39033 14.09028 0.001516 -0.000825 -0.005199 2.98017 6.23125 11.25166 0.004891 0.002427 -0.007528 4.67850 15.29947 18.89075 -0.002556 -0.002934 -0.001550 1.79718 12.69660 18.99038 0.003493 -0.002067 -0.008821 0.23970 4.72471 16.66891 0.007717 -0.003946 -0.009781 3.84570 2.94695 15.31844 -0.000113 0.004858 0.000064 0.74262 25.42955 18.99038 0.003493 -0.002067 -0.008821 1.60800 9.77051 10.34217 0.004467 -0.002441 0.003097 7.71511 10.33930 11.23112 0.004380 -0.003353 0.001954 3.10375 5.99712 15.61815 -0.003018 0.003330 0.003706 4.69412 19.65395 9.65619 -0.005895 -0.006237 -0.003252 2.81141 3.60908 18.34972 0.009112 0.000699 0.003935 0.55344 22.50346 10.34217 0.004467 -0.002441 0.003097 5.96251 16.18704 15.51641 0.003967 -0.002878 0.000735 6.66055 23.07226 11.23112 0.004380 -0.003353 0.001954 -0.16453 14.90822 14.49166 -0.001931 0.007635 -0.002857 2.04919 18.73007 15.61815 -0.003018 0.003330 0.003706 5.74868 6.92100 9.65619 -0.005895 -0.006237 -0.003252 1.75685 16.34204 18.34972 0.009112 0.000699 0.003935 4.52468 12.01060 19.97255 0.006298 0.003018 -0.003417 7.01707 3.45408 15.51641 0.003967 -0.002878 0.000735 0.89003 2.17527 14.49166 -0.001931 0.007635 -0.002857 3.47012 24.74356 19.97255 0.006298 0.003018 -0.003417 ----------------------------------------------------------------------------------- total drift: 0.003158 0.037821 0.031050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7271726893 eV energy without entropy= -1371.7271726893 energy(sigma->0) = -1371.72717269 d Force = 0.9651324E-03[ 0.818E-03, 0.111E-02] d Energy = 0.1018750E-02-0.536E-04 d Force = 0.4954021E+01[ 0.495E+01, 0.495E+01] d Ewald = 0.4954020E+01 0.136E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001019 1 .order -0.000965 -0.001113 -0.000818 (g-gl).g = 0.651E-02 g.g = 0.666E-02 gl.gl = 0.113E-01 g(Force) = 0.666E-02 g(Stress)= 0.000E+00 ortho =-0.604E-03 gamma = 0.57608 trial = 0.17634 opt step = 0.33531 (harmonic = 0.66480) maximal distance =0.00332182 next E = -1371.727580 (d E = -0.00143) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.9001145E-03 (-0.1083809E-01) number of electron 1120.0000073 magnetization augmentation part 70.0739318 magnetization free energy = -0.135087254824E+04 energy without entropy= -0.135087254824E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2271166E-03 (-0.2592546E-03) number of electron 1120.0000073 magnetization augmentation part 70.0742490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0467 1.0467 free energy = -0.135087277535E+04 energy without entropy= -0.135087277535E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1532807E-04 (-0.6135714E-05) number of electron 1120.0000073 magnetization augmentation part 70.0740280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 1.0414 1.8424 free energy = -0.135087276003E+04 energy without entropy= -0.135087276003E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8046773E-06 (-0.4066958E-05) number of electron 1120.0000073 magnetization augmentation part 70.0740280 magnetization free energy = -0.135087276083E+04 energy without entropy= -0.135087276083E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4066 2 -42.7857 3 -43.4066 4 -42.8127 5 -42.9224 6 -42.9826 7 -42.7299 8 -42.7857 9 -42.6139 10 -42.8127 11 -42.9224 12 -43.0170 13 -42.9826 14 -42.7299 15 -42.6139 16 -43.0170 17 -98.0703 18 -98.8706 19 -98.7828 20 -98.1367 21 -98.0703 22 -98.6192 23 -98.8446 24 -98.8706 25 -98.7828 26 -98.1367 27 -98.9278 28 -98.6192 29 -98.8446 30 -98.5759 31 -98.9278 32 -98.5759 33 -77.6814 34 -77.8827 35 -77.8844 36 -77.2195 37 -78.8784 38 -77.6814 39 -78.1773 40 -78.4980 41 -78.3566 42 -78.5088 43 -77.6549 44 -78.3951 45 -78.4383 46 -77.4679 47 -78.5124 48 -78.0873 49 -77.9766 50 -77.8827 51 -78.3515 52 -78.4228 53 -77.8844 54 -78.2955 55 -78.6141 56 -78.4179 57 -78.3684 58 -77.8099 59 -77.2195 60 -77.9361 61 -78.1731 62 -78.6204 63 -78.6529 64 -78.9070 65 -78.6288 66 -78.6320 67 -78.4660 68 -78.0147 69 -78.8784 70 -78.8725 71 -79.2272 72 -78.6206 73 -78.7274 74 -78.8913 75 -78.1614 76 -78.1773 77 -78.4980 78 -78.1760 79 -78.3566 80 -78.5088 81 -77.6549 82 -78.5094 83 -78.3951 84 -78.4383 85 -77.4679 86 -78.4578 87 -78.5124 88 -78.0873 89 -77.9766 90 -78.5684 91 -78.3515 92 -78.4228 93 -78.1791 94 -78.2955 95 -78.6141 96 -78.3013 97 -78.4179 98 -78.3684 99 -77.8099 100 -78.4091 101 -77.9361 102 -78.1731 103 -77.9147 104 -78.6204 105 -78.8565 106 -78.4807 107 -78.6573 108 -78.6529 109 -78.9070 110 -78.6288 111 -78.7371 112 -78.6320 113 -78.4660 114 -78.0147 115 -78.9263 116 -78.8725 117 -79.2272 118 -79.1959 119 -78.6206 120 -78.7274 121 -78.8913 122 -78.6701 123 -78.1614 124 -78.6708 125 -78.1760 126 -78.5094 127 -78.4578 128 -78.5684 129 -78.1791 130 -78.3013 131 -78.4091 132 -77.9147 133 -78.8565 134 -78.4807 135 -78.6573 136 -78.7371 137 -78.9263 138 -79.1959 139 -78.6701 140 -78.6708 141 -42.6262 142 -42.1959 143 -41.8940 144 -42.3095 145 -41.9319 146 -42.1395 147 -41.4351 148 -41.6560 149 -42.4152 150 -42.4052 151 -41.9060 152 -41.9391 153 -41.7523 154 -42.4020 155 -41.8136 156 -41.1907 157 -42.6262 158 -42.1759 159 -42.4669 160 -42.1959 161 -42.1420 162 -42.5230 163 -41.6662 164 -42.1721 165 -42.8586 166 -42.1518 167 -42.1505 168 -41.8021 169 -41.6487 170 -42.2587 171 -41.8940 172 -42.6454 173 -42.3095 174 -42.3031 175 -41.4869 176 -42.7957 177 -42.1727 178 -40.9271 179 -41.9319 180 -42.1395 181 -41.4351 182 -41.7905 183 -41.6560 184 -42.4152 185 -42.4052 186 -42.3120 187 -41.9060 188 -41.9391 189 -41.7523 190 -42.1651 191 -42.4020 192 -41.8136 193 -41.1907 194 -42.3388 195 -42.1759 196 -42.4669 197 -42.6399 198 -42.1420 199 -42.5230 200 -42.7886 201 -41.6662 202 -42.1721 203 -42.8586 204 -42.1946 205 -42.1518 206 -42.1505 207 -41.8021 208 -41.9630 209 -41.6487 210 -42.2274 211 -42.2587 212 -42.2448 213 -42.6454 214 -42.3031 215 -41.4869 216 -42.7957 217 -42.1727 218 -40.9271 219 -41.7905 220 -42.3120 221 -42.1651 222 -42.3388 223 -42.6399 224 -42.7886 225 -42.1946 226 -41.9630 227 -42.2274 228 -42.2448 229 -39.3040 230 -38.5995 231 -38.8247 232 -38.7105 233 -38.7947 234 -39.3040 235 -39.0939 236 -38.5995 237 -38.8058 238 -38.8247 239 -38.7105 240 -38.7947 241 -38.7997 242 -39.0939 243 -38.8058 244 -38.7997 245 -96.5882 246 -96.4022 247 -97.0598 248 -96.7475 249 -96.7002 250 -96.5882 251 -97.4135 252 -96.4022 253 -97.2685 254 -97.0598 255 -96.7475 256 -96.7002 257 -96.1577 258 -97.4135 259 -97.2685 260 -96.1577 E-fermi : -3.3959 XC(G=0): -4.1858 alpha+bet : -3.4415 Fermi energy: -3.3958877490 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0072 2.00000 2 -32.0072 2.00000 3 -31.8121 2.00000 4 -31.8121 2.00000 5 -31.5535 2.00000 6 -31.5535 2.00000 7 -31.5413 2.00000 8 -31.5413 2.00000 9 -31.5330 2.00000 10 -31.5330 2.00000 11 -31.5205 2.00000 12 -31.5205 2.00000 13 -31.4340 2.00000 14 -31.4340 2.00000 15 -31.3213 2.00000 16 -31.3213 2.00000 17 -27.3293 2.00000 18 -27.3293 2.00000 19 -27.2733 2.00000 20 -27.2733 2.00000 21 -27.2488 2.00000 22 -27.2488 2.00000 23 -27.1306 2.00000 24 -27.1306 2.00000 25 -27.0160 2.00000 26 -27.0160 2.00000 27 -26.9501 2.00000 28 -26.9501 2.00000 29 -26.4961 2.00000 30 -26.4961 2.00000 31 -26.4109 2.00000 32 -26.4109 2.00000 33 -23.8771 2.00000 34 -23.8770 2.00000 35 -23.8630 2.00000 36 -23.8629 2.00000 37 -23.7362 2.00000 38 -23.7361 2.00000 39 -23.6940 2.00000 40 -23.6933 2.00000 41 -23.6188 2.00000 42 -23.6179 2.00000 43 -23.5710 2.00000 44 -23.5706 2.00000 45 -23.5023 2.00000 46 -23.5015 2.00000 47 -23.4538 2.00000 48 -23.4533 2.00000 49 -23.4423 2.00000 50 -23.4405 2.00000 51 -23.4313 2.00000 52 -23.4260 2.00000 53 -23.4057 2.00000 54 -23.4021 2.00000 55 -23.3714 2.00000 56 -23.3712 2.00000 57 -23.3180 2.00000 58 -23.3179 2.00000 59 -23.2913 2.00000 60 -23.2909 2.00000 61 -23.2706 2.00000 62 -23.2702 2.00000 63 -23.2599 2.00000 64 -23.2584 2.00000 65 -23.2471 2.00000 66 -23.2470 2.00000 67 -23.1831 2.00000 68 -23.1823 2.00000 69 -23.1757 2.00000 70 -23.1749 2.00000 71 -23.1032 2.00000 72 -23.1031 2.00000 73 -23.0792 2.00000 74 -23.0790 2.00000 75 -23.0667 2.00000 76 -23.0665 2.00000 77 -23.0599 2.00000 78 -23.0597 2.00000 79 -23.0483 2.00000 80 -23.0479 2.00000 81 -23.0458 2.00000 82 -23.0452 2.00000 83 -23.0110 2.00000 84 -23.0106 2.00000 85 -22.9992 2.00000 86 -22.9989 2.00000 87 -22.9830 2.00000 88 -22.9826 2.00000 89 -22.9688 2.00000 90 -22.9688 2.00000 91 -22.9174 2.00000 92 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-.147E-02 -.999E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.42778 15.11700 10.25501 0.024332 -0.032034 0.000932 -0.37579 6.29775 12.71146 0.009869 0.004544 0.004268 2.48234 2.38404 10.25501 0.024332 -0.032034 0.000932 1.49091 10.13207 15.95834 0.009261 -0.004580 -0.009351 5.95028 15.32403 9.82038 -0.006930 -0.003302 0.001964 8.38442 7.57166 18.87170 -0.015986 -0.010707 -0.024153 3.73572 12.76630 12.80702 -0.001472 0.005052 0.007830 -1.43035 19.03071 12.71146 0.009869 0.004544 0.004268 8.05526 13.97385 18.86079 -0.004573 0.009267 -0.000339 0.43636 22.86502 15.95834 0.009261 -0.004580 -0.009351 7.00484 2.59107 9.82038 -0.006930 -0.003302 0.001964 6.18600 10.21805 15.94813 0.001434 0.001081 -0.007886 7.32986 20.30461 18.87170 -0.015986 -0.010707 -0.024153 4.79028 0.03335 12.80702 -0.001472 0.005052 0.007830 9.10982 1.24089 18.86079 -0.004573 0.009267 -0.000339 5.13144 22.95101 15.94813 0.001434 0.001081 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-0.006843 -0.002163 0.80115 18.19682 14.10791 -0.006080 0.002895 -0.003472 7.08590 0.43180 20.47762 -0.005950 0.020549 0.004928 7.72668 8.43888 11.83988 -0.001711 -0.002836 0.004525 0.00709 16.90583 13.63974 -0.000374 -0.009743 0.002007 7.55777 1.93315 20.91554 -0.002765 -0.003321 0.006179 2.66129 7.80568 16.53459 -0.005117 -0.007550 -0.004216 5.05922 17.61092 8.86364 -0.004800 0.022609 0.000033 2.54033 5.53650 19.70605 0.010356 0.001660 -0.004176 1.46640 8.10952 17.48957 0.018861 0.009832 0.012249 6.48322 17.29366 8.32396 -0.025452 -0.002918 0.005746 1.37269 5.32816 20.68261 0.017820 0.019807 0.001028 8.72998 0.46705 10.63853 -0.005456 0.008675 0.009154 7.50194 10.71483 13.40459 -0.001336 -0.015310 -0.006466 -0.86333 15.09897 11.24574 -0.037014 0.023552 -0.003519 7.16826 0.20724 10.65592 0.005265 0.011131 -0.005428 5.97394 10.86553 13.56197 0.004093 0.013039 0.016559 -0.00851 14.34748 12.37526 -0.000960 0.006791 0.016293 1.05801 8.51016 11.79899 0.006749 -0.005635 -0.006804 6.70061 17.06821 13.83542 -0.002331 -0.016685 0.006869 0.56867 1.14616 21.16210 -0.000146 -0.010667 0.012045 1.25967 8.36517 13.33688 0.002137 -0.006168 0.002769 6.35626 16.96418 12.30695 0.000157 -0.001032 0.008654 0.88607 2.56396 20.58581 0.010425 0.014763 -0.009538 2.23208 8.22161 9.08736 -0.013014 -0.006249 -0.008171 2.96692 7.17514 8.16603 -0.015465 -0.000424 -0.013680 0.60193 24.33947 11.61272 -0.004510 0.001247 -0.004744 5.79024 14.26400 13.74229 0.006662 -0.003921 0.014609 0.28113 24.45466 13.13670 -0.001942 -0.005338 0.005014 6.27540 12.76300 13.78833 -0.000136 0.001870 -0.001411 5.03006 19.18469 18.42991 0.001387 -0.003775 0.003665 -0.03047 21.53958 19.65900 -0.001390 -0.007893 0.012529 4.75216 20.75362 18.50418 0.000836 -0.000933 -0.004743 0.18557 19.92544 19.96206 0.015867 -0.005749 0.004284 5.95727 19.88161 11.25896 -0.006059 -0.006843 -0.002163 1.85570 5.46386 14.10791 -0.006080 0.002895 -0.003472 6.03134 13.16475 20.47762 -0.005950 0.020549 0.004928 0.58431 14.95339 17.73171 0.008268 -0.001920 -0.011095 6.67212 21.17183 11.83988 -0.001711 -0.002836 0.004525 1.06165 4.17287 13.63974 -0.000374 -0.009743 0.002007 6.50322 14.66610 20.91554 -0.002765 -0.003321 0.006179 -0.22401 14.31659 16.51028 0.012820 0.007381 0.010068 1.60673 20.53864 16.53459 -0.005117 -0.007550 -0.004216 6.11377 4.87796 8.86364 -0.004800 0.022609 0.000033 1.48578 18.26945 19.70605 0.010356 0.001660 -0.004176 4.80470 10.40116 18.28783 -0.008949 0.009599 -0.004680 0.41184 20.84247 17.48957 0.018861 0.009832 0.012249 7.53778 4.56070 8.32396 -0.025452 -0.002918 0.005746 0.31813 18.06111 20.68261 0.017820 0.019807 0.001028 6.26400 9.89053 18.46795 0.007154 0.004741 -0.005368 6.44739 23.44779 13.40459 -0.001336 -0.015310 -0.006466 0.19123 2.36602 11.24574 -0.037014 0.023552 -0.003519 -0.51343 11.62056 15.38946 0.001317 -0.000106 0.000270 4.91938 23.59849 13.56197 0.004093 0.013039 0.016559 1.04605 1.61453 12.37526 -0.000960 0.006791 0.016293 0.62695 12.64697 15.03865 -0.003693 0.006348 -0.006974 0.00345 21.24311 11.79899 0.006749 -0.005635 -0.006804 7.75517 4.33525 13.83542 -0.002331 -0.016685 0.006869 -0.48589 13.87912 21.16210 -0.000146 -0.010667 0.012045 6.56300 14.58523 16.74985 0.002508 -0.000838 0.008817 0.20511 21.09813 13.33688 0.002137 -0.006168 0.002769 7.41082 4.23123 12.30695 0.000157 -0.001032 0.008654 -0.16849 15.29692 20.58581 0.010425 0.014763 -0.009538 6.18200 13.07170 16.97942 0.001222 -0.008203 -0.002343 1.17752 20.95456 9.08736 -0.013014 -0.006249 -0.008171 5.04745 17.50925 16.88137 -0.006797 -0.003308 0.001231 1.91236 19.90810 8.16603 -0.015465 -0.000424 -0.013680 3.60125 18.02080 17.24793 0.005939 -0.003662 -0.001604 6.84480 1.53105 13.74229 0.006662 -0.003921 0.014609 7.32996 0.03004 13.78833 -0.000136 0.001870 -0.001411 6.08462 6.45174 18.42991 0.001387 -0.003775 0.003665 1.02409 8.80663 19.65900 -0.001390 -0.007893 0.012529 5.80671 8.02067 18.50418 0.000836 -0.000933 -0.004743 1.24013 7.19248 19.96206 0.015867 -0.005749 0.004284 1.63887 2.22043 17.73171 0.008268 -0.001920 -0.011095 0.83055 1.58363 16.51028 0.012820 0.007381 0.010068 3.75014 23.13412 18.28783 -0.008949 0.009599 -0.004680 5.20945 22.62349 18.46795 0.007154 0.004741 -0.005368 -1.56798 24.35352 15.38946 0.001317 -0.000106 0.000270 -0.42761 25.37992 15.03865 -0.003693 0.006348 -0.006974 7.61756 1.85228 16.74985 0.002508 -0.000838 0.008817 7.23656 0.33874 16.97942 0.001222 -0.008203 -0.002343 6.10201 4.77630 16.88137 -0.006797 -0.003308 0.001231 4.65581 5.28785 17.24793 0.005939 -0.003662 -0.001604 8.92187 7.89343 9.18299 -0.001500 0.017049 -0.001492 4.73680 9.89890 10.31194 -0.000216 0.005190 0.004600 5.82262 6.65731 14.09042 0.001467 -0.000783 -0.005308 1.92559 18.96443 11.25145 0.004909 0.002245 -0.007991 5.73308 2.56635 18.89090 -0.002178 -0.002699 -0.001461 7.86731 20.62638 9.18299 -0.001500 0.017049 -0.001492 -0.81486 17.45768 16.66869 0.007881 -0.004035 -0.009516 3.68224 22.63186 10.31194 -0.000216 0.005190 0.004600 2.79111 15.67990 15.31834 0.000078 0.005118 0.000332 4.76806 19.39026 14.09042 0.001467 -0.000783 -0.005308 2.98015 6.23147 11.25145 0.004909 0.002245 -0.007991 4.67852 15.29931 18.89090 -0.002178 -0.002699 -0.001461 1.79741 12.69630 18.99011 0.003258 -0.001265 -0.007814 0.23970 4.72472 16.66869 0.007881 -0.004035 -0.009516 3.84567 2.94695 15.31834 0.000078 0.005118 0.000332 0.74285 25.42925 18.99011 0.003258 -0.001265 -0.007814 1.60795 9.77018 10.34246 0.004845 -0.001585 0.001865 7.71496 10.33900 11.23118 0.004488 -0.003505 0.002471 3.10379 5.99716 15.61812 -0.003573 0.003104 0.003261 4.69411 19.65391 9.65636 -0.005874 -0.005797 -0.003474 2.81154 3.60921 18.34968 0.009409 0.000909 0.003757 0.55339 22.50314 10.34246 0.004845 -0.001585 0.001865 5.96258 16.18668 15.51635 0.003203 -0.003106 0.001934 6.66040 23.07196 11.23118 0.004488 -0.003505 0.002471 -0.16448 14.90830 14.49155 -0.002006 0.007226 -0.000897 2.04923 18.73011 15.61812 -0.003573 0.003104 0.003261 5.74867 6.92096 9.65636 -0.005874 -0.005797 -0.003474 1.75698 16.34216 18.34968 0.009409 0.000909 0.003757 4.52488 12.01065 19.97267 0.005949 0.002804 -0.003086 7.01714 3.45373 15.51635 0.003203 -0.003106 0.001934 0.89008 2.17534 14.49155 -0.002006 0.007226 -0.000897 3.47032 24.74361 19.97267 0.005949 0.002804 -0.003086 ----------------------------------------------------------------------------------- total drift: 0.002589 0.033535 0.032714 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7278571374 eV energy without entropy= -1371.7278571374 energy(sigma->0) = -1371.72785714 d Force = 0.6306604E-03[ 0.524E-03, 0.737E-03] d Energy = 0.6844481E-03-0.538E-04 d Force = 0.4467565E+01[ 0.447E+01, 0.447E+01] d Ewald = 0.4467563E+01 0.216E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7301423E-03 (-0.4326469E-01) number of electron 1120.0000072 magnetization augmentation part 70.0738559 magnetization free energy = -0.135087349017E+04 energy without entropy= -0.135087349017E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.9029163E-03 (-0.1027143E-02) number of electron 1120.0000072 magnetization augmentation part 70.0744797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0345 1.0345 free energy = -0.135087439308E+04 energy without entropy= -0.135087439308E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6542985E-04 (-0.2439338E-04) number of electron 1120.0000072 magnetization augmentation part 70.0740145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 1.0515 1.8261 free energy = -0.135087432765E+04 energy without entropy= -0.135087432765E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5299458E-05 (-0.1635539E-04) number of electron 1120.0000072 magnetization augmentation part 70.0738336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 2.2079 0.9776 0.9776 free energy = -0.135087432236E+04 energy without entropy= -0.135087432236E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.3542664E-06 (-0.2348047E-05) number of electron 1120.0000072 magnetization augmentation part 70.0738336 magnetization free energy = -0.135087432200E+04 energy without entropy= -0.135087432200E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4041 2 -42.7864 3 -43.4041 4 -42.8103 5 -42.9195 6 -42.9815 7 -42.7302 8 -42.7864 9 -42.6118 10 -42.8103 11 -42.9195 12 -43.0169 13 -42.9815 14 -42.7302 15 -42.6118 16 -43.0169 17 -98.0743 18 -98.8680 19 -98.7817 20 -98.1364 21 -98.0743 22 -98.6186 23 -98.8429 24 -98.8680 25 -98.7817 26 -98.1364 27 -98.9275 28 -98.6186 29 -98.8429 30 -98.5732 31 -98.9275 32 -98.5732 33 -77.6825 34 -77.8823 35 -77.8848 36 -77.2300 37 -78.8773 38 -77.6825 39 -78.1753 40 -78.4935 41 -78.3535 42 -78.5041 43 -77.6568 44 -78.3943 45 -78.4393 46 -77.4644 47 -78.5070 48 -78.0869 49 -77.9798 50 -77.8823 51 -78.3520 52 -78.4239 53 -77.8848 54 -78.2923 55 -78.6093 56 -78.4174 57 -78.3690 58 -77.8058 59 -77.2300 60 -77.9375 61 -78.1748 62 -78.6172 63 -78.6523 64 -78.9061 65 -78.6268 66 -78.6304 67 -78.4667 68 -78.0157 69 -78.8773 70 -78.8722 71 -79.2213 72 -78.6209 73 -78.7263 74 -78.8893 75 -78.1621 76 -78.1753 77 -78.4935 78 -78.1709 79 -78.3535 80 -78.5041 81 -77.6568 82 -78.5104 83 -78.3943 84 -78.4393 85 -77.4644 86 -78.4562 87 -78.5070 88 -78.0869 89 -77.9798 90 -78.5673 91 -78.3520 92 -78.4239 93 -78.1782 94 -78.2923 95 -78.6093 96 -78.3000 97 -78.4174 98 -78.3690 99 -77.8058 100 -78.4089 101 -77.9375 102 -78.1748 103 -77.9135 104 -78.6172 105 -78.8564 106 -78.4809 107 -78.6598 108 -78.6523 109 -78.9061 110 -78.6268 111 -78.7367 112 -78.6304 113 -78.4667 114 -78.0157 115 -78.9260 116 -78.8722 117 -79.2213 118 -79.1960 119 -78.6209 120 -78.7263 121 -78.8893 122 -78.6694 123 -78.1621 124 -78.6704 125 -78.1709 126 -78.5104 127 -78.4562 128 -78.5673 129 -78.1782 130 -78.3000 131 -78.4089 132 -77.9135 133 -78.8564 134 -78.4809 135 -78.6598 136 -78.7367 137 -78.9260 138 -79.1960 139 -78.6694 140 -78.6704 141 -42.6239 142 -42.1960 143 -41.8884 144 -42.3049 145 -41.9341 146 -42.1375 147 -41.4306 148 -41.6523 149 -42.4160 150 -42.4053 151 -41.9040 152 -41.9467 153 -41.7570 154 -42.4012 155 -41.8067 156 -41.1921 157 -42.6239 158 -42.1761 159 -42.4636 160 -42.1960 161 -42.1374 162 -42.5178 163 -41.6671 164 -42.1751 165 -42.8601 166 -42.1537 167 -42.1453 168 -41.7996 169 -41.6511 170 -42.2605 171 -41.8884 172 -42.6446 173 -42.3049 174 -42.3084 175 -41.4876 176 -42.7961 177 -42.1734 178 -40.9285 179 -41.9341 180 -42.1375 181 -41.4306 182 -41.7917 183 -41.6523 184 -42.4160 185 -42.4053 186 -42.3099 187 -41.9040 188 -41.9467 189 -41.7570 190 -42.1655 191 -42.4012 192 -41.8067 193 -41.1921 194 -42.3386 195 -42.1761 196 -42.4636 197 -42.6436 198 -42.1374 199 -42.5178 200 -42.7939 201 -41.6671 202 -42.1751 203 -42.8601 204 -42.1877 205 -42.1537 206 -42.1453 207 -41.7996 208 -41.9646 209 -41.6511 210 -42.2253 211 -42.2605 212 -42.2463 213 -42.6446 214 -42.3084 215 -41.4876 216 -42.7961 217 -42.1734 218 -40.9285 219 -41.7917 220 -42.3099 221 -42.1655 222 -42.3386 223 -42.6436 224 -42.7939 225 -42.1877 226 -41.9646 227 -42.2253 228 -42.2463 229 -39.3042 230 -38.6001 231 -38.8244 232 -38.7102 233 -38.7937 234 -39.3042 235 -39.0925 236 -38.6001 237 -38.8060 238 -38.8244 239 -38.7102 240 -38.7937 241 -38.7989 242 -39.0925 243 -38.8060 244 -38.7989 245 -96.5889 246 -96.4024 247 -97.0586 248 -96.7462 249 -96.6989 250 -96.5889 251 -97.4141 252 -96.4024 253 -97.2687 254 -97.0586 255 -96.7462 256 -96.6989 257 -96.1580 258 -97.4141 259 -97.2687 260 -96.1580 E-fermi : -3.3969 XC(G=0): -4.1866 alpha+bet : -3.4415 Fermi energy: -3.3969264126 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0074 2.00000 2 -32.0074 2.00000 3 -31.8106 2.00000 4 -31.8106 2.00000 5 -31.5532 2.00000 6 -31.5532 2.00000 7 -31.5415 2.00000 8 -31.5415 2.00000 9 -31.5322 2.00000 10 -31.5322 2.00000 11 -31.5195 2.00000 12 -31.5195 2.00000 13 -31.4336 2.00000 14 -31.4336 2.00000 15 -31.3220 2.00000 16 -31.3220 2.00000 17 -27.3283 2.00000 18 -27.3283 2.00000 19 -27.2718 2.00000 20 -27.2718 2.00000 21 -27.2483 2.00000 22 -27.2483 2.00000 23 -27.1304 2.00000 24 -27.1304 2.00000 25 -27.0162 2.00000 26 -27.0162 2.00000 27 -26.9499 2.00000 28 -26.9499 2.00000 29 -26.4929 2.00000 30 -26.4929 2.00000 31 -26.4067 2.00000 32 -26.4067 2.00000 33 -23.8784 2.00000 34 -23.8784 2.00000 35 -23.8598 2.00000 36 -23.8597 2.00000 37 -23.7361 2.00000 38 -23.7361 2.00000 39 -23.6932 2.00000 40 -23.6924 2.00000 41 -23.6173 2.00000 42 -23.6164 2.00000 43 -23.5703 2.00000 44 -23.5698 2.00000 45 -23.5007 2.00000 46 -23.4999 2.00000 47 -23.4523 2.00000 48 -23.4519 2.00000 49 -23.4419 2.00000 50 -23.4401 2.00000 51 -23.4304 2.00000 52 -23.4251 2.00000 53 -23.4050 2.00000 54 -23.4013 2.00000 55 -23.3715 2.00000 56 -23.3713 2.00000 57 -23.3171 2.00000 58 -23.3171 2.00000 59 -23.2914 2.00000 60 -23.2911 2.00000 61 -23.2692 2.00000 62 -23.2687 2.00000 63 -23.2569 2.00000 64 -23.2554 2.00000 65 -23.2477 2.00000 66 -23.2477 2.00000 67 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0.007043 0.013513 6.48265 17.29407 8.32379 -0.046478 -0.014963 0.011249 1.37310 5.32825 20.68215 0.016896 0.017433 0.003176 8.73000 0.46914 10.63961 -0.011232 0.010323 0.007084 7.50167 10.71390 13.40489 0.000056 -0.014396 -0.007037 -0.86468 15.10019 11.24579 -0.040799 0.029963 -0.003039 7.16848 0.20732 10.65477 0.003168 0.009545 -0.003167 5.97358 10.86537 13.56245 0.015694 0.015481 0.023274 -0.00978 14.35063 12.37690 -0.001977 0.007463 0.017097 1.05825 8.50970 11.79930 0.006376 -0.003532 -0.010714 6.70083 17.06706 13.83529 -0.004222 -0.021898 0.017763 0.56943 1.14673 21.16233 -0.004775 -0.013970 0.021926 1.25941 8.36433 13.33692 0.004612 -0.002324 0.010066 6.35590 16.96375 12.30684 0.005200 0.002895 0.015898 0.88675 2.56451 20.58533 0.010434 0.008594 -0.007841 2.23141 8.22141 9.08658 -0.012226 -0.001491 -0.006732 2.96541 7.17537 8.16425 -0.011481 -0.000745 -0.016214 0.60210 24.33940 11.61200 -0.002666 0.008763 0.006657 5.79042 14.26325 13.74360 0.007064 -0.003963 0.013872 0.28118 24.45428 13.13633 0.002178 -0.001620 -0.001522 6.27535 12.76253 13.78744 0.014121 -0.011403 0.009811 5.03004 19.18455 18.43033 0.002170 -0.005937 0.001227 -0.03094 21.54013 19.66024 -0.004613 -0.015341 0.012558 4.75216 20.75343 18.50424 0.001595 -0.001577 -0.005037 0.18584 19.92547 19.96153 0.014421 -0.002871 0.005453 5.95754 19.88091 11.25922 -0.013015 -0.008483 -0.008109 1.85579 5.46347 14.10786 -0.008369 0.001812 -0.006310 6.03091 13.16490 20.47792 0.001137 0.025195 0.004721 0.58512 14.95300 17.73170 0.009474 0.003564 -0.007260 6.67183 21.17157 11.84012 -0.002485 -0.012206 0.005239 1.06179 4.17243 13.63993 -0.001620 -0.017271 0.003004 6.50439 14.66564 20.91687 -0.005639 0.001816 0.006690 -0.22330 14.31668 16.51038 0.012604 0.005532 0.018141 1.60605 20.53841 16.53425 -0.004724 -0.008776 -0.002978 6.11343 4.87762 8.86392 -0.022149 0.042752 0.008835 1.48593 18.27003 19.70587 0.019732 -0.006916 -0.015267 4.80435 10.40083 18.28808 -0.007953 0.011652 -0.005619 0.41306 20.84363 17.49147 0.017214 0.007043 0.013513 7.53721 4.56111 8.32379 -0.046478 -0.014963 0.011249 0.31854 18.06120 20.68215 0.016896 0.017433 0.003176 6.26390 9.89037 18.46827 0.005422 0.006828 -0.007005 6.44711 23.44686 13.40489 0.000056 -0.014396 -0.007037 0.18988 2.36724 11.24579 -0.040799 0.029963 -0.003039 -0.51322 11.62102 15.38880 -0.009482 -0.000749 0.004315 4.91902 23.59832 13.56245 0.015694 0.015481 0.023274 1.04478 1.61768 12.37690 -0.001977 0.007463 0.017097 0.62754 12.64647 15.03835 0.000553 0.025178 -0.006837 0.00369 21.24266 11.79930 0.006376 -0.003532 -0.010714 7.75539 4.33411 13.83529 -0.004222 -0.021898 0.017763 -0.48513 13.87969 21.16233 -0.004775 -0.013970 0.021926 6.56278 14.58506 16.75023 0.006951 -0.015075 0.023763 0.20485 21.09729 13.33692 0.004612 -0.002324 0.010066 7.41046 4.23079 12.30684 0.005200 0.002895 0.015898 -0.16781 15.29746 20.58533 0.010434 0.008594 -0.007841 6.18231 13.07161 16.97965 -0.001445 -0.015186 -0.001944 1.17686 20.95437 9.08658 -0.012226 -0.001491 -0.006732 5.04749 17.50850 16.88128 -0.008985 -0.000045 0.006328 1.91085 19.90832 8.16425 -0.011481 -0.000745 -0.016214 3.60165 18.02037 17.24856 -0.000007 -0.002635 -0.003602 6.84498 1.53030 13.74360 0.007064 -0.003963 0.013872 7.32991 0.02958 13.78744 0.014121 -0.011403 0.009811 6.08460 6.45160 18.43033 0.002170 -0.005937 0.001227 1.02362 8.80717 19.66024 -0.004613 -0.015341 0.012558 5.80672 8.02048 18.50424 0.001595 -0.001577 -0.005037 1.24040 7.19251 19.96153 0.014421 -0.002871 0.005453 1.63968 2.22005 17.73170 0.009474 0.003564 -0.007260 0.83126 1.58373 16.51038 0.012604 0.005532 0.018141 3.74979 23.13378 18.28808 -0.007953 0.011652 -0.005619 5.20934 22.62332 18.46827 0.005422 0.006828 -0.007005 -1.56778 24.35397 15.38880 -0.009482 -0.000749 0.004315 -0.42702 25.37942 15.03835 0.000553 0.025178 -0.006837 7.61734 1.85211 16.75023 0.006951 -0.015075 0.023763 7.23687 0.33865 16.97965 -0.001445 -0.015186 -0.001944 6.10205 4.77555 16.88128 -0.008985 -0.000045 0.006328 4.65621 5.28742 17.24856 -0.000007 -0.002635 -0.003602 8.92062 7.89411 9.18328 -0.000036 0.016557 -0.000979 4.73666 9.89895 10.31216 0.000228 0.004058 0.005010 5.82267 6.65716 14.09069 0.001491 -0.001112 -0.005549 1.92554 18.96487 11.25105 0.005253 0.001727 -0.007928 5.73312 2.56602 18.89120 -0.000933 -0.002142 -0.000860 7.86606 20.62707 9.18328 -0.000036 0.016557 -0.000979 -0.81487 17.45770 16.66823 0.007577 -0.004037 -0.008930 3.68211 22.63191 10.31216 0.000228 0.004058 0.005010 2.79106 15.67989 15.31815 -0.000007 0.005250 0.000901 4.76811 19.39012 14.09069 0.001491 -0.001112 -0.005549 2.98010 6.23192 11.25105 0.005253 0.001727 -0.007928 4.67856 15.29898 18.89120 -0.000933 -0.002142 -0.000860 1.79786 12.69569 18.98955 0.002411 -0.000605 -0.007438 0.23969 4.72475 16.66823 0.007577 -0.004037 -0.008930 3.84562 2.94694 15.31815 -0.000007 0.005250 0.000901 0.74330 25.42865 18.98955 0.002411 -0.000605 -0.007438 1.60784 9.76954 10.34304 0.004614 -0.001471 0.001008 7.71466 10.33840 11.23130 0.004156 -0.004719 0.002472 3.10386 5.99724 15.61807 -0.004318 0.002672 0.002201 4.69410 19.65383 9.65671 -0.005812 -0.005520 -0.003445 2.81181 3.60945 18.34961 0.010254 0.001031 0.002960 0.55328 22.50250 10.34304 0.004614 -0.001471 0.001008 5.96273 16.18597 15.51622 0.001371 -0.005264 0.004258 6.66010 23.07136 11.23130 0.004156 -0.004719 0.002472 -0.16439 14.90845 14.49135 -0.002089 0.006387 0.003061 2.04930 18.73019 15.61807 -0.004318 0.002672 0.002201 5.74866 6.92087 9.65671 -0.005812 -0.005520 -0.003445 1.75725 16.34241 18.34961 0.010254 0.001031 0.002960 4.52528 12.01076 19.97291 0.005698 0.003357 -0.002726 7.01729 3.45301 15.51622 0.001371 -0.005264 0.004258 0.89017 2.17549 14.49135 -0.002089 0.006387 0.003061 3.47072 24.74372 19.97291 0.005698 0.003357 -0.002726 ----------------------------------------------------------------------------------- total drift: 0.000848 0.044065 0.027554 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7285624625 eV energy without entropy= -1371.7285624625 energy(sigma->0) = -1371.72856246 d Force = 0.6601225E-03[ 0.272E-03, 0.105E-02] d Energy = 0.7053250E-03-0.452E-04 d Force = 0.8939280E+01[ 0.894E+01, 0.894E+01] d Ewald = 0.8939281E+01-0.107E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2148160E-02 (-0.2416329E-01) number of electron 1120.0000070 magnetization augmentation part 70.0727082 magnetization free energy = -0.135087647052E+04 energy without entropy= -0.135087647052E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4896660E-03 (-0.5901253E-03) number of electron 1120.0000070 magnetization augmentation part 70.0731036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9375 0.9375 free energy = -0.135087696018E+04 energy without entropy= -0.135087696018E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3034006E-04 (-0.1564406E-04) number of electron 1120.0000070 magnetization augmentation part 70.0728771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2515 1.0497 1.4533 free energy = -0.135087692984E+04 energy without entropy= -0.135087692984E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2532615E-05 (-0.9843051E-05) number of electron 1120.0000070 magnetization augmentation part 70.0728771 magnetization free energy = -0.135087692731E+04 energy without entropy= -0.135087692731E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4042 2 -42.7862 3 -43.4042 4 -42.8105 5 -42.9196 6 -42.9790 7 -42.7302 8 -42.7862 9 -42.6120 10 -42.8105 11 -42.9196 12 -43.0165 13 -42.9790 14 -42.7302 15 -42.6120 16 -43.0165 17 -98.0751 18 -98.8672 19 -98.7804 20 -98.1359 21 -98.0751 22 -98.6181 23 -98.8424 24 -98.8672 25 -98.7804 26 -98.1359 27 -98.9271 28 -98.6181 29 -98.8424 30 -98.5737 31 -98.9271 32 -98.5737 33 -77.6819 34 -77.8819 35 -77.8909 36 -77.2286 37 -78.8762 38 -77.6819 39 -78.1751 40 -78.4945 41 -78.3530 42 -78.5076 43 -77.6561 44 -78.3922 45 -78.4343 46 -77.4654 47 -78.5070 48 -78.0835 49 -77.9740 50 -77.8819 51 -78.3510 52 -78.4225 53 -77.8909 54 -78.2926 55 -78.6090 56 -78.4166 57 -78.3680 58 -77.8088 59 -77.2286 60 -77.9362 61 -78.1729 62 -78.6165 63 -78.6512 64 -78.9057 65 -78.6270 66 -78.6300 67 -78.4681 68 -78.0167 69 -78.8762 70 -78.8726 71 -79.2185 72 -78.6199 73 -78.7262 74 -78.8885 75 -78.1613 76 -78.1751 77 -78.4945 78 -78.1715 79 -78.3530 80 -78.5076 81 -77.6561 82 -78.5105 83 -78.3922 84 -78.4343 85 -77.4654 86 -78.4581 87 -78.5070 88 -78.0835 89 -77.9740 90 -78.5641 91 -78.3510 92 -78.4225 93 -78.1787 94 -78.2926 95 -78.6090 96 -78.3011 97 -78.4166 98 -78.3680 99 -77.8088 100 -78.4083 101 -77.9362 102 -78.1729 103 -77.9132 104 -78.6165 105 -78.8559 106 -78.4802 107 -78.6595 108 -78.6512 109 -78.9057 110 -78.6270 111 -78.7379 112 -78.6300 113 -78.4681 114 -78.0167 115 -78.9251 116 -78.8726 117 -79.2185 118 -79.1961 119 -78.6199 120 -78.7262 121 -78.8885 122 -78.6702 123 -78.1613 124 -78.6707 125 -78.1715 126 -78.5105 127 -78.4581 128 -78.5641 129 -78.1787 130 -78.3011 131 -78.4083 132 -77.9132 133 -78.8559 134 -78.4802 135 -78.6595 136 -78.7379 137 -78.9251 138 -79.1961 139 -78.6702 140 -78.6707 141 -42.6260 142 -42.1947 143 -41.8893 144 -42.3033 145 -41.9319 146 -42.1391 147 -41.4314 148 -41.6523 149 -42.4132 150 -42.4029 151 -41.9026 152 -41.9394 153 -41.7547 154 -42.4021 155 -41.8144 156 -41.1992 157 -42.6260 158 -42.1750 159 -42.4557 160 -42.1947 161 -42.1398 162 -42.5117 163 -41.6659 164 -42.1703 165 -42.8564 166 -42.1527 167 -42.1489 168 -41.7986 169 -41.6525 170 -42.2603 171 -41.8893 172 -42.6435 173 -42.3033 174 -42.3060 175 -41.4868 176 -42.7979 177 -42.1735 178 -40.9271 179 -41.9319 180 -42.1391 181 -41.4314 182 -41.7916 183 -41.6523 184 -42.4132 185 -42.4029 186 -42.3137 187 -41.9026 188 -41.9394 189 -41.7547 190 -42.1629 191 -42.4021 192 -41.8144 193 -41.1992 194 -42.3381 195 -42.1750 196 -42.4557 197 -42.6448 198 -42.1398 199 -42.5117 200 -42.7916 201 -41.6659 202 -42.1703 203 -42.8564 204 -42.1920 205 -42.1527 206 -42.1489 207 -41.7986 208 -41.9626 209 -41.6525 210 -42.2272 211 -42.2603 212 -42.2454 213 -42.6435 214 -42.3060 215 -41.4868 216 -42.7979 217 -42.1735 218 -40.9271 219 -41.7916 220 -42.3137 221 -42.1629 222 -42.3381 223 -42.6448 224 -42.7916 225 -42.1920 226 -41.9626 227 -42.2272 228 -42.2454 229 -39.3038 230 -38.5998 231 -38.8237 232 -38.7093 233 -38.7938 234 -39.3038 235 -39.0925 236 -38.5998 237 -38.8061 238 -38.8237 239 -38.7093 240 -38.7938 241 -38.7989 242 -39.0925 243 -38.8061 244 -38.7989 245 -96.5889 246 -96.4020 247 -97.0581 248 -96.7471 249 -96.6996 250 -96.5889 251 -97.4145 252 -96.4020 253 -97.2703 254 -97.0581 255 -96.7471 256 -96.6996 257 -96.1581 258 -97.4145 259 -97.2703 260 -96.1581 E-fermi : -3.4002 XC(G=0): -4.1887 alpha+bet : -3.4415 Fermi energy: -3.4001938905 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0070 2.00000 2 -32.0070 2.00000 3 -31.8106 2.00000 4 -31.8106 2.00000 5 -31.5525 2.00000 6 -31.5525 2.00000 7 -31.5416 2.00000 8 -31.5416 2.00000 9 -31.5322 2.00000 10 -31.5322 2.00000 11 -31.5195 2.00000 12 -31.5195 2.00000 13 -31.4327 2.00000 14 -31.4327 2.00000 15 -31.3216 2.00000 16 -31.3216 2.00000 17 -27.3276 2.00000 18 -27.3276 2.00000 19 -27.2705 2.00000 20 -27.2705 2.00000 21 -27.2476 2.00000 22 -27.2476 2.00000 23 -27.1276 2.00000 24 -27.1276 2.00000 25 -27.0161 2.00000 26 -27.0161 2.00000 27 -26.9495 2.00000 28 -26.9495 2.00000 29 -26.4917 2.00000 30 -26.4916 2.00000 31 -26.4070 2.00000 32 -26.4070 2.00000 33 -23.8774 2.00000 34 -23.8774 2.00000 35 -23.8549 2.00000 36 -23.8548 2.00000 37 -23.7362 2.00000 38 -23.7362 2.00000 39 -23.6916 2.00000 40 -23.6909 2.00000 41 -23.6150 2.00000 42 -23.6142 2.00000 43 -23.5696 2.00000 44 -23.5691 2.00000 45 -23.5004 2.00000 46 -23.4996 2.00000 47 -23.4518 2.00000 48 -23.4513 2.00000 49 -23.4422 2.00000 50 -23.4404 2.00000 51 -23.4310 2.00000 52 -23.4258 2.00000 53 -23.4051 2.00000 54 -23.4015 2.00000 55 -23.3712 2.00000 56 -23.3711 2.00000 57 -23.3186 2.00000 58 -23.3185 2.00000 59 -23.2904 2.00000 60 -23.2901 2.00000 61 -23.2688 2.00000 62 -23.2683 2.00000 63 -23.2562 2.00000 64 -23.2548 2.00000 65 -23.2473 2.00000 66 -23.2472 2.00000 67 -23.1812 2.00000 68 -23.1804 2.00000 69 -23.1731 2.00000 70 -23.1724 2.00000 71 -23.1018 2.00000 72 -23.1016 2.00000 73 -23.0791 2.00000 74 -23.0790 2.00000 75 -23.0644 2.00000 76 -23.0641 2.00000 77 -23.0567 2.00000 78 -23.0564 2.00000 79 -23.0448 2.00000 80 -23.0443 2.00000 81 -23.0429 2.00000 82 -23.0423 2.00000 83 -23.0102 2.00000 84 -23.0098 2.00000 85 -22.9997 2.00000 86 -22.9994 2.00000 87 -22.9812 2.00000 88 -22.9807 2.00000 89 -22.9666 2.00000 90 -22.9666 2.00000 91 -22.9171 2.00000 92 -22.9169 2.00000 93 -22.8746 2.00000 94 -22.8746 2.00000 95 -22.8359 2.00000 96 -22.8357 2.00000 97 -22.8203 2.00000 98 -22.8203 2.00000 99 -22.8043 2.00000 100 -22.8039 2.00000 101 -22.7939 2.00000 102 -22.7935 2.00000 103 -22.7579 2.00000 104 -22.7579 2.00000 105 -22.7331 2.00000 106 -22.7330 2.00000 107 -22.7117 2.00000 108 -22.7116 2.00000 109 -22.6527 2.00000 110 -22.6527 2.00000 111 -22.6048 2.00000 112 -22.6046 2.00000 113 -22.4187 2.00000 114 -22.4186 2.00000 115 -22.3235 2.00000 116 -22.3235 2.00000 117 -22.2509 2.00000 118 -22.2509 2.00000 119 -22.1896 2.00000 120 -22.1896 2.00000 121 -22.1522 2.00000 122 -22.1522 2.00000 123 -22.1361 2.00000 124 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0.006382 0.010565 7.50147 10.71308 13.40502 -0.003334 -0.012164 -0.004763 -0.86610 15.10140 11.24579 -0.023384 0.019699 -0.000505 7.16868 0.20749 10.65391 0.003512 0.009770 -0.003568 5.97349 10.86543 13.56305 0.008968 0.014289 0.017462 -0.01071 14.35297 12.37827 -0.003016 0.008825 0.008327 1.05849 8.50934 11.79940 0.005561 -0.004338 -0.010367 6.70095 17.06600 13.83540 -0.001738 -0.014912 0.004586 0.56991 1.14698 21.16274 0.000539 -0.006189 0.012186 1.25928 8.36371 13.33706 0.003105 -0.004045 0.007198 6.35571 16.96347 12.30694 -0.001908 -0.003716 0.007158 0.88735 2.56500 20.58489 0.009505 0.006110 -0.005124 2.23080 8.22126 9.08595 -0.010823 0.003652 -0.005300 2.96420 7.17552 8.16281 -0.011592 -0.000052 -0.015809 0.60219 24.33945 11.61156 -0.003623 0.005119 0.004412 5.79063 14.26268 13.74469 0.005763 -0.003148 0.012444 0.28125 24.45400 13.13605 0.003374 -0.000750 -0.004948 6.27548 12.76207 13.78691 0.010304 -0.007476 0.005030 5.03005 19.18438 18.43064 0.004165 -0.003897 0.001088 -0.03132 21.54034 19.66126 -0.002380 -0.010971 0.012953 4.75218 20.75327 18.50422 0.001053 -0.000421 -0.005755 0.18620 19.92546 19.96121 0.010817 -0.000226 0.005616 5.95758 19.88032 11.25932 -0.009533 -0.005167 -0.003972 1.85576 5.46320 14.10775 -0.004250 0.003840 -0.002536 6.03061 13.16530 20.47819 0.000593 0.020755 0.003372 0.58580 14.95277 17.73161 0.006262 0.001850 -0.005430 6.67160 21.17125 11.84035 -0.002257 -0.009415 0.004536 1.06188 4.17193 13.64011 0.000045 -0.009229 0.001041 6.50517 14.66534 20.91790 -0.001932 -0.006540 0.000666 -0.22264 14.31681 16.51065 0.008619 0.005054 0.009275 1.60551 20.53814 16.53397 -0.005065 -0.007873 -0.001192 6.11294 4.87786 8.86423 -0.007081 0.021119 -0.001046 1.48626 18.27036 19.70556 0.012868 -0.001633 -0.005122 4.80402 10.40072 18.28819 -0.000142 0.006873 -0.009237 0.41412 20.84454 17.49298 0.014677 0.004307 0.015951 7.53627 4.56124 8.32378 -0.023260 -0.005426 0.003761 0.31902 18.06147 20.68185 0.002134 0.002735 0.009249 6.26389 9.89033 18.46841 0.007175 0.008421 -0.005941 6.44692 23.44603 13.40502 -0.003334 -0.012164 -0.004763 0.18846 2.36844 11.24579 -0.023384 0.019699 -0.000505 -0.51318 11.62134 15.38838 -0.012001 -0.001892 0.005128 4.91893 23.59838 13.56305 0.008968 0.014289 0.017462 1.04385 1.62001 12.37827 -0.003016 0.008825 0.008327 0.62797 12.64640 15.03807 -0.001290 0.015335 -0.007297 0.00394 21.24229 11.79940 0.005561 -0.004338 -0.010367 7.75550 4.33304 13.83540 -0.001738 -0.014912 0.004586 -0.48465 13.87994 21.16274 0.000539 -0.006189 0.012186 6.56271 14.58477 16.75076 0.006445 -0.004870 0.015601 0.20472 21.09666 13.33706 0.003105 -0.004045 0.007198 7.41027 4.23051 12.30694 -0.001908 -0.003716 0.007158 -0.16721 15.29795 20.58489 0.009505 0.006110 -0.005124 6.18252 13.07138 16.97979 0.003630 -0.007682 0.002851 1.17624 20.95421 9.08595 -0.010823 0.003652 -0.005300 5.04742 17.50797 16.88130 -0.004476 -0.001054 0.003063 1.90965 19.90847 8.16281 -0.011592 -0.000052 -0.015809 3.60194 18.02004 17.24896 0.003604 -0.002807 -0.001330 6.84519 1.52972 13.74469 0.005763 -0.003148 0.012444 7.33004 0.02912 13.78691 0.010304 -0.007476 0.005030 6.08461 6.45143 18.43064 0.004165 -0.003897 0.001088 1.02324 8.80739 19.66126 -0.002380 -0.010971 0.012953 5.80674 8.02032 18.50422 0.001053 -0.000421 -0.005755 1.24076 7.19250 19.96121 0.010817 -0.000226 0.005616 1.64036 2.21981 17.73161 0.006262 0.001850 -0.005430 0.83191 1.58386 16.51065 0.008619 0.005054 0.009275 3.74946 23.13367 18.28819 -0.000142 0.006873 -0.009237 5.20933 22.62328 18.46841 0.007175 0.008421 -0.005941 -1.56774 24.35429 15.38838 -0.012001 -0.001892 0.005128 -0.42659 25.37935 15.03807 -0.001290 0.015335 -0.007297 7.61727 1.85182 16.75076 0.006445 -0.004870 0.015601 7.23708 0.33842 16.97979 0.003630 -0.007682 0.002851 6.10198 4.77501 16.88130 -0.004476 -0.001054 0.003063 4.65650 5.28709 17.24896 0.003604 -0.002807 -0.001330 8.91972 7.89479 9.18348 0.001038 0.015472 -0.001210 4.73657 9.89903 10.31238 0.000645 0.004507 0.004148 5.82272 6.65705 14.09082 0.001607 -0.001194 -0.005656 1.92557 18.96521 11.25067 0.004502 0.001527 -0.008097 5.73313 2.56577 18.89140 -0.000356 -0.001962 -0.000032 7.86517 20.62775 9.18348 0.001038 0.015472 -0.001210 -0.81479 17.45768 16.66780 0.007390 -0.004155 -0.008544 3.68201 22.63199 10.31238 0.000645 0.004507 0.004148 2.79103 15.67995 15.31803 0.000535 0.005507 0.000618 4.76816 19.39000 14.09082 0.001607 -0.001194 -0.005656 2.98012 6.23226 11.25067 0.004502 0.001527 -0.008097 4.67857 15.29872 18.89140 -0.000356 -0.001962 -0.000032 1.79822 12.69525 18.98908 0.001500 0.000433 -0.006469 0.23977 4.72472 16.66780 0.007390 -0.004155 -0.008544 3.84559 2.94699 15.31803 0.000535 0.005507 0.000618 0.74366 25.42821 18.98908 0.001500 0.000433 -0.006469 1.60782 9.76906 10.34347 0.004945 -0.000223 0.000109 7.71449 10.33792 11.23141 0.004635 -0.003374 0.002295 3.10387 5.99732 15.61806 -0.004469 0.002820 0.002353 4.69403 19.65371 9.65691 -0.005629 -0.006274 -0.003928 2.81211 3.60964 18.34960 0.010020 0.000286 0.002435 0.55326 22.50202 10.34347 0.004945 -0.000223 0.000109 5.96285 16.18540 15.51618 0.000989 -0.003802 0.003523 6.65993 23.07088 11.23141 0.004635 -0.003374 0.002295 -0.16435 14.90863 14.49123 -0.001965 0.005523 0.004800 2.04931 18.73028 15.61806 -0.004469 0.002820 0.002353 5.74859 6.92075 9.65691 -0.005629 -0.006274 -0.003928 1.75755 16.34259 18.34960 0.010020 0.000286 0.002435 4.52563 12.01088 19.97305 0.003898 0.003980 -0.002425 7.01741 3.45244 15.51618 0.000989 -0.003802 0.003523 0.89021 2.17567 14.49123 -0.001965 0.005523 0.004800 3.47107 24.74383 19.97305 0.003898 0.003980 -0.002425 ----------------------------------------------------------------------------------- total drift: -0.020489 0.032095 0.055019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7302767098 eV energy without entropy= -1371.7302767098 energy(sigma->0) = -1371.73027671 d Force = 0.1666484E-02[ 0.130E-02, 0.203E-02] d Energy = 0.1714247E-02-0.478E-04 d Force = 0.9012237E+01[ 0.901E+01, 0.901E+01] d Ewald = 0.9012238E+01-0.884E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001714 1 .order -0.001666 -0.002032 -0.001301 (g-gl).g = 0.646E-02 g.g = 0.786E-02 gl.gl = 0.666E-02 g(Force) = 0.786E-02 g(Stress)= 0.000E+00 ortho = 0.854E-03 gamma = 0.97044 trial = 0.23395 opt step = 0.46735 (harmonic = 0.65004) maximal distance =0.00466126 next E = -1371.730973 (d E = -0.00241) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1532566E-02 (-0.2412434E-01) number of electron 1120.0000069 magnetization augmentation part 70.0715358 magnetization free energy = -0.135087846241E+04 energy without entropy= -0.135087846241E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4843831E-03 (-0.5928906E-03) number of electron 1120.0000069 magnetization augmentation part 70.0719357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9391 0.9391 free energy = -0.135087894679E+04 energy without entropy= -0.135087894679E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3334042E-04 (-0.1649229E-04) number of electron 1120.0000069 magnetization augmentation part 70.0717116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2574 1.0260 1.4887 free energy = -0.135087891345E+04 energy without entropy= -0.135087891345E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2227840E-05 (-0.1095623E-04) number of electron 1120.0000069 magnetization augmentation part 70.0715193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 1.9583 0.9576 0.9576 free energy = -0.135087891122E+04 energy without entropy= -0.135087891122E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.1637964E-06 (-0.1315038E-05) number of electron 1120.0000069 magnetization augmentation part 70.0715193 magnetization free energy = -0.135087891139E+04 energy without entropy= -0.135087891139E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4046 2 -42.7858 3 -43.4046 4 -42.8111 5 -42.9198 6 -42.9756 7 -42.7304 8 -42.7858 9 -42.6129 10 -42.8111 11 -42.9198 12 -43.0161 13 -42.9756 14 -42.7304 15 -42.6129 16 -43.0161 17 -98.0765 18 -98.8661 19 -98.7784 20 -98.1356 21 -98.0765 22 -98.6176 23 -98.8419 24 -98.8661 25 -98.7784 26 -98.1356 27 -98.9267 28 -98.6176 29 -98.8419 30 -98.5744 31 -98.9267 32 -98.5744 33 -77.6805 34 -77.8791 35 -77.9011 36 -77.2276 37 -78.8759 38 -77.6805 39 -78.1744 40 -78.4971 41 -78.3512 42 -78.5128 43 -77.6566 44 -78.3894 45 -78.4272 46 -77.4641 47 -78.5076 48 -78.0815 49 -77.9698 50 -77.8791 51 -78.3496 52 -78.4225 53 -77.9011 54 -78.2928 55 -78.6065 56 -78.4157 57 -78.3650 58 -77.8118 59 -77.2276 60 -77.9356 61 -78.1708 62 -78.6156 63 -78.6501 64 -78.9050 65 -78.6280 66 -78.6301 67 -78.4701 68 -78.0184 69 -78.8759 70 -78.8737 71 -79.2129 72 -78.6193 73 -78.7255 74 -78.8878 75 -78.1606 76 -78.1744 77 -78.4971 78 -78.1717 79 -78.3512 80 -78.5128 81 -77.6566 82 -78.5109 83 -78.3894 84 -78.4272 85 -77.4641 86 -78.4608 87 -78.5076 88 -78.0815 89 -77.9698 90 -78.5597 91 -78.3496 92 -78.4225 93 -78.1794 94 -78.2928 95 -78.6065 96 -78.3029 97 -78.4157 98 -78.3650 99 -77.8118 100 -78.4081 101 -77.9356 102 -78.1708 103 -77.9134 104 -78.6156 105 -78.8554 106 -78.4794 107 -78.6588 108 -78.6501 109 -78.9050 110 -78.6280 111 -78.7399 112 -78.6301 113 -78.4701 114 -78.0184 115 -78.9237 116 -78.8737 117 -79.2129 118 -79.1969 119 -78.6193 120 -78.7255 121 -78.8878 122 -78.6720 123 -78.1606 124 -78.6715 125 -78.1717 126 -78.5109 127 -78.4608 128 -78.5597 129 -78.1794 130 -78.3029 131 -78.4081 132 -77.9134 133 -78.8554 134 -78.4794 135 -78.6588 136 -78.7399 137 -78.9237 138 -79.1969 139 -78.6720 140 -78.6715 141 -42.6281 142 -42.1936 143 -41.8901 144 -42.3020 145 -41.9295 146 -42.1406 147 -41.4327 148 -41.6522 149 -42.4102 150 -42.4012 151 -41.9012 152 -41.9327 153 -41.7527 154 -42.4031 155 -41.8224 156 -41.2063 157 -42.6281 158 -42.1741 159 -42.4471 160 -42.1936 161 -42.1422 162 -42.5051 163 -41.6645 164 -42.1655 165 -42.8532 166 -42.1516 167 -42.1522 168 -41.7979 169 -41.6536 170 -42.2597 171 -41.8901 172 -42.6425 173 -42.3020 174 -42.3035 175 -41.4857 176 -42.7991 177 -42.1733 178 -40.9255 179 -41.9295 180 -42.1406 181 -41.4327 182 -41.7922 183 -41.6522 184 -42.4102 185 -42.4012 186 -42.3184 187 -41.9012 188 -41.9327 189 -41.7527 190 -42.1602 191 -42.4031 192 -41.8224 193 -41.2063 194 -42.3372 195 -42.1741 196 -42.4471 197 -42.6465 198 -42.1422 199 -42.5051 200 -42.7899 201 -41.6645 202 -42.1655 203 -42.8532 204 -42.1969 205 -42.1516 206 -42.1522 207 -41.7979 208 -41.9615 209 -41.6536 210 -42.2293 211 -42.2597 212 -42.2450 213 -42.6425 214 -42.3035 215 -41.4857 216 -42.7991 217 -42.1733 218 -40.9255 219 -41.7922 220 -42.3184 221 -42.1602 222 -42.3372 223 -42.6465 224 -42.7899 225 -42.1969 226 -41.9615 227 -42.2293 228 -42.2450 229 -39.3030 230 -38.5990 231 -38.8227 232 -38.7079 233 -38.7945 234 -39.3030 235 -39.0928 236 -38.5990 237 -38.8065 238 -38.8227 239 -38.7079 240 -38.7945 241 -38.7993 242 -39.0928 243 -38.8065 244 -38.7993 245 -96.5886 246 -96.4012 247 -97.0576 248 -96.7478 249 -96.7007 250 -96.5886 251 -97.4153 252 -96.4012 253 -97.2720 254 -97.0576 255 -96.7478 256 -96.7007 257 -96.1585 258 -97.4153 259 -97.2720 260 -96.1585 E-fermi : -3.4025 XC(G=0): -4.1898 alpha+bet : -3.4415 Fermi energy: -3.4024591456 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0061 2.00000 2 -32.0061 2.00000 3 -31.8109 2.00000 4 -31.8109 2.00000 5 -31.5515 2.00000 6 -31.5515 2.00000 7 -31.5420 2.00000 8 -31.5420 2.00000 9 -31.5327 2.00000 10 -31.5327 2.00000 11 -31.5201 2.00000 12 -31.5201 2.00000 13 -31.4313 2.00000 14 -31.4313 2.00000 15 -31.3208 2.00000 16 -31.3208 2.00000 17 -27.3270 2.00000 18 -27.3270 2.00000 19 -27.2693 2.00000 20 -27.2693 2.00000 21 -27.2467 2.00000 22 -27.2467 2.00000 23 -27.1243 2.00000 24 -27.1243 2.00000 25 -27.0162 2.00000 26 -27.0162 2.00000 27 -26.9492 2.00000 28 -26.9492 2.00000 29 -26.4906 2.00000 30 -26.4906 2.00000 31 -26.4078 2.00000 32 -26.4078 2.00000 33 -23.8770 2.00000 34 -23.8770 2.00000 35 -23.8483 2.00000 36 -23.8482 2.00000 37 -23.7365 2.00000 38 -23.7364 2.00000 39 -23.6897 2.00000 40 -23.6890 2.00000 41 -23.6132 2.00000 42 -23.6123 2.00000 43 -23.5686 2.00000 44 -23.5682 2.00000 45 -23.5003 2.00000 46 -23.4995 2.00000 47 -23.4510 2.00000 48 -23.4505 2.00000 49 -23.4429 2.00000 50 -23.4408 2.00000 51 -23.4323 2.00000 52 -23.4270 2.00000 53 -23.4054 2.00000 54 -23.4020 2.00000 55 -23.3710 2.00000 56 -23.3709 2.00000 57 -23.3208 2.00000 58 -23.3208 2.00000 59 -23.2894 2.00000 60 -23.2891 2.00000 61 -23.2684 2.00000 62 -23.2679 2.00000 63 -23.2555 2.00000 64 -23.2541 2.00000 65 -23.2471 2.00000 66 -23.2470 2.00000 67 -23.1800 2.00000 68 -23.1791 2.00000 69 -23.1732 2.00000 70 -23.1724 2.00000 71 -23.1013 2.00000 72 -23.1012 2.00000 73 -23.0804 2.00000 74 -23.0802 2.00000 75 -23.0638 2.00000 76 -23.0634 2.00000 77 -23.0560 2.00000 78 -23.0558 2.00000 79 -23.0435 2.00000 80 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0.002868 7.16887 0.20765 10.65306 0.003499 0.010022 -0.004241 5.97341 10.86548 13.56365 0.002132 0.013013 0.011752 -0.01164 14.35530 12.37963 -0.004484 0.011088 0.000634 1.05874 8.50898 11.79950 0.004583 -0.005195 -0.010189 6.70106 17.06494 13.83551 0.000683 -0.008546 -0.008601 0.57040 1.14723 21.16315 0.005946 0.001614 0.003089 1.25915 8.36308 13.33720 0.001416 -0.006079 0.004683 6.35551 16.96319 12.30704 -0.009053 -0.010527 -0.001282 0.88795 2.56548 20.58446 0.008670 0.003602 -0.002172 2.23019 8.22110 9.08532 -0.009760 0.008666 -0.003941 2.96300 7.17567 8.16136 -0.012204 0.000548 -0.015283 0.60228 24.33950 11.61112 -0.004646 0.001211 0.002501 5.79084 14.26210 13.74578 0.004612 -0.002365 0.010948 0.28131 24.45371 13.13576 0.004476 -0.000096 -0.008570 6.27560 12.76161 13.78639 0.006605 -0.003689 0.000177 5.03006 19.18422 18.43095 0.006352 -0.001681 0.001251 -0.03171 21.54056 19.66228 -0.000389 -0.006807 0.013644 4.75221 20.75312 18.50420 0.000466 0.000667 -0.006399 0.18656 19.92544 19.96090 0.006967 0.002447 0.005789 5.95763 19.87972 11.25943 -0.006149 -0.002126 0.000509 1.85572 5.46294 14.10764 -0.000166 0.005705 0.001374 6.03031 13.16569 20.47846 -0.000169 0.015939 0.002097 0.58649 14.95253 17.73153 0.003146 -0.000070 -0.003500 6.67136 21.17093 11.84058 -0.002186 -0.006470 0.004032 1.06196 4.17142 13.64028 0.001761 -0.001216 -0.000819 6.50594 14.66503 20.91892 0.001933 -0.015150 -0.005160 -0.22199 14.31694 16.51093 0.004422 0.004521 0.000516 1.60497 20.53788 16.53369 -0.005355 -0.007133 0.000940 6.11244 4.87809 8.86453 0.007779 -0.000343 -0.011023 1.48660 18.27069 19.70526 0.005882 0.003685 0.005215 4.80368 10.40061 18.28830 0.007782 0.002008 -0.012726 0.41518 20.84545 17.49448 0.012098 0.001710 0.018770 7.53534 4.56136 8.32378 0.000103 0.004440 -0.003971 0.31950 18.06173 20.68156 -0.013059 -0.012318 0.015413 6.26387 9.89029 18.46856 0.008854 0.009974 -0.004849 6.44672 23.44521 13.40516 -0.006877 -0.010091 -0.002390 0.18704 2.36965 11.24580 -0.006114 0.009998 0.002868 -0.51314 11.62165 15.38795 -0.014726 -0.003362 0.006122 4.91885 23.59844 13.56365 0.002132 0.013013 0.011752 1.04292 1.62234 12.37963 -0.004484 0.011088 0.000634 0.62839 12.64632 15.03778 -0.003104 0.005389 -0.007717 0.00418 21.24193 11.79950 0.004583 -0.005195 -0.010189 7.75562 4.33198 13.83551 0.000683 -0.008546 -0.008601 -0.48416 13.88018 21.16315 0.005946 0.001614 0.003089 6.56263 14.58448 16.75130 0.005718 0.005389 0.007563 0.20459 21.09604 13.33720 0.001416 -0.006079 0.004683 7.41007 4.23023 12.30704 -0.009053 -0.010527 -0.001282 -0.16661 15.29844 20.58446 0.008670 0.003602 -0.002172 6.18273 13.07114 16.97993 0.008563 -0.000470 0.007906 1.17563 20.95406 9.08532 -0.009760 0.008666 -0.003941 5.04735 17.50743 16.88131 0.000038 -0.002099 -0.000009 1.90844 19.90863 8.16136 -0.012204 0.000548 -0.015283 3.60222 18.01971 17.24937 0.007131 -0.002964 0.000934 6.84540 1.52914 13.74578 0.004612 -0.002365 0.010948 7.33016 0.02865 13.78639 0.006605 -0.003689 0.000177 6.08462 6.45126 18.43095 0.006352 -0.001681 0.001251 1.02285 8.80760 19.66228 -0.000389 -0.006807 0.013644 5.80676 8.02016 18.50420 0.000466 0.000667 -0.006399 1.24112 7.19249 19.96090 0.006967 0.002447 0.005789 1.64105 2.21958 17.73153 0.003146 -0.000070 -0.003500 0.83256 1.58398 16.51093 0.004422 0.004521 0.000516 3.74912 23.13356 18.28830 0.007782 0.002008 -0.012726 5.20931 22.62324 18.46856 0.008854 0.009974 -0.004849 -1.56770 24.35461 15.38795 -0.014726 -0.003362 0.006122 -0.42617 25.37928 15.03778 -0.003104 0.005389 -0.007717 7.61719 1.85153 16.75130 0.005718 0.005389 0.007563 7.23729 0.33819 16.97993 0.008563 -0.000470 0.007906 6.10191 4.77448 16.88131 0.000038 -0.002099 -0.000009 4.65678 5.28675 17.24937 0.007131 -0.002964 0.000934 8.91883 7.89547 9.18367 0.000991 0.014593 -0.001127 4.73648 9.89911 10.31259 0.000374 0.004728 0.004275 5.82277 6.65693 14.09096 0.001520 -0.001156 -0.005757 1.92559 18.96555 11.25029 0.003570 0.001243 -0.008537 5.73315 2.56551 18.89160 0.000284 -0.001579 0.000285 7.86427 20.62842 9.18367 0.000991 0.014593 -0.001127 -0.81471 17.45765 16.66737 0.007185 -0.004054 -0.008110 3.68192 22.63207 10.31259 0.000374 0.004728 0.004275 2.79099 15.68000 15.31791 0.000868 0.005623 0.000529 4.76821 19.38989 14.09096 0.001520 -0.001156 -0.005757 2.98015 6.23259 11.25029 0.003570 0.001243 -0.008537 4.67859 15.29846 18.89160 0.000284 -0.001579 0.000285 1.79857 12.69482 18.98860 0.000722 0.000811 -0.005117 0.23985 4.72470 16.66737 0.007185 -0.004054 -0.008110 3.84555 2.94705 15.31791 0.000868 0.005623 0.000529 0.74401 25.42777 18.98860 0.000722 0.000811 -0.005117 1.60780 9.76859 10.34390 0.004903 0.000169 -0.000564 7.71432 10.33744 11.23153 0.004656 -0.002736 0.002652 3.10387 5.99741 15.61805 -0.004675 0.002823 0.002764 4.69396 19.65359 9.65712 -0.005088 -0.007697 -0.004164 2.81241 3.60982 18.34958 0.009699 -0.000332 0.001863 0.55324 22.50154 10.34390 0.004903 0.000169 -0.000564 5.96297 16.18483 15.51614 0.000589 -0.004299 0.004509 6.65976 23.07040 11.23153 0.004656 -0.002736 0.002652 -0.16431 14.90881 14.49112 -0.001856 0.004828 0.006782 2.04932 18.73036 15.61805 -0.004675 0.002823 0.002764 5.74851 6.92063 9.65712 -0.005088 -0.007697 -0.004164 1.75785 16.34278 18.34958 0.009699 -0.000332 0.001863 4.52598 12.01099 19.97319 0.002554 0.003722 -0.001980 7.01753 3.45187 15.51614 0.000589 -0.004299 0.004509 0.89025 2.17585 14.49112 -0.001856 0.004828 0.006782 3.47142 24.74395 19.97319 0.002554 0.003722 -0.001980 ----------------------------------------------------------------------------------- total drift: -0.010344 0.048071 0.048121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7313683393 eV energy without entropy= -1371.7313683393 energy(sigma->0) = -1371.73136834 d Force = 0.1042904E-02[ 0.788E-03, 0.130E-02] d Energy = 0.1091629E-02-0.487E-04 d Force = 0.8996489E+01[ 0.900E+01, 0.899E+01] d Ewald = 0.8996489E+01-0.514E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3123438E-03 (-0.9623824E-01) number of electron 1120.0000066 magnetization augmentation part 70.0692241 magnetization free energy = -0.135087922357E+04 energy without entropy= -0.135087922357E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1946391E-02 (-0.2328716E-02) number of electron 1120.0000066 magnetization augmentation part 70.0700051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9334 0.9334 free energy = -0.135088116996E+04 energy without entropy= -0.135088116996E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1290837E-03 (-0.6168783E-04) number of electron 1120.0000066 magnetization augmentation part 70.0694920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2521 1.0491 1.4551 free energy = -0.135088104087E+04 energy without entropy= -0.135088104087E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2030378E-04 (-0.3965203E-04) number of electron 1120.0000066 magnetization augmentation part 70.0690775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 1.9334 0.9612 0.9612 free energy = -0.135088102057E+04 energy without entropy= -0.135088102057E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1307504E-05 (-0.5732937E-05) number of electron 1120.0000066 magnetization augmentation part 70.0690775 magnetization free energy = -0.135088101926E+04 energy without entropy= -0.135088101926E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4056 2 -42.7853 3 -43.4056 4 -42.8125 5 -42.9204 6 -42.9697 7 -42.7306 8 -42.7853 9 -42.6146 10 -42.8125 11 -42.9204 12 -43.0156 13 -42.9697 14 -42.7306 15 -42.6146 16 -43.0156 17 -98.0791 18 -98.8643 19 -98.7754 20 -98.1353 21 -98.0791 22 -98.6171 23 -98.8411 24 -98.8643 25 -98.7754 26 -98.1353 27 -98.9263 28 -98.6171 29 -98.8411 30 -98.5755 31 -98.9263 32 -98.5755 33 -77.6785 34 -77.8759 35 -77.9171 36 -77.2252 37 -78.8746 38 -77.6785 39 -78.1738 40 -78.5008 41 -78.3492 42 -78.5215 43 -77.6568 44 -78.3847 45 -78.4156 46 -77.4641 47 -78.5084 48 -78.0764 49 -77.9601 50 -77.8759 51 -78.3476 52 -78.4213 53 -77.9171 54 -78.2937 55 -78.6042 56 -78.4142 57 -78.3615 58 -77.8181 59 -77.2252 60 -77.9340 61 -78.1672 62 -78.6142 63 -78.6479 64 -78.9042 65 -78.6296 66 -78.6299 67 -78.4736 68 -78.0211 69 -78.8746 70 -78.8753 71 -79.2052 72 -78.6176 73 -78.7251 74 -78.8866 75 -78.1590 76 -78.1738 77 -78.5008 78 -78.1726 79 -78.3492 80 -78.5215 81 -77.6568 82 -78.5116 83 -78.3847 84 -78.4156 85 -77.4641 86 -78.4655 87 -78.5084 88 -78.0764 89 -77.9601 90 -78.5524 91 -78.3476 92 -78.4213 93 -78.1808 94 -78.2937 95 -78.6042 96 -78.3061 97 -78.4142 98 -78.3615 99 -77.8181 100 -78.4075 101 -77.9340 102 -78.1672 103 -77.9136 104 -78.6142 105 -78.8546 106 -78.4779 107 -78.6577 108 -78.6479 109 -78.9042 110 -78.6296 111 -78.7437 112 -78.6299 113 -78.4736 114 -78.0211 115 -78.9219 116 -78.8753 117 -79.2052 118 -79.1983 119 -78.6176 120 -78.7251 121 -78.8866 122 -78.6748 123 -78.1590 124 -78.6728 125 -78.1726 126 -78.5116 127 -78.4655 128 -78.5524 129 -78.1808 130 -78.3061 131 -78.4075 132 -77.9136 133 -78.8546 134 -78.4779 135 -78.6577 136 -78.7437 137 -78.9219 138 -79.1983 139 -78.6748 140 -78.6728 141 -42.6323 142 -42.1913 143 -41.8921 144 -42.2995 145 -41.9251 146 -42.1441 147 -41.4352 148 -41.6522 149 -42.4047 150 -42.3975 151 -41.8987 152 -41.9190 153 -41.7483 154 -42.4053 155 -41.8387 156 -41.2206 157 -42.6323 158 -42.1722 159 -42.4311 160 -42.1913 161 -42.1472 162 -42.4929 163 -41.6618 164 -42.1561 165 -42.8468 166 -42.1497 167 -42.1594 168 -41.7965 169 -41.6560 170 -42.2587 171 -41.8921 172 -42.6406 173 -42.2995 174 -42.2987 175 -41.4838 176 -42.8015 177 -42.1732 178 -40.9223 179 -41.9251 180 -42.1441 181 -41.4352 182 -41.7931 183 -41.6522 184 -42.4047 185 -42.3975 186 -42.3274 187 -41.8987 188 -41.9190 189 -41.7483 190 -42.1551 191 -42.4053 192 -41.8387 193 -41.2206 194 -42.3359 195 -42.1722 196 -42.4311 197 -42.6497 198 -42.1472 199 -42.4929 200 -42.7863 201 -41.6618 202 -42.1561 203 -42.8468 204 -42.2066 205 -42.1497 206 -42.1594 207 -41.7965 208 -41.9588 209 -41.6560 210 -42.2334 211 -42.2587 212 -42.2440 213 -42.6406 214 -42.2987 215 -41.4838 216 -42.8015 217 -42.1732 218 -40.9223 219 -41.7931 220 -42.3274 221 -42.1551 222 -42.3359 223 -42.6497 224 -42.7863 225 -42.2066 226 -41.9588 227 -42.2334 228 -42.2440 229 -39.3018 230 -38.5976 231 -38.8211 232 -38.7056 233 -38.7957 234 -39.3018 235 -39.0935 236 -38.5976 237 -38.8074 238 -38.8211 239 -38.7056 240 -38.7957 241 -38.8001 242 -39.0935 243 -38.8074 244 -38.8001 245 -96.5884 246 -96.4002 247 -97.0569 248 -96.7495 249 -96.7028 250 -96.5884 251 -97.4169 252 -96.4002 253 -97.2756 254 -97.0569 255 -96.7495 256 -96.7028 257 -96.1593 258 -97.4169 259 -97.2756 260 -96.1593 E-fermi : -3.4062 XC(G=0): -4.1922 alpha+bet : -3.4415 Fermi energy: -3.4061807775 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0049 2.00000 2 -32.0049 2.00000 3 -31.8116 2.00000 4 -31.8116 2.00000 5 -31.5500 2.00000 6 -31.5500 2.00000 7 -31.5427 2.00000 8 -31.5427 2.00000 9 -31.5336 2.00000 10 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0.005073 5.05690 17.61152 8.86513 0.037225 -0.042873 -0.030478 2.54182 5.53841 19.70465 -0.007919 0.014320 0.025774 1.47186 8.11431 17.49749 0.007359 -0.003227 0.023885 6.47892 17.29457 8.32378 0.046777 0.024143 -0.019043 1.37503 5.32930 20.68096 -0.042809 -0.041937 0.027839 8.72955 0.47557 10.64299 0.022660 -0.004565 0.020343 7.50089 10.71060 13.40543 -0.013729 -0.005363 0.002374 -0.87035 15.10501 11.24580 0.028614 -0.010120 0.008977 7.16926 0.20798 10.65134 0.003242 0.010333 -0.004872 5.97324 10.86560 13.56485 -0.011579 0.010594 0.000425 -0.01349 14.35995 12.38236 -0.006928 0.014333 -0.016006 1.05923 8.50825 11.79970 0.002927 -0.006723 -0.009696 6.70128 17.06281 13.83573 0.005313 0.004629 -0.034704 0.57137 1.14772 21.16397 0.016522 0.017022 -0.015324 1.25889 8.36184 13.33748 -0.001759 -0.009513 -0.000580 6.35512 16.96263 12.30724 -0.023214 -0.023804 -0.018287 0.88914 2.56646 20.58359 0.006891 -0.001074 0.003737 2.22897 8.22079 9.08406 -0.007171 0.019110 -0.000916 2.96059 7.17598 8.15847 -0.012759 0.002026 -0.014115 0.60246 24.33960 11.61025 -0.006528 -0.006328 -0.001328 5.79126 14.26094 13.74795 0.001874 -0.001230 0.007809 0.28143 24.45313 13.13519 0.006759 0.001560 -0.015652 6.27585 12.76069 13.78534 -0.000868 0.004085 -0.009176 5.03008 19.18388 18.43158 0.010458 0.002484 0.001450 -0.03248 21.54099 19.66432 0.003447 0.001228 0.014859 4.75225 20.75281 18.50416 -0.000696 0.002850 -0.007560 0.18728 19.92542 19.96027 -0.000631 0.008016 0.006239 5.95772 19.87854 11.25963 0.000637 0.004237 0.009285 1.85566 5.46241 14.10743 0.007949 0.009677 0.009225 6.02972 13.16648 20.47900 -0.001471 0.006915 -0.000390 0.58786 14.95206 17.73135 -0.003021 -0.003712 0.000406 6.67089 21.17028 11.84104 -0.002010 -0.000888 0.003002 1.06213 4.17040 13.64063 0.005005 0.014500 -0.004418 6.50749 14.66442 20.92097 0.009668 -0.032418 -0.016988 -0.22070 14.31720 16.51147 -0.003681 0.003510 -0.016700 1.60390 20.53735 16.53312 -0.006059 -0.005527 0.005073 6.11146 4.87856 8.86513 0.037225 -0.042873 -0.030478 1.48726 18.27136 19.70465 -0.007919 0.014320 0.025774 4.80301 10.40039 18.28853 0.023259 -0.007600 -0.019697 0.41730 20.84727 17.49749 0.007359 -0.003227 0.023885 7.53348 4.56161 8.32378 0.046777 0.024143 -0.019043 0.32047 18.06225 20.68096 -0.042809 -0.041937 0.027839 6.26385 9.89021 18.46885 0.012159 0.013072 -0.002613 6.44633 23.44356 13.40543 -0.013729 -0.005363 0.002374 0.18420 2.37206 11.24580 0.028614 -0.010120 0.008977 -0.51306 11.62229 15.38711 -0.020253 -0.006116 0.008137 4.91868 23.59855 13.56485 -0.011579 0.010594 0.000425 1.04107 1.62700 12.38236 -0.006928 0.014333 -0.016006 0.62924 12.64618 15.03721 -0.006679 -0.014286 -0.008450 0.00467 21.24120 11.79970 0.002927 -0.006723 -0.009696 7.75584 4.32986 13.83573 0.005313 0.004629 -0.034704 -0.48319 13.88068 21.16397 0.016522 0.017022 -0.015324 6.56247 14.58390 16.75236 0.004457 0.026059 -0.008726 0.20433 21.09479 13.33748 -0.001759 -0.009513 -0.000580 7.40968 4.22968 12.30724 -0.023214 -0.023804 -0.018287 -0.16542 15.29941 20.58359 0.006891 -0.001074 0.003737 6.18315 13.07068 16.98021 0.018380 0.014151 0.017809 1.17441 20.95375 9.08406 -0.007171 0.019110 -0.000916 5.04721 17.50636 16.88134 0.009069 -0.004049 -0.006463 1.90603 19.90893 8.15847 -0.012759 0.002026 -0.014115 3.60279 18.01904 17.25018 0.014286 -0.003202 0.005615 6.84582 1.52799 13.74795 0.001874 -0.001230 0.007809 7.33041 0.02773 13.78534 -0.000868 0.004085 -0.009176 6.08464 6.45093 18.43158 0.010458 0.002484 0.001450 1.02208 8.80803 19.66432 0.003447 0.001228 0.014859 5.80681 8.01985 18.50416 -0.000696 0.002850 -0.007560 1.24184 7.19247 19.96027 -0.000631 0.008016 0.006239 1.64242 2.21910 17.73135 -0.003021 -0.003712 0.000406 0.83386 1.58424 16.51147 -0.003681 0.003510 -0.016700 3.74845 23.13334 18.28853 0.023259 -0.007600 -0.019697 5.20929 22.62316 18.46885 0.012159 0.013072 -0.002613 -1.56762 24.35524 15.38711 -0.020253 -0.006116 0.008137 -0.42532 25.37913 15.03721 -0.006679 -0.014286 -0.008450 7.61703 1.85095 16.75236 0.004457 0.026059 -0.008726 7.23771 0.33772 16.98021 0.018380 0.014151 0.017809 6.10176 4.77341 16.88134 0.009069 -0.004049 -0.006463 4.65735 5.28608 17.25018 0.014286 -0.003202 0.005615 8.91705 7.89682 9.18406 0.002821 0.012978 -0.000532 4.73629 9.89927 10.31302 0.000203 0.004883 0.003602 5.82288 6.65670 14.09122 0.001116 -0.001177 -0.006564 1.92564 18.96622 11.24954 0.001991 0.000551 -0.007915 5.73318 2.56499 18.89200 0.001068 -0.000757 0.000868 7.86249 20.62977 9.18406 0.002821 0.012978 -0.000532 -0.81454 17.45760 16.66652 0.006610 -0.003983 -0.006000 3.68173 22.63223 10.31302 0.000203 0.004883 0.003602 2.79092 15.68011 15.31766 0.001961 0.005747 0.000281 4.76832 19.38966 14.09122 0.001116 -0.001177 -0.006564 2.98020 6.23327 11.24954 0.001991 0.000551 -0.007915 4.67862 15.29795 18.89200 0.001068 -0.000757 0.000868 1.79927 12.69394 18.98765 0.000459 0.001914 -0.001786 0.24001 4.72465 16.66652 0.006610 -0.003983 -0.006000 3.84548 2.94715 15.31766 0.001961 0.005747 0.000281 0.74471 25.42690 18.98765 0.000459 0.001914 -0.001786 1.60775 9.76764 10.34475 0.005697 0.000709 -0.003136 7.71398 10.33648 11.23175 0.004439 -0.001900 0.004104 3.10389 5.99758 15.61804 -0.004953 0.003734 0.004076 4.69381 19.65335 9.65753 -0.003865 -0.010797 -0.004733 2.81302 3.61020 18.34955 0.008780 -0.001457 0.001150 0.55319 22.50059 10.34475 0.005697 0.000709 -0.003136 5.96321 16.18369 15.51605 -0.000528 -0.003627 0.002968 6.65942 23.06944 11.23175 0.004439 -0.001900 0.004104 -0.16423 14.90917 14.49089 -0.001690 0.004090 0.010261 2.04933 18.73053 15.61804 -0.004953 0.003734 0.004076 5.74837 6.92039 9.65753 -0.003865 -0.010797 -0.004733 1.75846 16.34315 18.34955 0.008780 -0.001457 0.001150 4.52668 12.01122 19.97347 -0.000341 0.003104 -0.001900 7.01777 3.45073 15.51605 -0.000528 -0.003627 0.002968 0.89033 2.17621 14.49089 -0.001690 0.004090 0.010261 3.47212 24.74417 19.97347 -0.000341 0.003104 -0.001900 ----------------------------------------------------------------------------------- total drift: -0.015779 0.047089 0.029707 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7316809891 eV energy without entropy= -1371.7316809891 energy(sigma->0) = -1371.73168099 d Force = 0.3377692E-03[-0.901E-03, 0.158E-02] d Energy = 0.3126499E-03 0.251E-04 d Force = 0.1800928E+02[ 0.180E+02, 0.180E+02] d Ewald = 0.1800928E+02-0.290E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.7086397E-03 (-0.1279084E-01) number of electron 1120.0000067 magnetization augmentation part 70.0701100 magnetization free energy = -0.135088031193E+04 energy without entropy= -0.135088031193E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2535706E-03 (-0.3071417E-03) number of electron 1120.0000067 magnetization augmentation part 70.0698925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9072 0.9072 free energy = -0.135088056550E+04 energy without entropy= -0.135088056550E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1543833E-04 (-0.8488539E-05) number of electron 1120.0000067 magnetization augmentation part 70.0700049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2142 1.1845 1.2440 free energy = -0.135088055006E+04 energy without entropy= -0.135088055006E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1424210E-05 (-0.5018141E-05) number of electron 1120.0000067 magnetization augmentation part 70.0700049 magnetization free energy = -0.135088054864E+04 energy without entropy= -0.135088054864E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4053 2 -42.7849 3 -43.4053 4 -42.8121 5 -42.9201 6 -42.9706 7 -42.7307 8 -42.7849 9 -42.6146 10 -42.8121 11 -42.9201 12 -43.0155 13 -42.9706 14 -42.7307 15 -42.6146 16 -43.0155 17 -98.0784 18 -98.8643 19 -98.7754 20 -98.1353 21 -98.0784 22 -98.6168 23 -98.8412 24 -98.8643 25 -98.7754 26 -98.1353 27 -98.9263 28 -98.6168 29 -98.8412 30 -98.5756 31 -98.9263 32 -98.5756 33 -77.6792 34 -77.8764 35 -77.9128 36 -77.2264 37 -78.8753 38 -77.6792 39 -78.1735 40 -78.5000 41 -78.3489 42 -78.5183 43 -77.6571 44 -78.3858 45 -78.4183 46 -77.4634 47 -78.5080 48 -78.0780 49 -77.9644 50 -77.8764 51 -78.3479 52 -78.4223 53 -77.9128 54 -78.2929 55 -78.6037 56 -78.4142 57 -78.3612 58 -77.8157 59 -77.2264 60 -77.9346 61 -78.1681 62 -78.6144 63 -78.6484 64 -78.9041 65 -78.6297 66 -78.6301 67 -78.4722 68 -78.0205 69 -78.8753 70 -78.8747 71 -79.2063 72 -78.6181 73 -78.7246 74 -78.8873 75 -78.1592 76 -78.1735 77 -78.5000 78 -78.1723 79 -78.3489 80 -78.5183 81 -77.6571 82 -78.5113 83 -78.3858 84 -78.4183 85 -77.4634 86 -78.4639 87 -78.5080 88 -78.0780 89 -77.9644 90 -78.5543 91 -78.3479 92 -78.4223 93 -78.1807 94 -78.2929 95 -78.6037 96 -78.3055 97 -78.4142 98 -78.3612 99 -77.8157 100 -78.4079 101 -77.9346 102 -78.1681 103 -77.9141 104 -78.6144 105 -78.8549 106 -78.4781 107 -78.6578 108 -78.6484 109 -78.9041 110 -78.6297 111 -78.7428 112 -78.6301 113 -78.4722 114 -78.0205 115 -78.9219 116 -78.8747 117 -79.2063 118 -79.1981 119 -78.6181 120 -78.7246 121 -78.8873 122 -78.6747 123 -78.1592 124 -78.6725 125 -78.1723 126 -78.5113 127 -78.4639 128 -78.5543 129 -78.1807 130 -78.3055 131 -78.4079 132 -77.9141 133 -78.8549 134 -78.4781 135 -78.6578 136 -78.7428 137 -78.9219 138 -79.1981 139 -78.6747 140 -78.6725 141 -42.6303 142 -42.1919 143 -41.8913 144 -42.3004 145 -41.9261 146 -42.1424 147 -41.4349 148 -41.6515 149 -42.4065 150 -42.3995 151 -41.8995 152 -41.9241 153 -41.7504 154 -42.4042 155 -41.8323 156 -41.2155 157 -42.6303 158 -42.1726 159 -42.4363 160 -42.1919 161 -42.1451 162 -42.4968 163 -41.6622 164 -42.1596 165 -42.8497 166 -42.1498 167 -42.1565 168 -41.7973 169 -41.6545 170 -42.2584 171 -41.8913 172 -42.6414 173 -42.3004 174 -42.3004 175 -41.4840 176 -42.8003 177 -42.1724 178 -40.9233 179 -41.9261 180 -42.1424 181 -41.4349 182 -41.7937 183 -41.6515 184 -42.4065 185 -42.3995 186 -42.3249 187 -41.8995 188 -41.9241 189 -41.7504 190 -42.1567 191 -42.4042 192 -41.8323 193 -41.2155 194 -42.3359 195 -42.1726 196 -42.4363 197 -42.6489 198 -42.1451 199 -42.4968 200 -42.7881 201 -41.6622 202 -42.1596 203 -42.8497 204 -42.2037 205 -42.1498 206 -42.1565 207 -41.7973 208 -41.9607 209 -41.6545 210 -42.2322 211 -42.2584 212 -42.2445 213 -42.6414 214 -42.3004 215 -41.4840 216 -42.8003 217 -42.1724 218 -40.9233 219 -41.7937 220 -42.3249 221 -42.1567 222 -42.3359 223 -42.6489 224 -42.7881 225 -42.2037 226 -41.9607 227 -42.2322 228 -42.2445 229 -39.3014 230 -38.5977 231 -38.8210 232 -38.7056 233 -38.7959 234 -39.3014 235 -39.0933 236 -38.5977 237 -38.8075 238 -38.8210 239 -38.7056 240 -38.7959 241 -38.8004 242 -39.0933 243 -38.8075 244 -38.8004 245 -96.5881 246 -96.4000 247 -97.0570 248 -96.7483 249 -96.7025 250 -96.5881 251 -97.4165 252 -96.4000 253 -97.2743 254 -97.0570 255 -96.7483 256 -96.7025 257 -96.1594 258 -97.4165 259 -97.2743 260 -96.1594 E-fermi : -3.4061 XC(G=0): -4.1914 alpha+bet : -3.4415 Fermi energy: -3.4060681068 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0045 2.00000 2 -32.0045 2.00000 3 -31.8114 2.00000 4 -31.8114 2.00000 5 -31.5499 2.00000 6 -31.5499 2.00000 7 -31.5428 2.00000 8 -31.5428 2.00000 9 -31.5339 2.00000 10 -31.5339 2.00000 11 -31.5215 2.00000 12 -31.5215 2.00000 13 -31.4291 2.00000 14 -31.4291 2.00000 15 -31.3195 2.00000 16 -31.3195 2.00000 17 -27.3260 2.00000 18 -27.3260 2.00000 19 -27.2678 2.00000 20 -27.2678 2.00000 21 -27.2453 2.00000 22 -27.2453 2.00000 23 -27.1196 2.00000 24 -27.1196 2.00000 25 -27.0167 2.00000 26 -27.0166 2.00000 27 -26.9488 2.00000 28 -26.9488 2.00000 29 -26.4893 2.00000 30 -26.4893 2.00000 31 -26.4089 2.00000 32 -26.4089 2.00000 33 -23.8770 2.00000 34 -23.8769 2.00000 35 -23.8400 2.00000 36 -23.8399 2.00000 37 -23.7367 2.00000 38 -23.7367 2.00000 39 -23.6872 2.00000 40 -23.6864 2.00000 41 -23.6112 2.00000 42 -23.6104 2.00000 43 -23.5674 2.00000 44 -23.5669 2.00000 45 -23.4999 2.00000 46 -23.4991 2.00000 47 -23.4500 2.00000 48 -23.4494 2.00000 49 -23.4439 2.00000 50 -23.4415 2.00000 51 -23.4341 2.00000 52 -23.4289 2.00000 53 -23.4056 2.00000 54 -23.4025 2.00000 55 -23.3708 2.00000 56 -23.3707 2.00000 57 -23.3241 2.00000 58 -23.3241 2.00000 59 -23.2878 2.00000 60 -23.2875 2.00000 61 -23.2678 2.00000 62 -23.2673 2.00000 63 -23.2547 2.00000 64 -23.2532 2.00000 65 -23.2466 2.00000 66 -23.2466 2.00000 67 -23.1783 2.00000 68 -23.1772 2.00000 69 -23.1738 2.00000 70 -23.1727 2.00000 71 -23.1007 2.00000 72 -23.1007 2.00000 73 -23.0823 2.00000 74 -23.0821 2.00000 75 -23.0631 2.00000 76 -23.0627 2.00000 77 -23.0554 2.00000 78 -23.0552 2.00000 79 -23.0422 2.00000 80 -23.0419 2.00000 81 -23.0386 2.00000 82 -23.0379 2.00000 83 -23.0052 2.00000 84 -23.0049 2.00000 85 -22.9942 2.00000 86 -22.9941 2.00000 87 -22.9795 2.00000 88 -22.9789 2.00000 89 -22.9590 2.00000 90 -22.9590 2.00000 91 -22.9160 2.00000 92 -22.9157 2.00000 93 -22.8749 2.00000 94 -22.8749 2.00000 95 -22.8358 2.00000 96 -22.8356 2.00000 97 -22.8195 2.00000 98 -22.8195 2.00000 99 -22.8053 2.00000 100 -22.8050 2.00000 101 -22.7880 2.00000 102 -22.7877 2.00000 103 -22.7590 2.00000 104 -22.7590 2.00000 105 -22.7345 2.00000 106 -22.7344 2.00000 107 -22.7099 2.00000 108 -22.7099 2.00000 109 -22.6508 2.00000 110 -22.6508 2.00000 111 -22.6084 2.00000 112 -22.6082 2.00000 113 -22.4059 2.00000 114 -22.4058 2.00000 115 -22.3382 2.00000 116 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-0.001357 0.022269 6.47960 17.29448 8.32378 0.029947 0.017049 -0.013707 1.37468 5.32911 20.68118 -0.032036 -0.031049 0.023345 8.72964 0.47440 10.64238 0.016420 -0.001548 0.018032 7.50103 10.71120 13.40533 -0.011433 -0.007126 0.000821 -0.86932 15.10414 11.24580 0.015449 -0.002315 0.007030 7.16912 0.20786 10.65197 0.003431 0.010379 -0.004885 5.97330 10.86556 13.56441 -0.006638 0.011353 0.004730 -0.01282 14.35826 12.38137 -0.006316 0.013577 -0.009104 1.05905 8.50851 11.79963 0.003371 -0.006497 -0.009696 6.70120 17.06358 13.83565 0.003546 -0.000390 -0.025328 0.57102 1.14754 21.16367 0.012709 0.011356 -0.008306 1.25899 8.36229 13.33738 -0.000876 -0.008562 0.001202 6.35526 16.96283 12.30717 -0.018320 -0.019311 -0.012229 0.88871 2.56611 20.58391 0.007563 0.000841 0.001638 2.22941 8.22090 9.08452 -0.008372 0.015152 -0.002153 2.96147 7.17587 8.15952 -0.013069 0.001434 -0.014915 0.60239 24.33956 11.61057 -0.005978 -0.003894 0.000119 5.79111 14.26136 13.74716 0.002831 -0.001630 0.009021 0.28138 24.45334 13.13540 0.005746 0.000622 -0.013104 6.27576 12.76102 13.78572 0.001834 0.001084 -0.005970 5.03008 19.18400 18.43135 0.009081 0.001250 0.001545 -0.03220 21.54083 19.66358 0.002004 -0.001507 0.014554 4.75223 20.75292 18.50418 -0.000302 0.001961 -0.007128 0.18702 19.92543 19.96050 0.001916 0.006185 0.005883 5.95769 19.87897 11.25955 -0.001834 0.001878 0.006369 1.85568 5.46260 14.10751 0.004917 0.008124 0.006381 6.02994 13.16619 20.47880 -0.001049 0.010085 0.000599 0.58736 14.95223 17.73142 -0.000949 -0.002417 -0.000954 6.67106 21.17052 11.84088 -0.002223 -0.003024 0.003517 1.06207 4.17077 13.64050 0.003825 0.008933 -0.003168 6.50693 14.66464 20.92022 0.006800 -0.026044 -0.012514 -0.22117 14.31710 16.51128 -0.000792 0.003966 -0.010512 1.60429 20.53754 16.53333 -0.005841 -0.005931 0.003775 6.11182 4.87839 8.86491 0.026410 -0.027548 -0.023461 1.48702 18.27112 19.70487 -0.003050 0.010681 0.018537 4.80326 10.40047 18.28845 0.017509 -0.004138 -0.017115 0.41653 20.84661 17.49640 0.009072 -0.001357 0.022269 7.53416 4.56152 8.32378 0.029947 0.017049 -0.013707 0.32012 18.06206 20.68118 -0.032036 -0.031049 0.023345 6.26386 9.89024 18.46874 0.011095 0.011946 -0.003292 6.44647 23.44416 13.40533 -0.011433 -0.007126 0.000821 0.18524 2.37118 11.24580 0.015449 -0.002315 0.007030 -0.51309 11.62206 15.38741 -0.018421 -0.005338 0.007363 4.91874 23.59851 13.56441 -0.006638 0.011353 0.004730 1.04174 1.62530 12.38137 -0.006316 0.013577 -0.009104 0.62893 12.64623 15.03742 -0.005512 -0.007383 -0.008307 0.00449 21.24147 11.79963 0.003371 -0.006497 -0.009696 7.75576 4.33063 13.83565 0.003546 -0.000390 -0.025328 -0.48354 13.88050 21.16367 0.012709 0.011356 -0.008306 6.56253 14.58411 16.75197 0.004804 0.018542 -0.002753 0.20443 21.09524 13.33738 -0.000876 -0.008562 0.001202 7.40982 4.22988 12.30717 -0.018320 -0.019311 -0.012229 -0.16585 15.29906 20.58391 0.007563 0.000841 0.001638 6.18300 13.07085 16.98011 0.014873 0.008818 0.014438 1.17485 20.95386 9.08452 -0.008372 0.015152 -0.002153 5.04726 17.50675 16.88133 0.005686 -0.003258 -0.003861 1.90691 19.90882 8.15952 -0.013069 0.001434 -0.014915 3.60259 18.01928 17.24989 0.011510 -0.003008 0.003805 6.84566 1.52841 13.74716 0.002831 -0.001630 0.009021 7.33032 0.02807 13.78572 0.001834 0.001084 -0.005970 6.08464 6.45105 18.43135 0.009081 0.001250 0.001545 1.02236 8.80788 19.66358 0.002004 -0.001507 0.014554 5.80679 8.01997 18.50418 -0.000302 0.001961 -0.007128 1.24158 7.19248 19.96050 0.001916 0.006185 0.005883 1.64192 2.21928 17.73142 -0.000949 -0.002417 -0.000954 0.83339 1.58415 16.51128 -0.000792 0.003966 -0.010512 3.74870 23.13342 18.28845 0.017509 -0.004138 -0.017115 5.20930 22.62319 18.46874 0.011095 0.011946 -0.003292 -1.56764 24.35501 15.38741 -0.018421 -0.005338 0.007363 -0.42563 25.37919 15.03742 -0.005512 -0.007383 -0.008307 7.61709 1.85116 16.75197 0.004804 0.018542 -0.002753 7.23756 0.33789 16.98011 0.014873 0.008818 0.014438 6.10182 4.77380 16.88133 0.005686 -0.003258 -0.003861 4.65714 5.28633 17.24989 0.011510 -0.003008 0.003805 8.91770 7.89633 9.18392 0.002331 0.013292 -0.000743 4.73635 9.89921 10.31287 0.000292 0.004769 0.003771 5.82284 6.65679 14.09113 0.001302 -0.001133 -0.006115 1.92562 18.96598 11.24981 0.002090 0.000879 -0.008555 5.73317 2.56518 18.89186 0.000689 -0.001153 0.000576 7.86314 20.62928 9.18392 0.002331 0.013292 -0.000743 -0.81460 17.45762 16.66683 0.006735 -0.003932 -0.006429 3.68180 22.63217 10.31287 0.000292 0.004769 0.003771 2.79095 15.68007 15.31775 0.001469 0.005634 0.000297 4.76828 19.38974 14.09113 0.001302 -0.001133 -0.006115 2.98018 6.23302 11.24981 0.002090 0.000879 -0.008555 4.67861 15.29813 18.89186 0.000689 -0.001153 0.000576 1.79902 12.69426 18.98799 0.000513 0.000913 -0.003230 0.23996 4.72467 16.66683 0.006735 -0.003932 -0.006429 3.84550 2.94711 15.31775 0.001469 0.005634 0.000297 0.74446 25.42722 18.98799 0.000513 0.000913 -0.003230 1.60777 9.76798 10.34444 0.005468 0.000112 -0.001707 7.71410 10.33683 11.23167 0.004315 -0.003245 0.003885 3.10388 5.99752 15.61804 -0.005049 0.002899 0.003685 4.69386 19.65344 9.65738 -0.004285 -0.010376 -0.004516 2.81280 3.61006 18.34956 0.009481 -0.001236 0.001456 0.55321 22.50094 10.34444 0.005468 0.000112 -0.001707 5.96312 16.18410 15.51608 -0.000045 -0.004776 0.003799 6.65955 23.06979 11.23167 0.004315 -0.003245 0.003885 -0.16425 14.90904 14.49097 -0.001944 0.004349 0.009358 2.04932 18.73047 15.61804 -0.005049 0.002899 0.003685 5.74842 6.92048 9.65738 -0.004285 -0.010376 -0.004516 1.75824 16.34302 18.34956 0.009481 -0.001236 0.001456 4.52642 12.01114 19.97337 0.001006 0.003921 -0.001741 7.01768 3.45115 15.51608 -0.000045 -0.004776 0.003799 0.89030 2.17608 14.49097 -0.001944 0.004349 0.009358 3.47186 24.74409 19.97337 0.001006 0.003921 -0.001741 ----------------------------------------------------------------------------------- total drift: 0.018397 0.057749 0.022235 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7318647383 eV energy without entropy= -1371.7318647383 energy(sigma->0) = -1371.73186474 d Force = 0.1402981E-03[-0.469E-04, 0.327E-03] d Energy = 0.1837492E-03-0.435E-04 d Force =-0.6551113E+01[-0.655E+01,-0.655E+01] d Ewald =-0.6551113E+01-0.136E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1716795E-02 (-0.3235855E-01) number of electron 1120.0000066 magnetization augmentation part 70.0702140 magnetization free energy = -0.135088226686E+04 energy without entropy= -0.135088226686E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.6568454E-03 (-0.7555850E-03) number of electron 1120.0000066 magnetization augmentation part 70.0699907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9345 0.9345 free energy = -0.135088292370E+04 energy without entropy= -0.135088292370E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3826259E-04 (-0.1835883E-04) number of electron 1120.0000066 magnetization augmentation part 70.0700242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 1.0552 1.6765 free energy = -0.135088288544E+04 energy without entropy= -0.135088288544E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4794361E-05 (-0.1308132E-04) number of electron 1120.0000066 magnetization augmentation part 70.0700451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3031 2.0649 0.9222 0.9222 free energy = -0.135088288065E+04 energy without entropy= -0.135088288065E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.4474714E-07 (-0.1703348E-05) number of electron 1120.0000066 magnetization augmentation part 70.0700451 magnetization free energy = -0.135088288060E+04 energy without entropy= -0.135088288060E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4055 2 -42.7844 3 -43.4055 4 -42.8117 5 -42.9203 6 -42.9726 7 -42.7323 8 -42.7844 9 -42.6144 10 -42.8117 11 -42.9203 12 -43.0152 13 -42.9726 14 -42.7323 15 -42.6144 16 -43.0152 17 -98.0766 18 -98.8649 19 -98.7749 20 -98.1345 21 -98.0766 22 -98.6166 23 -98.8414 24 -98.8649 25 -98.7749 26 -98.1345 27 -98.9261 28 -98.6166 29 -98.8414 30 -98.5768 31 -98.9261 32 -98.5768 33 -77.6796 34 -77.8775 35 -77.9108 36 -77.2243 37 -78.8751 38 -77.6796 39 -78.1721 40 -78.4994 41 -78.3493 42 -78.5167 43 -77.6548 44 -78.3864 45 -78.4179 46 -77.4617 47 -78.5096 48 -78.0784 49 -77.9680 50 -77.8775 51 -78.3482 52 -78.4236 53 -77.9108 54 -78.2929 55 -78.6044 56 -78.4128 57 -78.3598 58 -77.8142 59 -77.2243 60 -77.9351 61 -78.1674 62 -78.6142 63 -78.6472 64 -78.9036 65 -78.6294 66 -78.6290 67 -78.4727 68 -78.0196 69 -78.8751 70 -78.8751 71 -79.2050 72 -78.6173 73 -78.7243 74 -78.8859 75 -78.1581 76 -78.1721 77 -78.4994 78 -78.1739 79 -78.3493 80 -78.5167 81 -77.6548 82 -78.5107 83 -78.3864 84 -78.4179 85 -77.4617 86 -78.4605 87 -78.5096 88 -78.0784 89 -77.9680 90 -78.5585 91 -78.3482 92 -78.4236 93 -78.1812 94 -78.2929 95 -78.6044 96 -78.3049 97 -78.4128 98 -78.3598 99 -77.8142 100 -78.4073 101 -77.9351 102 -78.1674 103 -77.9150 104 -78.6142 105 -78.8552 106 -78.4802 107 -78.6586 108 -78.6472 109 -78.9036 110 -78.6294 111 -78.7435 112 -78.6290 113 -78.4727 114 -78.0196 115 -78.9229 116 -78.8751 117 -79.2050 118 -79.1972 119 -78.6173 120 -78.7243 121 -78.8859 122 -78.6746 123 -78.1581 124 -78.6733 125 -78.1739 126 -78.5107 127 -78.4605 128 -78.5585 129 -78.1812 130 -78.3049 131 -78.4073 132 -77.9150 133 -78.8552 134 -78.4802 135 -78.6586 136 -78.7435 137 -78.9229 138 -79.1972 139 -78.6746 140 -78.6733 141 -42.6285 142 -42.1926 143 -41.8917 144 -42.3021 145 -41.9250 146 -42.1416 147 -41.4345 148 -41.6512 149 -42.4064 150 -42.4023 151 -41.8982 152 -41.9270 153 -41.7525 154 -42.4023 155 -41.8321 156 -41.2100 157 -42.6285 158 -42.1739 159 -42.4331 160 -42.1926 161 -42.1465 162 -42.4926 163 -41.6604 164 -42.1598 165 -42.8494 166 -42.1502 167 -42.1541 168 -41.7948 169 -41.6527 170 -42.2579 171 -41.8917 172 -42.6404 173 -42.3021 174 -42.2988 175 -41.4859 176 -42.8007 177 -42.1745 178 -40.9240 179 -41.9250 180 -42.1416 181 -41.4345 182 -41.7943 183 -41.6512 184 -42.4064 185 -42.4023 186 -42.3261 187 -41.8982 188 -41.9270 189 -41.7525 190 -42.1590 191 -42.4023 192 -41.8321 193 -41.2100 194 -42.3362 195 -42.1739 196 -42.4331 197 -42.6449 198 -42.1465 199 -42.4926 200 -42.7876 201 -41.6604 202 -42.1598 203 -42.8494 204 -42.2044 205 -42.1502 206 -42.1541 207 -41.7948 208 -41.9631 209 -41.6527 210 -42.2327 211 -42.2579 212 -42.2463 213 -42.6404 214 -42.2988 215 -41.4859 216 -42.8007 217 -42.1745 218 -40.9240 219 -41.7943 220 -42.3261 221 -42.1590 222 -42.3362 223 -42.6449 224 -42.7876 225 -42.2044 226 -41.9631 227 -42.2327 228 -42.2463 229 -39.3013 230 -38.5977 231 -38.8208 232 -38.7051 233 -38.7954 234 -39.3013 235 -39.0937 236 -38.5977 237 -38.8079 238 -38.8208 239 -38.7051 240 -38.7954 241 -38.7997 242 -39.0937 243 -38.8079 244 -38.7997 245 -96.5888 246 -96.3999 247 -97.0568 248 -96.7478 249 -96.7022 250 -96.5888 251 -97.4169 252 -96.3999 253 -97.2758 254 -97.0568 255 -96.7478 256 -96.7022 257 -96.1595 258 -97.4169 259 -97.2758 260 -96.1595 E-fermi : -3.4056 XC(G=0): -4.1910 alpha+bet : -3.4415 Fermi energy: -3.4055783434 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0044 2.00000 2 -32.0044 2.00000 3 -31.8118 2.00000 4 -31.8118 2.00000 5 -31.5497 2.00000 6 -31.5497 2.00000 7 -31.5432 2.00000 8 -31.5432 2.00000 9 -31.5332 2.00000 10 -31.5332 2.00000 11 -31.5210 2.00000 12 -31.5210 2.00000 13 -31.4285 2.00000 14 -31.4285 2.00000 15 -31.3196 2.00000 16 -31.3196 2.00000 17 -27.3260 2.00000 18 -27.3260 2.00000 19 -27.2675 2.00000 20 -27.2675 2.00000 21 -27.2448 2.00000 22 -27.2448 2.00000 23 -27.1172 2.00000 24 -27.1172 2.00000 25 -27.0156 2.00000 26 -27.0156 2.00000 27 -26.9483 2.00000 28 -26.9483 2.00000 29 -26.4908 2.00000 30 -26.4908 2.00000 31 -26.4127 2.00000 32 -26.4127 2.00000 33 -23.8750 2.00000 34 -23.8750 2.00000 35 -23.8375 2.00000 36 -23.8375 2.00000 37 -23.7373 2.00000 38 -23.7372 2.00000 39 -23.6879 2.00000 40 -23.6871 2.00000 41 -23.6098 2.00000 42 -23.6090 2.00000 43 -23.5667 2.00000 44 -23.5662 2.00000 45 -23.4993 2.00000 46 -23.4986 2.00000 47 -23.4493 2.00000 48 -23.4487 2.00000 49 -23.4447 2.00000 50 -23.4423 2.00000 51 -23.4348 2.00000 52 -23.4297 2.00000 53 -23.4050 2.00000 54 -23.4020 2.00000 55 -23.3710 2.00000 56 -23.3708 2.00000 57 -23.3250 2.00000 58 -23.3250 2.00000 59 -23.2871 2.00000 60 -23.2867 2.00000 61 -23.2678 2.00000 62 -23.2672 2.00000 63 -23.2549 2.00000 64 -23.2535 2.00000 65 -23.2473 2.00000 66 -23.2473 2.00000 67 -23.1778 2.00000 68 -23.1764 2.00000 69 -23.1746 2.00000 70 -23.1732 2.00000 71 -23.1005 2.00000 72 -23.1004 2.00000 73 -23.0799 2.00000 74 -23.0798 2.00000 75 -23.0635 2.00000 76 -23.0631 2.00000 77 -23.0549 2.00000 78 -23.0546 2.00000 79 -23.0426 2.00000 80 -23.0425 2.00000 81 -23.0399 2.00000 82 -23.0391 2.00000 83 -23.0056 2.00000 84 -23.0053 2.00000 85 -22.9939 2.00000 86 -22.9937 2.00000 87 -22.9794 2.00000 88 -22.9788 2.00000 89 -22.9567 2.00000 90 -22.9567 2.00000 91 -22.9177 2.00000 92 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-.479E+02 0.313E-12 0.909E-12 0.546E-11 -.112E+03 0.928E+02 0.479E+02 -.140E-01 0.244E-02 0.334E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.42642 15.11523 10.25472 -0.030100 0.034060 0.023971 -0.37511 6.29453 12.71074 0.002470 0.006429 0.002556 2.48098 2.38227 10.25472 -0.030100 0.034060 0.023971 1.49089 10.13128 15.95898 0.012357 -0.003780 -0.011335 5.94767 15.32541 9.81703 -0.013875 -0.019980 0.024919 8.38408 7.57117 18.87049 -0.008294 0.000442 -0.015449 3.73670 12.76710 12.80675 -0.002382 -0.006076 -0.002088 -1.42967 19.02748 12.71074 0.002470 0.006429 0.002556 8.05597 13.97390 18.86185 0.002263 0.005662 0.007902 0.43633 22.86423 15.95898 0.012357 -0.003780 -0.011335 7.00223 2.59246 9.81703 -0.013875 -0.019980 0.024919 6.18706 10.21870 15.94751 -0.005740 -0.012849 -0.000393 7.32952 20.30412 18.87049 -0.008294 0.000442 -0.015449 4.79126 0.03414 12.80675 -0.002382 -0.006076 -0.002088 9.11053 1.24094 18.86185 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1.05934 8.50808 11.79964 0.002480 -0.008481 -0.006694 6.70135 17.06247 13.83553 0.003533 -0.000432 -0.022217 0.57164 1.14791 21.16402 0.011602 0.012864 -0.006230 1.25884 8.36156 13.33754 -0.000789 -0.007576 0.001404 6.35489 16.96237 12.30716 -0.014095 -0.014885 -0.007757 0.88940 2.56662 20.58347 0.005634 -0.003291 0.004023 2.22870 8.22088 9.08384 -0.007657 0.010141 -0.003844 2.96009 7.17604 8.15788 -0.012723 0.001901 -0.014290 0.60243 24.33958 11.61012 -0.006531 -0.005488 -0.000303 5.79135 14.26075 13.74837 0.001381 -0.002293 0.006869 0.28150 24.45305 13.13498 0.001921 -0.003680 -0.007653 6.27591 12.76055 13.78512 -0.000860 0.004071 -0.009483 5.03017 19.18384 18.43169 0.008794 0.000852 0.000316 -0.03258 21.54104 19.66477 0.001284 -0.002961 0.014745 4.75225 20.75278 18.50409 -0.001257 0.002602 -0.007448 0.18741 19.92548 19.96022 0.003913 0.003500 0.007150 5.95772 19.87837 11.25972 -0.001076 0.003586 0.007366 1.85569 5.46241 14.10745 0.003715 0.006816 0.004793 6.02962 13.16669 20.47909 0.001231 0.007782 -0.000530 0.58806 14.95196 17.73132 -0.001529 -0.001138 0.002105 6.67080 21.17015 11.84115 -0.002149 -0.002278 0.003012 1.06220 4.17033 13.64065 0.003616 0.006951 -0.002659 6.50779 14.66408 20.92117 0.004598 -0.015208 -0.009351 -0.22050 14.31727 16.51146 -0.003069 0.002419 -0.011718 1.60368 20.53722 16.53307 -0.004739 -0.006400 0.004324 6.11155 4.87838 8.86501 0.017889 -0.018549 -0.019383 1.48734 18.27156 19.70472 0.001790 0.005887 0.011666 4.80307 10.40031 18.28841 0.015438 -0.000497 -0.014563 0.41771 20.84754 17.49817 0.014239 0.001326 0.020193 7.53346 4.56181 8.32365 0.026208 0.013671 -0.013763 0.32032 18.06205 20.68109 -0.021746 -0.021117 0.018684 6.26394 9.89031 18.46886 0.004854 0.012864 -0.006181 6.44616 23.44323 13.40548 -0.008878 -0.007110 -0.002567 0.18390 2.37242 11.24587 0.017621 -0.000827 0.007164 -0.51321 11.62234 15.38704 -0.005598 -0.005495 0.003230 4.91859 23.59868 13.56508 -0.009337 0.010342 0.001235 1.04072 1.62785 12.38271 -0.007889 0.014664 -0.015223 0.62932 12.64609 15.03704 -0.004741 -0.007388 -0.008233 0.00478 21.24103 11.79964 0.002480 -0.008481 -0.006694 7.75591 4.32952 13.83553 0.003533 -0.000432 -0.022217 -0.48292 13.88086 21.16402 0.011602 0.012864 -0.006230 6.56250 14.58398 16.75250 0.004371 0.019621 -0.004790 0.20428 21.09451 13.33754 -0.000789 -0.007576 0.001404 7.40945 4.22941 12.30716 -0.014095 -0.014885 -0.007757 -0.16516 15.29958 20.58347 0.005634 -0.003291 0.004023 6.18335 13.07069 16.98038 0.010448 0.002673 0.010765 1.17414 20.95384 9.08384 -0.007657 0.010141 -0.003844 5.04724 17.50616 16.88131 0.007241 -0.002806 -0.003509 1.90553 19.90899 8.15788 -0.012723 0.001901 -0.014290 3.60299 18.01891 17.25035 0.007279 -0.002034 0.003360 6.84591 1.52779 13.74837 0.001381 -0.002293 0.006869 7.33047 0.02760 13.78512 -0.000860 0.004071 -0.009483 6.08473 6.45088 18.43169 0.008794 0.000852 0.000316 1.02198 8.80809 19.66477 0.001284 -0.002961 0.014745 5.80681 8.01982 18.50409 -0.001257 0.002602 -0.007448 1.24197 7.19252 19.96022 0.003913 0.003500 0.007150 1.64262 2.21901 17.73132 -0.001529 -0.001138 0.002105 0.83406 1.58432 16.51146 -0.003069 0.002419 -0.011718 3.74851 23.13327 18.28841 0.015438 -0.000497 -0.014563 5.20939 22.62326 18.46886 0.004854 0.012864 -0.006181 -1.56777 24.35529 15.38704 -0.005598 -0.005495 0.003230 -0.42524 25.37904 15.03704 -0.004741 -0.007388 -0.008233 7.61705 1.85103 16.75250 0.004371 0.019621 -0.004790 7.23791 0.33773 16.98038 0.010448 0.002673 0.010765 6.10179 4.77321 16.88131 0.007241 -0.002806 -0.003509 4.65755 5.28595 17.25035 0.007279 -0.002034 0.003360 8.91679 7.89716 9.18411 0.003110 0.012411 -0.000413 4.73626 9.89934 10.31312 0.000302 0.004489 0.003216 5.82291 6.65665 14.09121 0.001109 -0.001147 -0.006690 1.92567 18.96633 11.24934 0.001997 0.000514 -0.008038 5.73319 2.56490 18.89207 0.001909 -0.000482 0.001680 7.86223 20.63011 9.18411 0.003110 0.012411 -0.000413 -0.81446 17.45756 16.66633 0.006526 -0.005146 -0.006300 3.68170 22.63230 10.31312 0.000302 0.004489 0.003216 2.79092 15.68017 15.31762 0.001850 0.005778 0.000753 4.76835 19.38961 14.09121 0.001109 -0.001147 -0.006690 2.98023 6.23338 11.24934 0.001997 0.000514 -0.008038 4.67863 15.29785 18.89207 0.001909 -0.000482 0.001680 1.79939 12.69382 18.98747 -0.000363 0.001685 -0.001378 0.24010 4.72460 16.66633 0.006526 -0.005146 -0.006300 3.84548 2.94722 15.31762 0.001850 0.005778 0.000753 0.74483 25.42677 18.98747 -0.000363 0.001685 -0.001378 1.60780 9.76749 10.34487 0.006062 0.000173 -0.003309 7.71397 10.33630 11.23182 0.004613 -0.001748 0.003783 3.10384 5.99763 15.61807 -0.005241 0.003299 0.003339 4.69375 19.65322 9.65755 -0.003798 -0.008964 -0.004136 2.81320 3.61025 18.34956 0.008708 -0.001994 0.000625 0.55324 22.50044 10.34487 0.006062 0.000173 -0.003309 5.96325 16.18347 15.51607 -0.001162 -0.003794 0.004113 6.65941 23.06926 11.23182 0.004613 -0.001748 0.003783 -0.16423 14.90927 14.49094 -0.001653 0.003225 0.011372 2.04928 18.73059 15.61807 -0.005241 0.003299 0.003339 5.74831 6.92026 9.65755 -0.003798 -0.008964 -0.004136 1.75864 16.34320 18.34956 0.008708 -0.001994 0.000625 4.52679 12.01129 19.97350 -0.000496 0.003355 -0.001553 7.01781 3.45051 15.51607 -0.001162 -0.003794 0.004113 0.89033 2.17631 14.49094 -0.001653 0.003225 0.011372 3.47224 24.74425 19.97350 -0.000496 0.003355 -0.001553 ----------------------------------------------------------------------------------- total drift: -0.007381 0.055870 0.027284 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7331566679 eV energy without entropy= -1371.7331566679 energy(sigma->0) = -1371.73315667 d Force = 0.1327764E-02[ 0.106E-02, 0.160E-02] d Energy = 0.1291930E-02 0.358E-04 d Force = 0.9513820E+01[ 0.952E+01, 0.951E+01] d Ewald = 0.9513820E+01-0.629E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001292 1 .order -0.001328 -0.001596 -0.001060 (g-gl).g = 0.993E-02 g.g = 0.795E-02 gl.gl = 0.786E-02 g(Force) = 0.795E-02 g(Stress)= 0.000E+00 ortho = 0.276E-03 gamma = 1.26369 trial = 0.19223 opt step = 0.57238 (harmonic = 0.57238) maximal distance =0.00758907 next E = -1371.734240 (d E = -0.00238) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8646169E-03 (-0.1266113E+00) number of electron 1120.0000063 magnetization augmentation part 70.0702375 magnetization free energy = -0.135088374526E+04 energy without entropy= -0.135088374526E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2580239E-02 (-0.2979956E-02) number of electron 1120.0000063 magnetization augmentation part 70.0699171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 0.9435 free energy = -0.135088632550E+04 energy without entropy= -0.135088632550E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1503583E-03 (-0.7401146E-04) number of electron 1120.0000063 magnetization augmentation part 70.0699148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3709 1.0380 1.7039 free energy = -0.135088617514E+04 energy without entropy= -0.135088617514E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1760620E-04 (-0.5545418E-04) number of electron 1120.0000063 magnetization augmentation part 70.0699170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3038 2.0663 0.9226 0.9226 free energy = -0.135088615754E+04 energy without entropy= -0.135088615754E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2759625E-05 (-0.8314253E-05) number of electron 1120.0000063 magnetization augmentation part 70.0699170 magnetization free energy = -0.135088615478E+04 energy without entropy= -0.135088615478E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4059 2 -42.7834 3 -43.4059 4 -42.8111 5 -42.9208 6 -42.9765 7 -42.7356 8 -42.7834 9 -42.6140 10 -42.8111 11 -42.9208 12 -43.0146 13 -42.9765 14 -42.7356 15 -42.6140 16 -43.0146 17 -98.0735 18 -98.8659 19 -98.7733 20 -98.1329 21 -98.0735 22 -98.6161 23 -98.8418 24 -98.8659 25 -98.7733 26 -98.1329 27 -98.9259 28 -98.6161 29 -98.8418 30 -98.5791 31 -98.9259 32 -98.5791 33 -77.6796 34 -77.8777 35 -77.9100 36 -77.2201 37 -78.8755 38 -77.6796 39 -78.1691 40 -78.4999 41 -78.3491 42 -78.5151 43 -77.6511 44 -78.3874 45 -78.4152 46 -77.4563 47 -78.5136 48 -78.0803 49 -77.9764 50 -77.8777 51 -78.3485 52 -78.4273 53 -77.9100 54 -78.2927 55 -78.6034 56 -78.4100 57 -78.3552 58 -77.8110 59 -77.2201 60 -77.9367 61 -78.1656 62 -78.6135 63 -78.6453 64 -78.9022 65 -78.6293 66 -78.6275 67 -78.4742 68 -78.0182 69 -78.8755 70 -78.8764 71 -79.1994 72 -78.6162 73 -78.7230 74 -78.8827 75 -78.1565 76 -78.1691 77 -78.4999 78 -78.1766 79 -78.3491 80 -78.5151 81 -77.6511 82 -78.5098 83 -78.3874 84 -78.4152 85 -77.4563 86 -78.4544 87 -78.5136 88 -78.0803 89 -77.9764 90 -78.5658 91 -78.3485 92 -78.4273 93 -78.1823 94 -78.2927 95 -78.6034 96 -78.3043 97 -78.4100 98 -78.3552 99 -77.8110 100 -78.4066 101 -77.9367 102 -78.1656 103 -77.9170 104 -78.6135 105 -78.8556 106 -78.4848 107 -78.6600 108 -78.6453 109 -78.9022 110 -78.6293 111 -78.7451 112 -78.6275 113 -78.4742 114 -78.0182 115 -78.9244 116 -78.8764 117 -79.1994 118 -79.1958 119 -78.6162 120 -78.7230 121 -78.8827 122 -78.6753 123 -78.1565 124 -78.6752 125 -78.1766 126 -78.5098 127 -78.4544 128 -78.5658 129 -78.1823 130 -78.3043 131 -78.4066 132 -77.9170 133 -78.8556 134 -78.4848 135 -78.6600 136 -78.7451 137 -78.9244 138 -79.1958 139 -78.6753 140 -78.6752 141 -42.6247 142 -42.1940 143 -41.8925 144 -42.3053 145 -41.9228 146 -42.1398 147 -41.4337 148 -41.6506 149 -42.4063 150 -42.4079 151 -41.8958 152 -41.9334 153 -41.7569 154 -42.3985 155 -41.8316 156 -41.1991 157 -42.6247 158 -42.1766 159 -42.4262 160 -42.1940 161 -42.1492 162 -42.4835 163 -41.6567 164 -42.1604 165 -42.8489 166 -42.1509 167 -42.1491 168 -41.7898 169 -41.6490 170 -42.2567 171 -41.8925 172 -42.6383 173 -42.3053 174 -42.2957 175 -41.4899 176 -42.8014 177 -42.1788 178 -40.9255 179 -41.9228 180 -42.1398 181 -41.4337 182 -41.7958 183 -41.6506 184 -42.4063 185 -42.4079 186 -42.3287 187 -41.8958 188 -41.9334 189 -41.7569 190 -42.1638 191 -42.3985 192 -41.8316 193 -41.1991 194 -42.3368 195 -42.1766 196 -42.4262 197 -42.6374 198 -42.1492 199 -42.4835 200 -42.7871 201 -41.6567 202 -42.1604 203 -42.8489 204 -42.2061 205 -42.1509 206 -42.1491 207 -41.7898 208 -41.9685 209 -41.6490 210 -42.2342 211 -42.2567 212 -42.2503 213 -42.6383 214 -42.2957 215 -41.4899 216 -42.8014 217 -42.1788 218 -40.9255 219 -41.7958 220 -42.3287 221 -42.1638 222 -42.3368 223 -42.6374 224 -42.7871 225 -42.2061 226 -41.9685 227 -42.2342 228 -42.2503 229 -39.3009 230 -38.5977 231 -38.8203 232 -38.7037 233 -38.7947 234 -39.3009 235 -39.0947 236 -38.5977 237 -38.8088 238 -38.8203 239 -38.7037 240 -38.7947 241 -38.7982 242 -39.0947 243 -38.8088 244 -38.7982 245 -96.5901 246 -96.3996 247 -97.0565 248 -96.7467 249 -96.7017 250 -96.5901 251 -97.4178 252 -96.3996 253 -97.2785 254 -97.0565 255 -96.7467 256 -96.7017 257 -96.1597 258 -97.4178 259 -97.2785 260 -96.1597 E-fermi : -3.4068 XC(G=0): -4.1931 alpha+bet : -3.4415 Fermi energy: -3.4067910517 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0040 2.00000 2 -32.0040 2.00000 3 -31.8127 2.00000 4 -31.8127 2.00000 5 -31.5492 2.00000 6 -31.5492 2.00000 7 -31.5440 2.00000 8 -31.5440 2.00000 9 -31.5320 2.00000 10 -31.5320 2.00000 11 -31.5202 2.00000 12 -31.5202 2.00000 13 -31.4271 2.00000 14 -31.4271 2.00000 15 -31.3195 2.00000 16 -31.3195 2.00000 17 -27.3260 2.00000 18 -27.3260 2.00000 19 -27.2670 2.00000 20 -27.2670 2.00000 21 -27.2438 2.00000 22 -27.2438 2.00000 23 -27.1122 2.00000 24 -27.1122 2.00000 25 -27.0137 2.00000 26 -27.0136 2.00000 27 -26.9472 2.00000 28 -26.9471 2.00000 29 -26.4938 2.00000 30 -26.4938 2.00000 31 -26.4207 2.00000 32 -26.4207 2.00000 33 -23.8714 2.00000 34 -23.8714 2.00000 35 -23.8310 2.00000 36 -23.8310 2.00000 37 -23.7386 2.00000 38 -23.7385 2.00000 39 -23.6891 2.00000 40 -23.6884 2.00000 41 -23.6068 2.00000 42 -23.6060 2.00000 43 -23.5650 2.00000 44 -23.5646 2.00000 45 -23.4984 2.00000 46 -23.4977 2.00000 47 -23.4476 2.00000 48 -23.4475 2.00000 49 -23.4461 2.00000 50 -23.4444 2.00000 51 -23.4363 2.00000 52 -23.4317 2.00000 53 -23.4041 2.00000 54 -23.4013 2.00000 55 -23.3714 2.00000 56 -23.3713 2.00000 57 -23.3272 2.00000 58 -23.3272 2.00000 59 -23.2858 2.00000 60 -23.2855 2.00000 61 -23.2677 2.00000 62 -23.2670 2.00000 63 -23.2554 2.00000 64 -23.2540 2.00000 65 -23.2488 2.00000 66 -23.2487 2.00000 67 -23.1777 2.00000 68 -23.1766 2.00000 69 -23.1746 2.00000 70 -23.1735 2.00000 71 -23.1006 2.00000 72 -23.1005 2.00000 73 -23.0759 2.00000 74 -23.0758 2.00000 75 -23.0648 2.00000 76 -23.0645 2.00000 77 -23.0535 2.00000 78 -23.0533 2.00000 79 -23.0434 2.00000 80 -23.0433 2.00000 81 -23.0416 2.00000 82 -23.0407 2.00000 83 -23.0067 2.00000 84 -23.0064 2.00000 85 -22.9930 2.00000 86 -22.9929 2.00000 87 -22.9787 2.00000 88 -22.9782 2.00000 89 -22.9516 2.00000 90 -22.9515 2.00000 91 -22.9213 2.00000 92 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-.486E+02 0.277E-12 -.853E-12 0.909E-12 -.113E+03 0.927E+02 0.485E+02 -.250E-01 0.768E-02 0.784E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.42568 15.11490 10.25500 -0.043308 0.044869 0.026227 -0.37475 6.29352 12.71057 -0.001878 0.004574 0.000948 2.48024 2.38194 10.25500 -0.043308 0.044869 0.026227 1.49115 10.13091 15.95896 0.009927 -0.002932 -0.009406 5.94654 15.32557 9.81625 -0.018981 -0.019623 0.025248 8.38366 7.57092 18.86960 0.000802 0.003229 -0.007104 3.73698 12.76736 12.80674 -0.001410 -0.011062 -0.009563 -1.42931 19.02647 12.71057 -0.001878 0.004574 0.000948 8.05623 13.97407 18.86236 0.003739 0.005585 0.009319 0.43659 22.86386 15.95896 0.009927 -0.002932 -0.009406 7.00110 2.59262 9.81625 -0.018981 -0.019623 0.025248 6.18738 10.21877 15.94722 -0.009175 -0.015587 0.001921 7.32910 20.30387 18.86960 0.000802 0.003229 -0.007104 4.79154 0.03440 12.80674 -0.001410 -0.011062 -0.009563 9.11079 1.24111 18.86236 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1.05990 8.50721 11.79967 0.000425 -0.012679 -0.000885 6.70165 17.06028 13.83529 0.003566 -0.001013 -0.016053 0.57287 1.14863 21.16471 0.009386 0.015891 -0.001634 1.25856 8.36012 13.33785 -0.000904 -0.005829 0.001881 6.35415 16.96144 12.30715 -0.005922 -0.006546 0.001193 0.89077 2.56764 20.58261 0.002004 -0.011256 0.008862 2.22728 8.22084 9.08251 -0.006750 0.000462 -0.007258 2.95737 7.17638 8.15463 -0.012695 0.002737 -0.013447 0.60250 24.33961 11.60922 -0.007751 -0.008823 -0.001073 5.79183 14.25953 13.75078 -0.001533 -0.003936 0.002374 0.28173 24.45247 13.13416 -0.006012 -0.012688 0.003150 6.27620 12.75962 13.78393 -0.006210 0.009819 -0.017036 5.03036 19.18352 18.43237 0.008115 0.000204 -0.002043 -0.03334 21.54146 19.66714 -0.000152 -0.006012 0.014830 4.75229 20.75249 18.50392 -0.003317 0.003830 -0.008055 0.18818 19.92557 19.95968 0.007790 -0.001873 0.009454 5.95778 19.87718 11.26004 0.000234 0.006941 0.009619 1.85571 5.46201 14.10735 0.001320 0.004083 0.001641 6.02899 13.16769 20.47965 0.005742 0.003255 -0.002744 0.58946 14.95143 17.73112 -0.002959 0.001180 0.008151 6.67028 21.16944 11.84169 -0.002260 -0.000387 0.001954 1.06244 4.16945 13.64095 0.003233 0.003690 -0.001576 6.50951 14.66297 20.92304 0.000066 0.006418 -0.002888 -0.21918 14.31761 16.51183 -0.007609 -0.000578 -0.014045 1.60247 20.53657 16.53256 -0.002662 -0.006847 0.006006 6.11102 4.87836 8.86520 0.000909 -0.001147 -0.011616 1.48797 18.27244 19.70444 0.011077 -0.003546 -0.001735 4.80270 10.40001 18.28833 0.011059 0.006811 -0.009367 0.42006 20.84939 17.50167 0.024690 0.006739 0.016514 7.53210 4.56238 8.32340 0.018312 0.007038 -0.014293 0.32073 18.06201 20.68091 -0.001778 -0.001589 0.009558 6.26412 9.89044 18.46910 -0.007527 0.014826 -0.011798 6.44555 23.44141 13.40577 -0.004180 -0.007187 -0.008886 0.18127 2.37485 11.24600 0.021133 0.002610 0.008062 -0.51347 11.62289 15.38630 0.019568 -0.006052 -0.005040 4.91830 23.59900 13.56640 -0.014848 0.008084 -0.005494 1.03869 1.63289 12.38535 -0.011515 0.017319 -0.025659 0.63010 12.64580 15.03630 -0.003482 -0.007958 -0.008332 0.00534 21.24017 11.79967 0.000425 -0.012679 -0.000885 7.75621 4.32733 13.83529 0.003566 -0.001013 -0.016053 -0.48169 13.88158 21.16471 0.009386 0.015891 -0.001634 6.56242 14.58372 16.75355 0.003291 0.021723 -0.008620 0.20400 21.09307 13.33785 -0.000904 -0.005829 0.001881 7.40871 4.22848 12.30715 -0.005922 -0.006546 0.001193 -0.16379 15.30059 20.58261 0.002004 -0.011256 0.008862 6.18405 13.07037 16.98094 0.001513 -0.009629 0.003829 1.17272 20.95380 9.08251 -0.006750 0.000462 -0.007258 5.04719 17.50500 16.88126 0.010160 -0.001992 -0.002345 1.90281 19.90933 8.15463 -0.012695 0.002737 -0.013447 3.60379 18.01817 17.25125 -0.001094 -0.000072 0.002306 6.84639 1.52657 13.75078 -0.001533 -0.003936 0.002374 7.33076 0.02667 13.78393 -0.006210 0.009819 -0.017036 6.08492 6.45056 18.43237 0.008115 0.000204 -0.002043 1.02122 8.80850 19.66714 -0.000152 -0.006012 0.014830 5.80685 8.01954 18.50392 -0.003317 0.003830 -0.008055 1.24274 7.19261 19.95968 0.007790 -0.001873 0.009454 1.64401 2.21848 17.73112 -0.002959 0.001180 0.008151 0.83538 1.58466 16.51183 -0.007609 -0.000578 -0.014045 3.74814 23.13297 18.28833 0.011059 0.006811 -0.009367 5.20956 22.62340 18.46910 -0.007527 0.014826 -0.011798 -1.56803 24.35584 15.38630 0.019568 -0.006052 -0.005040 -0.42446 25.37876 15.03630 -0.003482 -0.007958 -0.008332 7.61698 1.85077 16.75355 0.003291 0.021723 -0.008620 7.23861 0.33742 16.98094 0.001513 -0.009629 0.003829 6.10175 4.77205 16.88126 0.010160 -0.001992 -0.002345 4.65835 5.28521 17.25125 -0.001094 -0.000072 0.002306 8.91499 7.89879 9.18449 0.004190 0.009823 0.000184 4.73607 9.89959 10.31363 0.000290 0.004124 0.001963 5.82304 6.65640 14.09137 0.000940 -0.000808 -0.006832 1.92576 18.96704 11.24841 0.000793 -0.000607 -0.007431 5.73323 2.56435 18.89250 0.003969 0.001597 0.003574 7.86043 20.63175 9.18449 0.004190 0.009823 0.000184 -0.81417 17.45743 16.66533 0.006476 -0.006394 -0.006063 3.68151 22.63255 10.31363 0.000290 0.004124 0.001963 2.79087 15.68039 15.31737 0.002181 0.005780 0.001867 4.76848 19.38935 14.09137 0.000940 -0.000808 -0.006832 2.98032 6.23409 11.24841 0.000793 -0.000607 -0.007431 4.67867 15.29730 18.89250 0.003969 0.001597 0.003574 1.80012 12.69293 18.98643 -0.002847 0.003359 0.002289 0.24039 4.72448 16.66533 0.006476 -0.006394 -0.006063 3.84543 2.94743 15.31737 0.002181 0.005780 0.001867 0.74556 25.42589 18.98643 -0.002847 0.003359 0.002289 1.60785 9.76651 10.34572 0.006978 -0.000056 -0.005697 7.71370 10.33525 11.23213 0.004614 0.000580 0.003714 3.10376 5.99786 15.61812 -0.006046 0.002549 0.002226 4.69352 19.65278 9.65789 -0.003373 -0.007629 -0.002827 2.81400 3.61061 18.34956 0.008509 -0.002565 -0.001814 0.55329 22.49947 10.34572 0.006978 -0.000056 -0.005697 5.96349 16.18221 15.51606 -0.002553 -0.004289 0.005290 6.65914 23.06821 11.23213 0.004614 0.000580 0.003714 -0.16418 14.90972 14.49088 -0.001339 0.001180 0.015653 2.04920 18.73082 15.61812 -0.006046 0.002549 0.002226 5.74808 6.91982 9.65789 -0.003373 -0.007629 -0.002827 1.75944 16.34356 18.34956 0.008509 -0.002565 -0.001814 4.52753 12.01160 19.97376 -0.003262 0.003288 -0.001032 7.01805 3.44925 15.51606 -0.002553 -0.004289 0.005290 0.89038 2.17676 14.49088 -0.001339 0.001180 0.015653 3.47297 24.74455 19.97376 -0.003262 0.003288 -0.001032 ----------------------------------------------------------------------------------- total drift: 0.002608 0.058024 0.025285 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7343644455 eV energy without entropy= -1371.7343644455 energy(sigma->0) = -1371.73436445 d Force = 0.1219652E-02[ 0.344E-03, 0.210E-02] d Energy = 0.1207778E-02 0.119E-04 d Force = 0.1883068E+02[ 0.188E+02, 0.188E+02] d Ewald = 0.1883068E+02-0.977E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1530047E-02 (-0.1711832E-01) number of electron 1120.0000063 magnetization augmentation part 70.0709149 magnetization free energy = -0.135088768758E+04 energy without entropy= -0.135088768758E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3526740E-03 (-0.4081962E-03) number of electron 1120.0000063 magnetization augmentation part 70.0707202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 1.0316 free energy = -0.135088804026E+04 energy without entropy= -0.135088804026E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2478399E-04 (-0.9473680E-05) number of electron 1120.0000063 magnetization augmentation part 70.0707703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 1.0702 1.6929 free energy = -0.135088801547E+04 energy without entropy= -0.135088801547E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.5434311E-05 (-0.4868853E-05) number of electron 1120.0000063 magnetization augmentation part 70.0707703 magnetization free energy = -0.135088801004E+04 energy without entropy= -0.135088801004E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4065 2 -42.7855 3 -43.4065 4 -42.8110 5 -42.9196 6 -42.9753 7 -42.7382 8 -42.7855 9 -42.6131 10 -42.8110 11 -42.9196 12 -43.0155 13 -42.9753 14 -42.7382 15 -42.6131 16 -43.0155 17 -98.0737 18 -98.8657 19 -98.7728 20 -98.1320 21 -98.0737 22 -98.6170 23 -98.8424 24 -98.8657 25 -98.7728 26 -98.1320 27 -98.9248 28 -98.6170 29 -98.8424 30 -98.5792 31 -98.9248 32 -98.5792 33 -77.6801 34 -77.8800 35 -77.9048 36 -77.2220 37 -78.8772 38 -77.6801 39 -78.1696 40 -78.4999 41 -78.3501 42 -78.5118 43 -77.6511 44 -78.3883 45 -78.4184 46 -77.4585 47 -78.5089 48 -78.0761 49 -77.9756 50 -77.8800 51 -78.3513 52 -78.4299 53 -77.9048 54 -78.2932 55 -78.6011 56 -78.4130 57 -78.3582 58 -77.8070 59 -77.2220 60 -77.9375 61 -78.1691 62 -78.6137 63 -78.6465 64 -78.9035 65 -78.6292 66 -78.6265 67 -78.4710 68 -78.0175 69 -78.8772 70 -78.8765 71 -79.2010 72 -78.6180 73 -78.7238 74 -78.8826 75 -78.1566 76 -78.1696 77 -78.4999 78 -78.1740 79 -78.3501 80 -78.5118 81 -77.6511 82 -78.5099 83 -78.3883 84 -78.4184 85 -77.4585 86 -78.4542 87 -78.5089 88 -78.0761 89 -77.9756 90 -78.5617 91 -78.3513 92 -78.4299 93 -78.1831 94 -78.2932 95 -78.6011 96 -78.3061 97 -78.4130 98 -78.3582 99 -77.8070 100 -78.4062 101 -77.9375 102 -78.1691 103 -77.9181 104 -78.6137 105 -78.8573 106 -78.4846 107 -78.6584 108 -78.6465 109 -78.9035 110 -78.6292 111 -78.7444 112 -78.6265 113 -78.4710 114 -78.0175 115 -78.9245 116 -78.8765 117 -79.2010 118 -79.1967 119 -78.6180 120 -78.7238 121 -78.8826 122 -78.6747 123 -78.1566 124 -78.6752 125 -78.1740 126 -78.5099 127 -78.4542 128 -78.5617 129 -78.1831 130 -78.3061 131 -78.4062 132 -77.9181 133 -78.8573 134 -78.4846 135 -78.6584 136 -78.7444 137 -78.9245 138 -79.1967 139 -78.6747 140 -78.6752 141 -42.6266 142 -42.1955 143 -41.8907 144 -42.3030 145 -41.9264 146 -42.1389 147 -41.4339 148 -41.6488 149 -42.4088 150 -42.4095 151 -41.8947 152 -41.9377 153 -41.7560 154 -42.3983 155 -41.8221 156 -41.1932 157 -42.6266 158 -42.1775 159 -42.4306 160 -42.1955 161 -42.1456 162 -42.4887 163 -41.6590 164 -42.1655 165 -42.8511 166 -42.1535 167 -42.1468 168 -41.7898 169 -41.6483 170 -42.2559 171 -41.8907 172 -42.6400 173 -42.3030 174 -42.3022 175 -41.4908 176 -42.8000 177 -42.1780 178 -40.9241 179 -41.9264 180 -42.1389 181 -41.4339 182 -41.7975 183 -41.6488 184 -42.4088 185 -42.4095 186 -42.3257 187 -41.8947 188 -41.9377 189 -41.7560 190 -42.1646 191 -42.3983 192 -41.8221 193 -41.1932 194 -42.3389 195 -42.1775 196 -42.4306 197 -42.6421 198 -42.1456 199 -42.4887 200 -42.7901 201 -41.6590 202 -42.1655 203 -42.8511 204 -42.2003 205 -42.1535 206 -42.1468 207 -41.7898 208 -41.9696 209 -41.6483 210 -42.2330 211 -42.2559 212 -42.2514 213 -42.6400 214 -42.3022 215 -41.4908 216 -42.8000 217 -42.1780 218 -40.9241 219 -41.7975 220 -42.3257 221 -42.1646 222 -42.3389 223 -42.6421 224 -42.7901 225 -42.2003 226 -41.9696 227 -42.2330 228 -42.2514 229 -39.3010 230 -38.5986 231 -38.8214 232 -38.7048 233 -38.7942 234 -39.3010 235 -39.0941 236 -38.5986 237 -38.8099 238 -38.8214 239 -38.7048 240 -38.7942 241 -38.7974 242 -39.0941 243 -38.8099 244 -38.7974 245 -96.5907 246 -96.4009 247 -97.0570 248 -96.7453 249 -96.7010 250 -96.5907 251 -97.4186 252 -96.4009 253 -97.2794 254 -97.0570 255 -96.7453 256 -96.7010 257 -96.1594 258 -97.4186 259 -97.2794 260 -96.1594 E-fermi : -3.4085 XC(G=0): -4.1942 alpha+bet : -3.4415 Fermi energy: -3.4085341902 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0041 2.00000 2 -32.0041 2.00000 3 -31.8121 2.00000 4 -31.8121 2.00000 5 -31.5503 2.00000 6 -31.5503 2.00000 7 -31.5450 2.00000 8 -31.5450 2.00000 9 -31.5313 2.00000 10 -31.5313 2.00000 11 -31.5197 2.00000 12 -31.5197 2.00000 13 -31.4282 2.00000 14 -31.4282 2.00000 15 -31.3205 2.00000 16 -31.3205 2.00000 17 -27.3254 2.00000 18 -27.3254 2.00000 19 -27.2688 2.00000 20 -27.2688 2.00000 21 -27.2439 2.00000 22 -27.2439 2.00000 23 -27.1126 2.00000 24 -27.1126 2.00000 25 -27.0142 2.00000 26 -27.0142 2.00000 27 -26.9481 2.00000 28 -26.9481 2.00000 29 -26.4941 2.00000 30 -26.4941 2.00000 31 -26.4211 2.00000 32 -26.4211 2.00000 33 -23.8740 2.00000 34 -23.8740 2.00000 35 -23.8352 2.00000 36 -23.8351 2.00000 37 -23.7396 2.00000 38 -23.7396 2.00000 39 -23.6899 2.00000 40 -23.6892 2.00000 41 -23.6075 2.00000 42 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0.210E-01 0.128E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.42490 15.11538 10.25543 -0.034422 0.030896 0.021699 -0.37467 6.29328 12.71053 -0.003372 0.002924 0.000896 2.47946 2.38243 10.25543 -0.034422 0.030896 0.021699 1.49136 10.13076 15.95884 0.009488 -0.002573 -0.008663 5.94596 15.32537 9.81634 -0.014903 -0.012067 0.019818 8.38354 7.57089 18.86924 0.003668 0.003091 -0.006411 3.73705 12.76729 12.80661 -0.001777 -0.009205 -0.007851 -1.42923 19.02623 12.71053 -0.003372 0.002924 0.000896 8.05635 13.97419 18.86263 0.004119 0.006211 0.007835 0.43680 22.86371 15.95884 0.009488 -0.002573 -0.008663 7.00052 2.59241 9.81634 -0.014903 -0.012067 0.019818 6.18735 10.21858 15.94716 -0.008000 -0.014690 0.003641 7.32898 20.30384 18.86924 0.003668 0.003091 -0.006411 4.79161 0.03434 12.80661 -0.001777 -0.009205 -0.007851 9.11091 1.24123 18.86263 0.004119 0.006211 0.007835 5.13279 22.95154 15.94716 -0.008000 -0.014690 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6.67010 21.16922 11.84187 -0.002537 -0.008200 0.002597 1.06255 4.16924 13.64102 0.002031 -0.002157 -0.000006 6.51002 14.66273 20.92356 -0.001047 0.010036 -0.001515 -0.21888 14.31770 16.51176 -0.005685 -0.001667 -0.004696 1.60207 20.53629 16.53249 -0.002581 -0.005959 0.006835 6.11087 4.87834 8.86510 -0.012654 0.016388 -0.003582 1.48830 18.27266 19.70433 0.009950 -0.002647 -0.001119 4.80274 10.40001 18.28818 0.010234 0.006642 -0.008757 0.42107 20.85002 17.50292 0.020380 0.004643 0.019395 7.53193 4.56264 8.32314 -0.000092 -0.002851 -0.008544 0.32083 18.06199 20.68098 0.009028 0.010142 0.003976 6.26408 9.89068 18.46902 0.000749 0.015232 -0.005556 6.44532 23.44077 13.40575 -0.001539 -0.007650 -0.010948 0.18076 2.37561 11.24615 0.008605 0.012574 0.005863 -0.51329 11.62297 15.38602 0.006296 -0.005762 -0.000174 4.91802 23.59921 13.56672 -0.002231 0.009362 0.001798 1.03794 1.63461 12.38579 -0.010782 0.014634 -0.009317 0.63028 12.64561 15.03598 -0.002569 0.000189 -0.007508 0.00552 21.23975 11.79967 0.001196 -0.009176 -0.002530 7.75634 4.32666 13.83501 0.001649 -0.006656 -0.002520 -0.48120 13.88200 21.16489 0.005431 0.011377 0.005572 6.56245 14.58393 16.75375 0.004624 0.007064 0.002477 0.20390 21.09257 13.33797 0.001169 -0.002311 0.004356 7.40841 4.22812 12.30716 -0.002349 -0.003305 0.004401 -0.16336 15.30075 20.58247 0.001802 -0.011786 0.008709 6.18428 13.07015 16.98115 0.000254 -0.010784 0.002491 1.17222 20.95379 9.08202 -0.006692 -0.002475 -0.008048 5.04731 17.50463 16.88122 0.007317 0.000062 0.002007 1.90184 19.90947 8.15350 -0.015625 0.002874 -0.011229 3.60401 18.01795 17.25155 -0.003908 0.000171 0.001574 6.84652 1.52616 13.75152 -0.001034 -0.002303 0.003403 7.33077 0.02652 13.78336 0.005482 -0.001292 -0.007173 6.08508 6.45047 18.43254 0.007063 -0.000182 -0.002511 1.02099 8.80855 19.66803 -0.002380 -0.008503 0.014911 5.80682 8.01950 18.50377 -0.001888 0.001892 -0.006905 1.24307 7.19262 19.95964 0.008097 -0.004472 0.008881 1.64439 2.21834 17.73117 0.000003 0.006127 0.009573 0.83567 1.58475 16.51176 -0.005685 -0.001667 -0.004696 3.74818 23.13297 18.28818 0.010234 0.006642 -0.008757 5.20952 22.62363 18.46902 0.000749 0.015232 -0.005556 -1.56785 24.35593 15.38602 0.006296 -0.005762 -0.000174 -0.42428 25.37857 15.03598 -0.002569 0.000189 -0.007508 7.61700 1.85098 16.75375 0.004624 0.007064 0.002477 7.23884 0.33720 16.98115 0.000254 -0.010784 0.002491 6.10187 4.77168 16.88122 0.007317 0.000062 0.002007 4.65857 5.28499 17.25155 -0.003908 0.000171 0.001574 8.91452 7.89940 9.18461 0.003614 0.008983 -0.000319 4.73602 9.89972 10.31381 0.000505 0.002690 0.001016 5.82309 6.65631 14.09133 0.000216 -0.000634 -0.006386 1.92580 18.96725 11.24804 0.000772 -0.000223 -0.007691 5.73330 2.56421 18.89267 0.004727 0.001756 0.004169 7.85996 20.63236 9.18461 0.003614 0.008983 -0.000319 -0.81400 17.45732 16.66496 0.005806 -0.006629 -0.004122 3.68146 22.63268 10.31381 0.000505 0.002690 0.001016 2.79089 15.68052 15.31732 0.001784 0.005311 0.002995 4.76853 19.38926 14.09133 0.000216 -0.000634 -0.006386 2.98035 6.23429 11.24804 0.000772 -0.000223 -0.007691 4.67874 15.29716 18.89267 0.004727 0.001756 0.004169 1.80030 12.69272 18.98615 -0.002768 0.003483 0.002654 0.24056 4.72436 16.66496 0.005806 -0.006629 -0.004122 3.84545 2.94757 15.31732 0.001784 0.005311 0.002995 0.74574 25.42567 18.98615 -0.002768 0.003483 0.002654 1.60796 9.76622 10.34590 0.006681 -0.000064 -0.005845 7.71368 10.33495 11.23227 0.004578 -0.000173 0.003971 3.10366 5.99796 15.61816 -0.006117 0.002148 0.001015 4.69341 19.65255 9.65795 -0.003543 -0.005151 -0.002133 2.81434 3.61068 18.34953 0.008680 -0.001779 -0.001046 0.55340 22.49918 10.34590 0.006681 -0.000064 -0.005845 5.96353 16.18178 15.51612 -0.002801 -0.005037 0.006428 6.65912 23.06791 11.23227 0.004578 -0.000173 0.003971 -0.16418 14.90987 14.49107 -0.001544 0.001222 0.016227 2.04910 18.73092 15.61816 -0.006117 0.002148 0.001015 5.74797 6.91960 9.65795 -0.003543 -0.005151 -0.002133 1.75979 16.34364 18.34953 0.008680 -0.001779 -0.001046 4.52771 12.01173 19.97382 -0.003817 0.003828 -0.001031 7.01809 3.44883 15.51612 -0.002801 -0.005037 0.006428 0.89037 2.17691 14.49107 -0.001544 0.001222 0.016227 3.47315 24.74469 19.97382 -0.003817 0.003828 -0.001031 ----------------------------------------------------------------------------------- total drift: 0.011231 0.067572 0.026789 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7356472103 eV energy without entropy= -1371.7356472103 energy(sigma->0) = -1371.73564721 d Force = 0.1252449E-02[ 0.934E-03, 0.157E-02] d Energy = 0.1282765E-02-0.303E-04 d Force = 0.6292505E+01[ 0.629E+01, 0.629E+01] d Ewald = 0.6292506E+01-0.366E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001283 1 .order -0.001252 -0.001571 -0.000934 (g-gl).g = 0.333E-02 g.g = 0.548E-02 gl.gl = 0.795E-02 g(Force) = 0.548E-02 g(Stress)= 0.000E+00 ortho = 0.904E-03 gamma = 0.41873 trial = 0.26826 opt step = 0.66154 (harmonic = 0.66154) maximal distance =0.00422554 next E = -1371.736301 (d E = -0.00194) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1010461E-02 (-0.3693603E-01) number of electron 1120.0000063 magnetization augmentation part 70.0723190 magnetization free energy = -0.135088902593E+04 energy without entropy= -0.135088902593E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7463108E-03 (-0.8723121E-03) number of electron 1120.0000063 magnetization augmentation part 70.0720153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0377 1.0377 free energy = -0.135088977225E+04 energy without entropy= -0.135088977225E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.6101541E-04 (-0.2120827E-04) number of electron 1120.0000063 magnetization augmentation part 70.0720761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 1.0691 1.6945 free energy = -0.135088971123E+04 energy without entropy= -0.135088971123E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1728701E-04 (-0.1118290E-04) number of electron 1120.0000063 magnetization augmentation part 70.0722208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 2.0876 0.9877 0.9877 free energy = -0.135088969394E+04 energy without entropy= -0.135088969394E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.2306333E-06 (-0.1819048E-05) number of electron 1120.0000063 magnetization augmentation part 70.0722208 magnetization free energy = -0.135088969371E+04 energy without entropy= -0.135088969371E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4080 2 -42.7899 3 -43.4080 4 -42.8109 5 -42.9175 6 -42.9717 7 -42.7425 8 -42.7899 9 -42.6115 10 -42.8109 11 -42.9175 12 -43.0169 13 -42.9717 14 -42.7425 15 -42.6115 16 -43.0169 17 -98.0731 18 -98.8658 19 -98.7727 20 -98.1304 21 -98.0731 22 -98.6190 23 -98.8441 24 -98.8658 25 -98.7727 26 -98.1304 27 -98.9224 28 -98.6190 29 -98.8441 30 -98.5800 31 -98.9224 32 -98.5800 33 -77.6816 34 -77.8841 35 -77.8952 36 -77.2251 37 -78.8808 38 -77.6816 39 -78.1711 40 -78.5006 41 -78.3516 42 -78.5051 43 -77.6524 44 -78.3900 45 -78.4253 46 -77.4602 47 -78.5005 48 -78.0713 49 -77.9734 50 -77.8841 51 -78.3562 52 -78.4336 53 -77.8952 54 -78.2939 55 -78.5977 56 -78.4182 57 -78.3629 58 -77.8002 59 -77.2251 60 -77.9391 61 -78.1755 62 -78.6143 63 -78.6492 64 -78.9058 65 -78.6295 66 -78.6250 67 -78.4654 68 -78.0157 69 -78.8808 70 -78.8766 71 -79.2034 72 -78.6218 73 -78.7253 74 -78.8829 75 -78.1578 76 -78.1711 77 -78.5006 78 -78.1704 79 -78.3516 80 -78.5051 81 -77.6524 82 -78.5085 83 -78.3900 84 -78.4253 85 -77.4602 86 -78.4537 87 -78.5005 88 -78.0713 89 -77.9734 90 -78.5546 91 -78.3562 92 -78.4336 93 -78.1842 94 -78.2939 95 -78.5977 96 -78.3089 97 -78.4182 98 -78.3629 99 -77.8002 100 -78.4053 101 -77.9391 102 -78.1755 103 -77.9202 104 -78.6143 105 -78.8605 106 -78.4832 107 -78.6549 108 -78.6492 109 -78.9058 110 -78.6295 111 -78.7432 112 -78.6250 113 -78.4654 114 -78.0157 115 -78.9244 116 -78.8766 117 -79.2034 118 -79.1978 119 -78.6218 120 -78.7253 121 -78.8829 122 -78.6730 123 -78.1578 124 -78.6749 125 -78.1704 126 -78.5085 127 -78.4537 128 -78.5546 129 -78.1842 130 -78.3089 131 -78.4053 132 -77.9202 133 -78.8605 134 -78.4832 135 -78.6549 136 -78.7432 137 -78.9244 138 -79.1978 139 -78.6730 140 -78.6749 141 -42.6303 142 -42.1987 143 -41.8886 144 -42.3002 145 -41.9325 146 -42.1387 147 -41.4342 148 -41.6474 149 -42.4133 150 -42.4120 151 -41.8928 152 -41.9426 153 -41.7541 154 -42.3977 155 -41.8077 156 -41.1848 157 -42.6303 158 -42.1793 159 -42.4371 160 -42.1987 161 -42.1410 162 -42.4968 163 -41.6635 164 -42.1735 165 -42.8546 166 -42.1585 167 -42.1439 168 -41.7902 169 -41.6482 170 -42.2555 171 -41.8886 172 -42.6429 173 -42.3002 174 -42.3121 175 -41.4907 176 -42.7965 177 -42.1755 178 -40.9208 179 -41.9325 180 -42.1387 181 -41.4342 182 -41.7997 183 -41.6474 184 -42.4133 185 -42.4120 186 -42.3213 187 -41.8928 188 -41.9426 189 -41.7541 190 -42.1648 191 -42.3977 192 -41.8077 193 -41.1848 194 -42.3411 195 -42.1793 196 -42.4371 197 -42.6490 198 -42.1410 199 -42.4968 200 -42.7946 201 -41.6635 202 -42.1735 203 -42.8546 204 -42.1917 205 -42.1585 206 -42.1439 207 -41.7902 208 -41.9709 209 -41.6482 210 -42.2307 211 -42.2555 212 -42.2527 213 -42.6429 214 -42.3121 215 -41.4907 216 -42.7965 217 -42.1755 218 -40.9208 219 -41.7997 220 -42.3213 221 -42.1648 222 -42.3411 223 -42.6490 224 -42.7946 225 -42.1917 226 -41.9709 227 -42.2307 228 -42.2527 229 -39.3017 230 -38.6009 231 -38.8239 232 -38.7077 233 -38.7934 234 -39.3017 235 -39.0926 236 -38.6009 237 -38.8117 238 -38.8239 239 -38.7077 240 -38.7934 241 -38.7959 242 -39.0926 243 -38.8117 244 -38.7959 245 -96.5927 246 -96.4036 247 -97.0579 248 -96.7436 249 -96.6997 250 -96.5927 251 -97.4199 252 -96.4036 253 -97.2811 254 -97.0579 255 -96.7436 256 -96.6997 257 -96.1586 258 -97.4199 259 -97.2811 260 -96.1586 E-fermi : -3.4104 XC(G=0): -4.1948 alpha+bet : -3.4415 Fermi energy: -3.4103754334 k-point 1 : 0.0000 0.0000 0.0000 band 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6.35342 16.96055 12.30717 0.003342 0.001552 0.009337 0.89183 2.56802 20.58226 0.001485 -0.012454 0.008318 2.22604 8.22082 9.08130 -0.006679 -0.006997 -0.009328 2.95498 7.17671 8.15184 -0.019880 0.003136 -0.008149 0.60231 24.33935 11.60853 -0.003119 0.003296 0.009362 5.79214 14.25851 13.75260 -0.000240 -0.000218 0.004631 0.28171 24.45164 13.13366 0.006183 0.001691 -0.013015 6.27621 12.75926 13.78252 0.022584 -0.017274 0.007184 5.03076 19.18329 18.43279 0.005648 -0.000519 -0.002985 -0.03390 21.54157 19.66934 -0.005713 -0.012483 0.014979 4.75222 20.75241 18.50354 0.000182 -0.000868 -0.005010 0.18900 19.92557 19.95958 0.008408 -0.008018 0.007886 5.95783 19.87654 11.26058 -0.017083 -0.002442 -0.009068 1.85577 5.46186 14.10733 -0.005896 -0.001193 -0.006019 6.02872 13.16852 20.47997 0.004829 -0.002662 -0.003732 0.59037 14.95109 17.73123 0.004459 0.013371 0.011733 6.66983 21.16890 11.84214 -0.002987 -0.019712 0.003523 1.06272 4.16893 13.64112 0.000215 -0.010835 0.002386 6.51077 14.66237 20.92432 -0.002482 0.015447 0.000460 -0.21846 14.31784 16.51165 -0.002761 -0.003064 0.009165 1.60150 20.53587 16.53238 -0.002319 -0.004565 0.008243 6.11066 4.87831 8.86497 -0.032909 0.042417 0.008234 1.48878 18.27297 19.70417 0.008533 -0.001284 -0.000685 4.80279 10.40001 18.28797 0.009270 0.006134 -0.007924 0.42256 20.85094 17.50475 0.014056 0.001704 0.023789 7.53168 4.56302 8.32276 -0.026575 -0.016838 -0.000322 0.32097 18.06194 20.68108 0.024505 0.027230 -0.004303 6.26401 9.89102 18.46890 0.013005 0.015715 0.003483 6.44498 23.43984 13.40571 0.002628 -0.008307 -0.013985 0.18002 2.37671 11.24636 -0.009228 0.027038 0.002836 -0.51303 11.62310 15.38561 -0.013562 -0.005326 0.007230 4.91761 23.59950 13.56719 0.016243 0.011258 0.012333 1.03685 1.63712 12.38645 -0.009880 0.011004 0.013957 0.63055 12.64534 15.03550 -0.001177 0.012147 -0.006172 0.00577 21.23913 11.79967 0.002387 -0.003764 -0.005083 7.75654 4.32569 13.83460 -0.000987 -0.014948 0.017155 -0.48049 13.88261 21.16516 -0.000208 0.004960 0.015644 6.56248 14.58423 16.75404 0.006482 -0.013994 0.018438 0.20376 21.09184 13.33814 0.004369 0.003062 0.008246 7.40798 4.22760 12.30717 0.003342 0.001552 0.009337 -0.16273 15.30098 20.58226 0.001485 -0.012454 0.008318 6.18461 13.06983 16.98146 -0.001662 -0.012798 0.000638 1.17148 20.95378 9.08130 -0.006679 -0.006997 -0.009328 5.04749 17.50409 16.88115 0.003158 0.003199 0.008525 1.90043 19.90966 8.15184 -0.019880 0.003136 -0.008149 3.60433 18.01762 17.25199 -0.007983 0.000552 0.000491 6.84670 1.52556 13.75260 -0.000240 -0.000218 0.004631 7.33077 0.02631 13.78252 0.022584 -0.017274 0.007184 6.08532 6.45033 18.43279 0.005648 -0.000519 -0.002985 1.02066 8.80862 19.66934 -0.005713 -0.012483 0.014979 5.80678 8.01945 18.50354 0.000182 -0.000868 -0.005010 1.24355 7.19262 19.95958 0.008408 -0.008018 0.007886 1.64493 2.21813 17.73123 0.004459 0.013371 0.011733 0.83610 1.58488 16.51165 -0.002761 -0.003064 0.009165 3.74823 23.13297 18.28797 0.009270 0.006134 -0.007924 5.20945 22.62397 18.46890 0.013005 0.015715 0.003483 -1.56759 24.35605 15.38561 -0.013562 -0.005326 0.007230 -0.42401 25.37829 15.03550 -0.001177 0.012147 -0.006172 7.61704 1.85128 16.75404 0.006482 -0.013994 0.018438 7.23917 0.33688 16.98146 -0.001662 -0.012798 0.000638 6.10205 4.77114 16.88115 0.003158 0.003199 0.008525 4.65889 5.28467 17.25199 -0.007983 0.000552 0.000491 8.91382 7.90030 9.18478 0.004239 0.006970 -0.001843 4.73594 9.89991 10.31407 0.000755 0.000858 0.000097 5.82316 6.65618 14.09127 -0.000991 -0.000779 -0.005583 1.92585 18.96754 11.24749 0.001438 0.000111 -0.007253 5.73339 2.56400 18.89292 0.005798 0.001985 0.004661 7.85926 20.63325 9.18478 0.004239 0.006970 -0.001843 -0.81375 17.45714 16.66441 0.004769 -0.005645 -0.001340 3.68138 22.63286 10.31407 0.000755 0.000858 0.000097 2.79091 15.68073 15.31725 0.001630 0.004765 0.004683 4.76860 19.38914 14.09127 -0.000991 -0.000779 -0.005583 2.98041 6.23459 11.24749 0.001438 0.000111 -0.007253 4.67883 15.29695 18.89292 0.005798 0.001985 0.004661 1.80057 12.69240 18.98574 -0.002533 0.003446 0.003623 0.24081 4.72419 16.66441 0.004769 -0.005645 -0.001340 3.84547 2.94777 15.31725 0.001630 0.004765 0.004683 0.74601 25.42535 18.98574 -0.002533 0.003446 0.003623 1.60811 9.76580 10.34616 0.006711 -0.000144 -0.006409 7.71365 10.33451 11.23247 0.003996 -0.001915 0.004593 3.10351 5.99811 15.61822 -0.006641 0.001413 -0.000834 4.69324 19.65222 9.65805 -0.003957 -0.002018 -0.000454 2.81485 3.61079 18.34949 0.010505 -0.000550 -0.000378 0.55355 22.49875 10.34616 0.006711 -0.000144 -0.006409 5.96359 16.18115 15.51621 -0.003286 -0.006166 0.007300 6.65909 23.06746 11.23247 0.003996 -0.001915 0.004593 -0.16419 14.91008 14.49134 -0.001218 0.001057 0.017279 2.04895 18.73107 15.61822 -0.006641 0.001413 -0.000834 5.74780 6.91926 9.65805 -0.003957 -0.002018 -0.000454 1.76029 16.34374 18.34949 0.010505 -0.000550 -0.000378 4.52796 12.01193 19.97391 -0.003802 0.003855 -0.000961 7.01815 3.44820 15.51621 -0.003286 -0.006166 0.007300 0.89037 2.17713 14.49134 -0.001218 0.001057 0.017279 3.47341 24.74488 19.97391 -0.003802 0.003855 -0.000961 ----------------------------------------------------------------------------------- total drift: 0.017922 0.061689 0.025138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7364866857 eV energy without entropy= -1371.7364866857 energy(sigma->0) = -1371.73648669 d Force = 0.8046884E-03[ 0.240E-03, 0.137E-02] d Energy = 0.8394753E-03-0.348E-04 d Force = 0.9229206E+01[ 0.923E+01, 0.923E+01] d Ewald = 0.9229203E+01 0.303E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1517295E-02 (-0.1416913E-01) number of electron 1120.0000062 magnetization augmentation part 70.0715664 magnetization free energy = -0.135089121124E+04 energy without entropy= -0.135089121124E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2996684E-03 (-0.3373134E-03) number of electron 1120.0000062 magnetization augmentation part 70.0718351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0057 1.0057 free energy = -0.135089151091E+04 energy without entropy= -0.135089151091E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1786304E-04 (-0.7697898E-05) number of electron 1120.0000062 magnetization augmentation part 70.0716929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 1.0491 1.8023 free energy = -0.135089149304E+04 energy without entropy= -0.135089149304E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5211477E-06 (-0.4731896E-05) number of electron 1120.0000062 magnetization augmentation part 70.0716929 magnetization free energy = -0.135089149252E+04 energy without entropy= -0.135089149252E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4083 2 -42.7900 3 -43.4083 4 -42.8110 5 -42.9177 6 -42.9716 7 -42.7426 8 -42.7900 9 -42.6113 10 -42.8110 11 -42.9177 12 -43.0171 13 -42.9716 14 -42.7426 15 -42.6113 16 -43.0171 17 -98.0736 18 -98.8654 19 -98.7721 20 -98.1301 21 -98.0736 22 -98.6196 23 -98.8444 24 -98.8654 25 -98.7721 26 -98.1301 27 -98.9217 28 -98.6196 29 -98.8444 30 -98.5791 31 -98.9217 32 -98.5791 33 -77.6825 34 -77.8839 35 -77.8956 36 -77.2227 37 -78.8823 38 -77.6825 39 -78.1723 40 -78.5019 41 -78.3512 42 -78.5058 43 -77.6520 44 -78.3899 45 -78.4230 46 -77.4592 47 -78.5019 48 -78.0723 49 -77.9715 50 -77.8839 51 -78.3561 52 -78.4318 53 -77.8956 54 -78.2950 55 -78.6010 56 -78.4162 57 -78.3611 58 -77.8018 59 -77.2227 60 -77.9394 61 -78.1739 62 -78.6144 63 -78.6494 64 -78.9057 65 -78.6294 66 -78.6244 67 -78.4638 68 -78.0168 69 -78.8823 70 -78.8764 71 -79.2052 72 -78.6217 73 -78.7260 74 -78.8841 75 -78.1581 76 -78.1723 77 -78.5019 78 -78.1716 79 -78.3512 80 -78.5058 81 -77.6520 82 -78.5073 83 -78.3899 84 -78.4230 85 -77.4592 86 -78.4532 87 -78.5019 88 -78.0723 89 -77.9715 90 -78.5550 91 -78.3561 92 -78.4318 93 -78.1831 94 -78.2950 95 -78.6010 96 -78.3082 97 -78.4162 98 -78.3611 99 -77.8018 100 -78.4039 101 -77.9394 102 -78.1739 103 -77.9191 104 -78.6144 105 -78.8604 106 -78.4829 107 -78.6542 108 -78.6494 109 -78.9057 110 -78.6294 111 -78.7425 112 -78.6244 113 -78.4638 114 -78.0168 115 -78.9245 116 -78.8764 117 -79.2052 118 -79.1972 119 -78.6217 120 -78.7260 121 -78.8841 122 -78.6720 123 -78.1581 124 -78.6745 125 -78.1716 126 -78.5073 127 -78.4532 128 -78.5550 129 -78.1831 130 -78.3082 131 -78.4039 132 -77.9191 133 -78.8604 134 -78.4829 135 -78.6542 136 -78.7425 137 -78.9245 138 -79.1972 139 -78.6720 140 -78.6745 141 -42.6326 142 -42.2009 143 -41.8883 144 -42.3005 145 -41.9322 146 -42.1393 147 -41.4344 148 -41.6484 149 -42.4120 150 -42.4113 151 -41.8926 152 -41.9359 153 -41.7533 154 -42.3970 155 -41.8090 156 -41.1876 157 -42.6326 158 -42.1775 159 -42.4377 160 -42.2009 161 -42.1415 162 -42.4979 163 -41.6641 164 -42.1720 165 -42.8540 166 -42.1584 167 -42.1466 168 -41.7926 169 -41.6493 170 -42.2564 171 -41.8883 172 -42.6439 173 -42.3005 174 -42.3110 175 -41.4905 176 -42.7973 177 -42.1746 178 -40.9183 179 -41.9322 180 -42.1393 181 -41.4344 182 -41.7987 183 -41.6484 184 -42.4120 185 -42.4113 186 -42.3216 187 -41.8926 188 -41.9359 189 -41.7533 190 -42.1650 191 -42.3970 192 -41.8090 193 -41.1876 194 -42.3402 195 -42.1775 196 -42.4377 197 -42.6491 198 -42.1415 199 -42.4979 200 -42.7942 201 -41.6641 202 -42.1720 203 -42.8540 204 -42.1919 205 -42.1584 206 -42.1466 207 -41.7926 208 -41.9679 209 -41.6493 210 -42.2312 211 -42.2564 212 -42.2517 213 -42.6439 214 -42.3110 215 -41.4905 216 -42.7973 217 -42.1746 218 -40.9183 219 -41.7987 220 -42.3216 221 -42.1650 222 -42.3402 223 -42.6491 224 -42.7942 225 -42.1919 226 -41.9679 227 -42.2312 228 -42.2517 229 -39.3020 230 -38.6012 231 -38.8243 232 -38.7083 233 -38.7927 234 -39.3020 235 -39.0922 236 -38.6012 237 -38.8114 238 -38.8243 239 -38.7083 240 -38.7927 241 -38.7953 242 -39.0922 243 -38.8114 244 -38.7953 245 -96.5928 246 -96.4042 247 -97.0578 248 -96.7444 249 -96.6998 250 -96.5928 251 -97.4197 252 -96.4042 253 -97.2820 254 -97.0578 255 -96.7444 256 -96.6998 257 -96.1584 258 -97.4197 259 -97.2820 260 -96.1584 E-fermi : -3.4104 XC(G=0): -4.1935 alpha+bet : -3.4415 Fermi energy: -3.4104257387 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0050 2.00000 2 -32.0050 2.00000 3 -31.8102 2.00000 4 -31.8102 2.00000 5 -31.5531 2.00000 6 -31.5531 2.00000 7 -31.5465 2.00000 8 -31.5465 2.00000 9 -31.5294 2.00000 10 -31.5294 2.00000 11 -31.5181 2.00000 12 -31.5181 2.00000 13 -31.4316 2.00000 14 -31.4316 2.00000 15 -31.3230 2.00000 16 -31.3230 2.00000 17 -27.3232 2.00000 18 -27.3232 2.00000 19 -27.2730 2.00000 20 -27.2730 2.00000 21 -27.2437 2.00000 22 -27.2437 2.00000 23 -27.1140 2.00000 24 -27.1140 2.00000 25 -27.0162 2.00000 26 -27.0161 2.00000 27 -26.9503 2.00000 28 -26.9503 2.00000 29 -26.4930 2.00000 30 -26.4930 2.00000 31 -26.4187 2.00000 32 -26.4187 2.00000 33 -23.8772 2.00000 34 -23.8772 2.00000 35 -23.8432 2.00000 36 -23.8432 2.00000 37 -23.7413 2.00000 38 -23.7413 2.00000 39 -23.6902 2.00000 40 -23.6895 2.00000 41 -23.6095 2.00000 42 -23.6087 2.00000 43 -23.5684 2.00000 44 -23.5679 2.00000 45 -23.5053 2.00000 46 -23.5046 2.00000 47 -23.4502 2.00000 48 -23.4500 2.00000 49 -23.4448 2.00000 50 -23.4430 2.00000 51 -23.4324 2.00000 52 -23.4278 2.00000 53 -23.4014 2.00000 54 -23.3985 2.00000 55 -23.3754 2.00000 56 -23.3753 2.00000 57 -23.3231 2.00000 58 -23.3231 2.00000 59 -23.2900 2.00000 60 -23.2896 2.00000 61 -23.2644 2.00000 62 -23.2639 2.00000 63 -23.2528 2.00000 64 -23.2512 2.00000 65 -23.2414 2.00000 66 -23.2412 2.00000 67 -23.1806 2.00000 68 -23.1788 2.00000 69 -23.1780 2.00000 70 -23.1764 2.00000 71 -23.0991 2.00000 72 -23.0990 2.00000 73 -23.0775 2.00000 74 -23.0774 2.00000 75 -23.0603 2.00000 76 -23.0598 2.00000 77 -23.0535 2.00000 78 -23.0533 2.00000 79 -23.0504 2.00000 80 -23.0500 2.00000 81 -23.0401 2.00000 82 -23.0395 2.00000 83 -23.0082 2.00000 84 -23.0078 2.00000 85 -23.0002 2.00000 86 -23.0001 2.00000 87 -22.9775 2.00000 88 -22.9769 2.00000 89 -22.9589 2.00000 90 -22.9588 2.00000 91 -22.9197 2.00000 92 -22.9194 2.00000 93 -22.8651 2.00000 94 -22.8651 2.00000 95 -22.8363 2.00000 96 -22.8361 2.00000 97 -22.8149 2.00000 98 -22.8149 2.00000 99 -22.8050 2.00000 100 -22.8048 2.00000 101 -22.7845 2.00000 102 -22.7843 2.00000 103 -22.7574 2.00000 104 -22.7574 2.00000 105 -22.7345 2.00000 106 -22.7344 2.00000 107 -22.7151 2.00000 108 -22.7151 2.00000 109 -22.6559 2.00000 110 -22.6559 2.00000 111 -22.5997 2.00000 112 -22.5994 2.00000 113 -22.4194 2.00000 114 -22.4193 2.00000 115 -22.3293 2.00000 116 -22.3293 2.00000 117 -22.2584 2.00000 118 -22.2584 2.00000 119 -22.1858 2.00000 120 -22.1858 2.00000 121 -22.1504 2.00000 122 -22.1503 2.00000 123 -22.1418 2.00000 124 -22.1418 2.00000 125 -17.0532 2.00000 126 -17.0532 2.00000 127 -16.8745 2.00000 128 -16.8744 2.00000 129 -16.7209 2.00000 130 -16.7208 2.00000 131 -16.3582 2.00000 132 -16.3582 2.00000 133 -16.3284 2.00000 134 -16.3283 2.00000 135 -16.2582 2.00000 136 -16.2582 2.00000 137 -15.9981 2.00000 138 -15.9981 2.00000 139 -15.8149 2.00000 140 -15.8149 2.00000 141 -15.5583 2.00000 142 -15.5583 2.00000 143 -15.4439 2.00000 144 -15.4438 2.00000 145 -15.4068 2.00000 146 -15.4067 2.00000 147 -15.3404 2.00000 148 -15.3403 2.00000 149 -15.3009 2.00000 150 -15.3009 2.00000 151 -15.2788 2.00000 152 -15.2788 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20.58222 0.001866 -0.007717 0.007686 2.22555 8.22076 9.08081 -0.006048 -0.005056 -0.008386 2.95399 7.17685 8.15080 -0.018908 0.002949 -0.009020 0.60222 24.33929 11.60838 -0.001950 0.004746 0.009564 5.79224 14.25816 13.75327 -0.000188 0.003661 0.006930 0.28176 24.45137 13.13337 0.006044 0.002236 -0.011400 6.27642 12.75898 13.78210 0.020193 -0.014008 0.005147 5.03094 19.18321 18.43291 0.004815 -0.000128 -0.002905 -0.03414 21.54150 19.67023 -0.004027 -0.006824 0.015139 4.75219 20.75237 18.50337 -0.000258 -0.000784 -0.004876 0.18935 19.92550 19.95962 0.005242 -0.007774 0.005876 5.95769 19.87629 11.26069 -0.014896 -0.002383 -0.007220 1.85574 5.46179 14.10727 -0.004544 -0.000569 -0.004710 6.02867 13.16878 20.48005 0.004319 -0.004506 -0.003964 0.59073 14.95109 17.73138 0.003216 0.012228 0.009766 6.66964 21.16854 11.84233 -0.002150 -0.018665 0.003820 1.06282 4.16865 13.64120 0.001004 -0.005171 0.001352 6.51117 14.66230 20.92476 -0.001812 0.013384 -0.001149 -0.21823 14.31789 16.51168 -0.002773 -0.002111 0.006450 1.60115 20.53560 16.53240 -0.000757 -0.005985 0.007019 6.11024 4.87867 8.86496 -0.021735 0.029164 0.001901 1.48914 18.27314 19.70407 0.004281 0.001441 0.003778 4.80290 10.40007 18.28778 0.008211 0.005306 -0.007821 0.42354 20.85149 17.50602 0.014484 0.002867 0.024120 7.53130 4.56309 8.32254 -0.020093 -0.013159 -0.002154 0.32127 18.06216 20.68110 0.018505 0.021768 -0.003291 6.26409 9.89136 18.46886 0.011240 0.013925 0.001874 6.44480 23.43923 13.40556 -0.000849 -0.006451 -0.010917 0.17951 2.37759 11.24651 -0.007615 0.026568 0.001161 -0.51300 11.62312 15.38543 -0.015118 -0.004981 0.008191 4.91752 23.59977 13.56757 0.015137 0.010374 0.011097 1.03612 1.63867 12.38696 -0.008626 0.009280 0.016095 0.63069 12.64529 15.03517 -0.001690 0.011853 -0.005686 0.00594 21.23874 11.79962 0.002615 -0.002384 -0.004616 7.75664 4.32500 13.83452 0.000363 -0.011480 0.012443 -0.48008 13.88301 21.16545 0.002548 0.006144 0.009737 6.56255 14.58428 16.75437 0.005079 -0.012381 0.015044 0.20372 21.09144 13.33831 0.003577 0.002598 0.005031 7.40776 4.22731 12.30727 0.001663 -0.000281 0.004412 -0.16235 15.30100 20.58222 0.001866 -0.007717 0.007686 6.18479 13.06953 16.98165 0.001829 -0.004847 0.002794 1.17099 20.95371 9.08081 -0.006048 -0.005056 -0.008386 5.04762 17.50381 16.88119 0.004113 0.002299 0.006287 1.89943 19.90981 8.15080 -0.018908 0.002949 -0.009020 3.60445 18.01744 17.25224 -0.004447 -0.000293 0.001353 6.84680 1.52521 13.75327 -0.000188 0.003661 0.006930 7.33098 0.02602 13.78210 0.020193 -0.014008 0.005147 6.08550 6.45025 18.43291 0.004815 -0.000128 -0.002905 1.02042 8.80854 19.67023 -0.004027 -0.006824 0.015139 5.80675 8.01941 18.50337 -0.000258 -0.000784 -0.004876 1.24391 7.19255 19.95962 0.005242 -0.007774 0.005876 1.64529 2.21813 17.73138 0.003216 0.012228 0.009766 0.83633 1.58493 16.51168 -0.002773 -0.002111 0.006450 3.74834 23.13302 18.28778 0.008211 0.005306 -0.007821 5.20953 22.62431 18.46886 0.011240 0.013925 0.001874 -1.56756 24.35608 15.38543 -0.015118 -0.004981 0.008191 -0.42386 25.37824 15.03517 -0.001690 0.011853 -0.005686 7.61711 1.85132 16.75437 0.005079 -0.012381 0.015044 7.23935 0.33658 16.98165 0.001829 -0.004847 0.002794 6.10218 4.77086 16.88119 0.004113 0.002299 0.006287 4.65901 5.28449 17.25224 -0.004447 -0.000293 0.001353 8.91345 7.90088 9.18486 0.004810 0.005414 -0.001954 4.73590 9.90002 10.31422 0.000733 0.000744 -0.000414 5.82320 6.65610 14.09118 -0.000769 -0.001066 -0.005303 1.92589 18.96771 11.24711 0.000778 -0.000326 -0.007155 5.73350 2.56389 18.89311 0.006091 0.001889 0.004966 7.85890 20.63383 9.18486 0.004810 0.005414 -0.001954 -0.81356 17.45699 16.66408 0.004288 -0.005298 -0.001137 3.68134 22.63298 10.31422 0.000733 0.000744 -0.000414 2.79094 15.68089 15.31725 0.002320 0.003768 0.004870 4.76864 19.38906 14.09118 -0.000769 -0.001066 -0.005303 2.98045 6.23476 11.24711 0.000778 -0.000326 -0.007155 4.67894 15.29685 18.89311 0.006091 0.001889 0.004966 1.80070 12.69224 18.98554 -0.002836 0.003794 0.003707 0.24100 4.72403 16.66408 0.004288 -0.005298 -0.001137 3.84549 2.94793 15.31725 0.002320 0.003768 0.004870 0.74614 25.42520 18.98554 -0.002836 0.003794 0.003707 1.60826 9.76555 10.34625 0.006009 -0.000022 -0.006655 7.71367 10.33423 11.23263 0.003772 -0.001222 0.004385 3.10336 5.99821 15.61825 -0.005802 0.000988 -0.001354 4.69311 19.65201 9.65810 -0.003481 -0.001432 -0.000367 2.81524 3.61085 18.34947 0.008879 -0.000675 -0.000053 0.55370 22.49851 10.34625 0.006009 -0.000022 -0.006655 5.96360 16.18074 15.51633 -0.002640 -0.004453 0.005364 6.65911 23.06719 11.23263 0.003772 -0.001222 0.004385 -0.16420 14.91022 14.49165 -0.001189 0.001139 0.015127 2.04880 18.73116 15.61825 -0.005802 0.000988 -0.001354 5.74767 6.91905 9.65810 -0.003481 -0.001432 -0.000367 1.76068 16.34380 18.34947 0.008879 -0.000675 -0.000053 4.52808 12.01207 19.97396 -0.004231 0.003353 -0.001249 7.01816 3.44778 15.51633 -0.002640 -0.004453 0.005364 0.89036 2.17726 14.49165 -0.001189 0.001139 0.015127 3.47352 24.74503 19.97396 -0.004231 0.003353 -0.001249 ----------------------------------------------------------------------------------- total drift: 0.019638 0.059028 0.038280 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7377007284 eV energy without entropy= -1371.7377007284 energy(sigma->0) = -1371.73770073 d Force = 0.1178319E-02[ 0.964E-03, 0.139E-02] d Energy = 0.1214043E-02-0.357E-04 d Force = 0.6832909E+01[ 0.683E+01, 0.683E+01] d Ewald = 0.6832908E+01 0.387E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001214 1 .order -0.001178 -0.001392 -0.000964 (g-gl).g = 0.667E-02 g.g = 0.672E-02 gl.gl = 0.548E-02 g(Force) = 0.672E-02 g(Stress)= 0.000E+00 ortho = 0.611E-03 gamma = 1.21813 trial = 0.18654 opt step = 0.60651 (harmonic = 0.60651) maximal distance =0.00504103 next E = -1371.738750 (d E = -0.00226) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1318893E-02 (-0.7198804E-01) number of electron 1120.0000062 magnetization augmentation part 70.0703539 magnetization free energy = -0.135089281194E+04 energy without entropy= -0.135089281194E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1510483E-02 (-0.1710299E-02) number of electron 1120.0000062 magnetization augmentation part 70.0710771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0051 1.0051 free energy = -0.135089432242E+04 energy without entropy= -0.135089432242E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.9583957E-04 (-0.4208631E-04) number of electron 1120.0000062 magnetization augmentation part 70.0707143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 1.0516 1.7804 free energy = -0.135089422658E+04 energy without entropy= -0.135089422658E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1661413E-04 (-0.2572649E-04) number of electron 1120.0000062 magnetization augmentation part 70.0704635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 2.0741 0.9695 0.9695 free energy = -0.135089420997E+04 energy without entropy= -0.135089420997E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.7493363E-06 (-0.3903809E-05) number of electron 1120.0000062 magnetization augmentation part 70.0704635 magnetization free energy = -0.135089421072E+04 energy without entropy= -0.135089421072E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4090 2 -42.7887 3 -43.4090 4 -42.8114 5 -42.9191 6 -42.9727 7 -42.7411 8 -42.7887 9 -42.6118 10 -42.8114 11 -42.9191 12 -43.0171 13 -42.9727 14 -42.7411 15 -42.6118 16 -43.0171 17 -98.0732 18 -98.8646 19 -98.7707 20 -98.1295 21 -98.0732 22 -98.6201 23 -98.8446 24 -98.8646 25 -98.7707 26 -98.1295 27 -98.9206 28 -98.6201 29 -98.8446 30 -98.5773 31 -98.9206 32 -98.5773 33 -77.6856 34 -77.8836 35 -77.8945 36 -77.2183 37 -78.8866 38 -77.6856 39 -78.1756 40 -78.5050 41 -78.3494 42 -78.5051 43 -77.6541 44 -78.3898 45 -78.4188 46 -77.4559 47 -78.5049 48 -78.0773 49 -77.9663 50 -77.8836 51 -78.3547 52 -78.4251 53 -77.8945 54 -78.2961 55 -78.6089 56 -78.4117 57 -78.3557 58 -77.8051 59 -77.2183 60 -77.9387 61 -78.1702 62 -78.6137 63 -78.6500 64 -78.9044 65 -78.6299 66 -78.6241 67 -78.4603 68 -78.0207 69 -78.8866 70 -78.8753 71 -79.2075 72 -78.6211 73 -78.7261 74 -78.8880 75 -78.1589 76 -78.1756 77 -78.5050 78 -78.1745 79 -78.3494 80 -78.5051 81 -77.6541 82 -78.5028 83 -78.3898 84 -78.4188 85 -77.4559 86 -78.4538 87 -78.5049 88 -78.0773 89 -77.9663 90 -78.5565 91 -78.3547 92 -78.4251 93 -78.1796 94 -78.2961 95 -78.6089 96 -78.3061 97 -78.4117 98 -78.3557 99 -77.8051 100 -78.4014 101 -77.9387 102 -78.1702 103 -77.9160 104 -78.6137 105 -78.8591 106 -78.4824 107 -78.6534 108 -78.6500 109 -78.9044 110 -78.6299 111 -78.7407 112 -78.6241 113 -78.4603 114 -78.0207 115 -78.9254 116 -78.8753 117 -79.2075 118 -79.1958 119 -78.6211 120 -78.7261 121 -78.8880 122 -78.6693 123 -78.1589 124 -78.6736 125 -78.1745 126 -78.5028 127 -78.4538 128 -78.5565 129 -78.1796 130 -78.3061 131 -78.4014 132 -77.9160 133 -78.8591 134 -78.4824 135 -78.6534 136 -78.7407 137 -78.9254 138 -79.1958 139 -78.6693 140 -78.6736 141 -42.6374 142 -42.2058 143 -41.8868 144 -42.3004 145 -41.9306 146 -42.1398 147 -41.4356 148 -41.6500 149 -42.4077 150 -42.4099 151 -41.8927 152 -41.9219 153 -41.7525 154 -42.3964 155 -41.8138 156 -41.1954 157 -42.6374 158 -42.1727 159 -42.4384 160 -42.2058 161 -42.1417 162 -42.4997 163 -41.6641 164 -42.1676 165 -42.8533 166 -42.1568 167 -42.1521 168 -41.7987 169 -41.6510 170 -42.2579 171 -41.8868 172 -42.6448 173 -42.3004 174 -42.3071 175 -41.4906 176 -42.8004 177 -42.1731 178 -40.9138 179 -41.9306 180 -42.1398 181 -41.4356 182 -41.7965 183 -41.6500 184 -42.4077 185 -42.4099 186 -42.3226 187 -41.8927 188 -41.9219 189 -41.7525 190 -42.1661 191 -42.3964 192 -41.8138 193 -41.1954 194 -42.3389 195 -42.1727 196 -42.4384 197 -42.6489 198 -42.1417 199 -42.4997 200 -42.7929 201 -41.6641 202 -42.1676 203 -42.8533 204 -42.1923 205 -42.1568 206 -42.1521 207 -41.7987 208 -41.9610 209 -41.6510 210 -42.2320 211 -42.2579 212 -42.2494 213 -42.6448 214 -42.3071 215 -41.4906 216 -42.8004 217 -42.1731 218 -40.9138 219 -41.7965 220 -42.3226 221 -42.1661 222 -42.3389 223 -42.6489 224 -42.7929 225 -42.1923 226 -41.9610 227 -42.2320 228 -42.2494 229 -39.3025 230 -38.6008 231 -38.8238 232 -38.7084 233 -38.7910 234 -39.3025 235 -39.0917 236 -38.6008 237 -38.8095 238 -38.8238 239 -38.7084 240 -38.7910 241 -38.7944 242 -39.0917 243 -38.8095 244 -38.7944 245 -96.5924 246 -96.4049 247 -97.0571 248 -96.7457 249 -96.7001 250 -96.5924 251 -97.4190 252 -96.4049 253 -97.2835 254 -97.0571 255 -96.7457 256 -96.7001 257 -96.1583 258 -97.4190 259 -97.2835 260 -96.1583 E-fermi : -3.4099 XC(G=0): -4.1917 alpha+bet : -3.4415 Fermi energy: -3.4099001066 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0055 2.00000 2 -32.0055 2.00000 3 -31.8098 2.00000 4 -31.8098 2.00000 5 -31.5526 2.00000 6 -31.5526 2.00000 7 -31.5447 2.00000 8 -31.5447 2.00000 9 -31.5284 2.00000 10 -31.5284 2.00000 11 -31.5166 2.00000 12 -31.5166 2.00000 13 -31.4317 2.00000 14 -31.4317 2.00000 15 -31.3226 2.00000 16 -31.3226 2.00000 17 -27.3222 2.00000 18 -27.3222 2.00000 19 -27.2745 2.00000 20 -27.2745 2.00000 21 -27.2435 2.00000 22 -27.2435 2.00000 23 -27.1149 2.00000 24 -27.1149 2.00000 25 -27.0168 2.00000 26 -27.0168 2.00000 27 -26.9510 2.00000 28 -26.9510 2.00000 29 -26.4905 2.00000 30 -26.4905 2.00000 31 -26.4121 2.00000 32 -26.4121 2.00000 33 -23.8760 2.00000 34 -23.8759 2.00000 35 -23.8460 2.00000 36 -23.8460 2.00000 37 -23.7399 2.00000 38 -23.7399 2.00000 39 -23.6905 2.00000 40 -23.6898 2.00000 41 -23.6124 2.00000 42 -23.6116 2.00000 43 -23.5673 2.00000 44 -23.5668 2.00000 45 -23.5098 2.00000 46 -23.5092 2.00000 47 -23.4509 2.00000 48 -23.4507 2.00000 49 -23.4436 2.00000 50 -23.4420 2.00000 51 -23.4307 2.00000 52 -23.4258 2.00000 53 -23.4013 2.00000 54 -23.3981 2.00000 55 -23.3741 2.00000 56 -23.3740 2.00000 57 -23.3208 2.00000 58 -23.3207 2.00000 59 -23.2894 2.00000 60 -23.2890 2.00000 61 -23.2645 2.00000 62 -23.2641 2.00000 63 -23.2524 2.00000 64 -23.2509 2.00000 65 -23.2383 2.00000 66 -23.2381 2.00000 67 -23.1807 2.00000 68 -23.1789 2.00000 69 -23.1783 2.00000 70 -23.1766 2.00000 71 -23.0982 2.00000 72 -23.0981 2.00000 73 -23.0766 2.00000 74 -23.0765 2.00000 75 -23.0606 2.00000 76 -23.0600 2.00000 77 -23.0559 2.00000 78 -23.0558 2.00000 79 -23.0511 2.00000 80 -23.0506 2.00000 81 -23.0406 2.00000 82 -23.0401 2.00000 83 -23.0059 2.00000 84 -23.0055 2.00000 85 -22.9955 2.00000 86 -22.9953 2.00000 87 -22.9774 2.00000 88 -22.9769 2.00000 89 -22.9552 2.00000 90 -22.9551 2.00000 91 -22.9191 2.00000 92 -22.9188 2.00000 93 -22.8654 2.00000 94 -22.8654 2.00000 95 -22.8365 2.00000 96 -22.8364 2.00000 97 -22.8165 2.00000 98 -22.8165 2.00000 99 -22.8051 2.00000 100 -22.8049 2.00000 101 -22.7869 2.00000 102 -22.7867 2.00000 103 -22.7602 2.00000 104 -22.7602 2.00000 105 -22.7357 2.00000 106 -22.7356 2.00000 107 -22.7134 2.00000 108 -22.7134 2.00000 109 -22.6538 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15.30104 20.58212 0.002777 0.002824 0.006237 6.18519 13.06886 16.98207 0.009286 0.012884 0.007593 1.16989 20.95356 9.07969 -0.005224 -0.000704 -0.006124 5.04791 17.50317 16.88128 0.006246 0.000138 0.001433 1.89718 19.91013 8.14848 -0.017164 0.002469 -0.010581 3.60471 18.01703 17.25282 0.004148 -0.002543 0.003352 6.84703 1.52442 13.75478 -0.000182 0.012075 0.012120 7.33145 0.02539 13.78116 0.014963 -0.006450 0.000748 6.08592 6.45006 18.43318 0.002782 0.000454 -0.002651 1.01987 8.80838 19.67223 -0.000233 0.005597 0.015509 5.80670 8.01933 18.50297 -0.001437 -0.000508 -0.004376 1.24471 7.19239 19.95971 -0.001522 -0.007842 0.001406 1.64609 2.21814 17.73171 0.000457 0.009527 0.005259 0.83683 1.58505 16.51172 -0.002632 0.000028 0.000338 3.74859 23.13314 18.28734 0.005854 0.003412 -0.007402 5.20971 22.62507 18.46878 0.007051 0.009896 -0.001627 -1.56750 24.35613 15.38504 -0.018552 -0.004145 0.010351 -0.42354 25.37813 15.03442 -0.002864 0.011277 -0.004393 7.61729 1.85143 16.75512 0.001654 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18.98508 -0.002552 0.005399 0.004640 1.60860 9.76500 10.34646 0.005776 -0.001304 -0.006046 7.71372 10.33362 11.23298 0.003501 -0.002554 0.005434 3.10303 5.99843 15.61832 -0.005408 0.001245 -0.001231 4.69282 19.65153 9.65821 -0.003655 -0.001319 -0.000132 2.81611 3.61098 18.34941 0.007500 0.000123 0.001056 0.55404 22.49795 10.34646 0.005776 -0.001304 -0.006046 5.96361 16.17980 15.51660 -0.001470 -0.002669 0.002533 6.65916 23.06657 11.23298 0.003501 -0.002554 0.005434 -0.16423 14.91052 14.49235 -0.001321 0.002114 0.012485 2.04847 18.73138 15.61832 -0.005408 0.001245 -0.001231 5.74738 6.91858 9.65821 -0.003655 -0.001319 -0.000132 1.76155 16.34393 18.34941 0.007500 0.000123 0.001056 4.52834 12.01241 19.97406 -0.004613 0.003349 -0.001305 7.01816 3.44684 15.51660 -0.001470 -0.002669 0.002533 0.89033 2.17757 14.49235 -0.001321 0.002114 0.012485 3.47378 24.74536 19.97406 -0.004613 0.003349 -0.001305 ----------------------------------------------------------------------------------- total drift: 0.025687 0.048549 0.020685 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7390964803 eV energy without entropy= -1371.7390964803 energy(sigma->0) = -1371.73909648 d Force = 0.1335481E-02[ 0.500E-03, 0.217E-02] d Energy = 0.1395752E-02-0.603E-04 d Force = 0.1539265E+02[ 0.154E+02, 0.154E+02] d Ewald = 0.1539265E+02 0.265E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.3317470E-03 (-0.6418894E-02) number of electron 1120.0000061 magnetization augmentation part 70.0701932 magnetization free energy = -0.135089454171E+04 energy without entropy= -0.135089454171E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1388276E-03 (-0.1546720E-03) number of electron 1120.0000061 magnetization augmentation part 70.0704101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0350 1.0350 free energy = -0.135089468054E+04 energy without entropy= -0.135089468054E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6958406E-05 (-0.3291219E-05) number of electron 1120.0000061 magnetization augmentation part 70.0704101 magnetization free energy = -0.135089467358E+04 energy without entropy= -0.135089467358E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4090 2 -42.7884 3 -43.4090 4 -42.8114 5 -42.9194 6 -42.9729 7 -42.7407 8 -42.7884 9 -42.6119 10 -42.8114 11 -42.9194 12 -43.0170 13 -42.9729 14 -42.7407 15 -42.6119 16 -43.0170 17 -98.0723 18 -98.8644 19 -98.7707 20 -98.1292 21 -98.0723 22 -98.6202 23 -98.8447 24 -98.8644 25 -98.7707 26 -98.1292 27 -98.9202 28 -98.6202 29 -98.8447 30 -98.5769 31 -98.9202 32 -98.5769 33 -77.6864 34 -77.8834 35 -77.8935 36 -77.2168 37 -78.8878 38 -77.6864 39 -78.1766 40 -78.5060 41 -78.3488 42 -78.5045 43 -77.6547 44 -78.3899 45 -78.4179 46 -77.4549 47 -78.5053 48 -78.0789 49 -77.9646 50 -77.8834 51 -78.3543 52 -78.4229 53 -77.8935 54 -78.2962 55 -78.6110 56 -78.4107 57 -78.3543 58 -77.8059 59 -77.2168 60 -77.9384 61 -78.1695 62 -78.6132 63 -78.6504 64 -78.9041 65 -78.6302 66 -78.6244 67 -78.4595 68 -78.0221 69 -78.8878 70 -78.8752 71 -79.2074 72 -78.6211 73 -78.7257 74 -78.8892 75 -78.1592 76 -78.1766 77 -78.5060 78 -78.1753 79 -78.3488 80 -78.5045 81 -77.6547 82 -78.5012 83 -78.3899 84 -78.4179 85 -77.4549 86 -78.4541 87 -78.5053 88 -78.0789 89 -77.9646 90 -78.5568 91 -78.3543 92 -78.4229 93 -78.1785 94 -78.2962 95 -78.6110 96 -78.3054 97 -78.4107 98 -78.3543 99 -77.8059 100 -78.4006 101 -77.9384 102 -78.1695 103 -77.9152 104 -78.6132 105 -78.8586 106 -78.4823 107 -78.6530 108 -78.6504 109 -78.9041 110 -78.6302 111 -78.7399 112 -78.6244 113 -78.4595 114 -78.0221 115 -78.9257 116 -78.8752 117 -79.2074 118 -79.1953 119 -78.6211 120 -78.7257 121 -78.8892 122 -78.6687 123 -78.1592 124 -78.6733 125 -78.1753 126 -78.5012 127 -78.4541 128 -78.5568 129 -78.1785 130 -78.3054 131 -78.4006 132 -77.9152 133 -78.8586 134 -78.4823 135 -78.6530 136 -78.7399 137 -78.9257 138 -79.1953 139 -78.6687 140 -78.6733 141 -42.6387 142 -42.2068 143 -41.8864 144 -42.3002 145 -41.9302 146 -42.1399 147 -41.4360 148 -41.6502 149 -42.4065 150 -42.4094 151 -41.8930 152 -41.9177 153 -41.7523 154 -42.3957 155 -41.8152 156 -41.1978 157 -42.6387 158 -42.1712 159 -42.4392 160 -42.2068 161 -42.1416 162 -42.5002 163 -41.6640 164 -42.1661 165 -42.8529 166 -42.1561 167 -42.1540 168 -41.8007 169 -41.6514 170 -42.2582 171 -41.8864 172 -42.6452 173 -42.3002 174 -42.3059 175 -41.4906 176 -42.8015 177 -42.1728 178 -40.9128 179 -41.9302 180 -42.1399 181 -41.4360 182 -41.7959 183 -41.6502 184 -42.4065 185 -42.4094 186 -42.3230 187 -41.8930 188 -41.9177 189 -41.7523 190 -42.1662 191 -42.3957 192 -41.8152 193 -41.1978 194 -42.3385 195 -42.1712 196 -42.4392 197 -42.6489 198 -42.1416 199 -42.5002 200 -42.7925 201 -41.6640 202 -42.1661 203 -42.8529 204 -42.1925 205 -42.1561 206 -42.1540 207 -41.8007 208 -41.9587 209 -41.6514 210 -42.2325 211 -42.2582 212 -42.2482 213 -42.6452 214 -42.3059 215 -41.4906 216 -42.8015 217 -42.1728 218 -40.9128 219 -41.7959 220 -42.3230 221 -42.1662 222 -42.3385 223 -42.6489 224 -42.7925 225 -42.1925 226 -41.9587 227 -42.2325 228 -42.2482 229 -39.3026 230 -38.6007 231 -38.8236 232 -38.7083 233 -38.7905 234 -39.3026 235 -39.0915 236 -38.6007 237 -38.8090 238 -38.8236 239 -38.7083 240 -38.7905 241 -38.7942 242 -39.0915 243 -38.8090 244 -38.7942 245 -96.5922 246 -96.4048 247 -97.0568 248 -96.7460 249 -96.7003 250 -96.5922 251 -97.4188 252 -96.4048 253 -97.2840 254 -97.0568 255 -96.7460 256 -96.7003 257 -96.1582 258 -97.4188 259 -97.2840 260 -96.1582 E-fermi : -3.4093 XC(G=0): -4.1919 alpha+bet : -3.4415 Fermi energy: -3.4093223712 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0056 2.00000 2 -32.0056 2.00000 3 -31.8096 2.00000 4 -31.8096 2.00000 5 -31.5524 2.00000 6 -31.5524 2.00000 7 -31.5442 2.00000 8 -31.5442 2.00000 9 -31.5282 2.00000 10 -31.5282 2.00000 11 -31.5162 2.00000 12 -31.5162 2.00000 13 -31.4317 2.00000 14 -31.4317 2.00000 15 -31.3225 2.00000 16 -31.3225 2.00000 17 -27.3219 2.00000 18 -27.3219 2.00000 19 -27.2749 2.00000 20 -27.2749 2.00000 21 -27.2434 2.00000 22 -27.2434 2.00000 23 -27.1153 2.00000 24 -27.1153 2.00000 25 -27.0170 2.00000 26 -27.0170 2.00000 27 -26.9512 2.00000 28 -26.9512 2.00000 29 -26.4897 2.00000 30 -26.4897 2.00000 31 -26.4097 2.00000 32 -26.4097 2.00000 33 -23.8755 2.00000 34 -23.8755 2.00000 35 -23.8468 2.00000 36 -23.8467 2.00000 37 -23.7395 2.00000 38 -23.7395 2.00000 39 -23.6906 2.00000 40 -23.6898 2.00000 41 -23.6132 2.00000 42 -23.6124 2.00000 43 -23.5670 2.00000 44 -23.5665 2.00000 45 -23.5110 2.00000 46 -23.5104 2.00000 47 -23.4510 2.00000 48 -23.4508 2.00000 49 -23.4432 2.00000 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8.43453 11.84288 0.000246 -0.015575 0.004972 0.00855 16.90079 13.64143 0.003488 0.011568 -0.001644 7.56693 1.92915 20.92605 0.000071 0.007394 -0.005779 2.65467 7.80182 16.53243 0.004230 -0.010060 0.003334 5.05445 17.61269 8.86494 0.009853 -0.007933 -0.016398 2.54473 5.54069 19.70379 -0.008302 0.009609 0.016786 1.48098 8.12015 17.50974 0.017222 0.006574 0.024683 6.47563 17.29625 8.32188 -0.000560 -0.002186 -0.007503 1.37672 5.32985 20.68116 0.000978 0.005761 -0.000485 8.72930 0.48581 10.64980 0.006293 0.004879 0.008457 7.49885 10.70449 13.40512 -0.011110 -0.000871 -0.001487 -0.87654 15.11313 11.24694 -0.002560 0.025390 -0.003037 7.17087 0.21043 10.64549 -0.003731 -0.002885 0.001773 5.97181 10.86761 13.56869 0.011328 0.007539 0.007640 -0.02055 14.37616 12.38843 -0.005265 0.004388 0.023025 1.06099 8.50465 11.79948 0.003205 0.001282 -0.003044 6.70239 17.05592 13.83428 0.004367 -0.001686 -0.001075 0.57567 1.15122 21.16632 0.010289 0.009486 -0.007235 1.25816 8.35732 13.33882 0.001388 0.001324 -0.004188 6.35256 16.95942 12.30754 -0.003224 -0.005941 -0.009497 0.89332 2.56810 20.58209 0.003073 0.005775 0.005712 2.22412 8.22056 9.07935 -0.004857 0.000359 -0.005487 2.95106 7.17727 8.14778 -0.016727 0.002297 -0.010782 0.60194 24.33912 11.60793 0.001545 0.009116 0.010429 5.79254 14.25714 13.75523 -0.000207 0.014658 0.013532 0.28190 24.45058 13.13252 0.005819 0.003892 -0.006862 6.27703 12.75816 13.78087 0.013455 -0.004296 -0.000492 5.03149 19.18296 18.43326 0.002189 0.000547 -0.002729 -0.03485 21.54128 19.67283 0.000916 0.009442 0.015556 4.75212 20.75226 18.50285 -0.001710 -0.000451 -0.004271 0.19039 19.92530 19.95973 -0.003648 -0.007725 0.000076 5.95729 19.87558 11.26099 -0.008036 -0.002196 -0.001058 1.85564 5.46160 14.10708 -0.000756 0.001287 -0.001022 6.02852 13.16954 20.48027 0.002745 -0.010160 -0.004418 0.59177 14.95109 17.73181 -0.000374 0.008850 0.003819 6.66911 21.16748 11.84288 0.000246 -0.015575 0.004972 1.06311 4.16784 13.64143 0.003488 0.011568 -0.001644 6.51237 14.66211 20.92605 0.000071 0.007394 -0.005779 -0.21758 14.31804 16.51174 -0.002671 0.000722 -0.001756 1.60011 20.53478 16.53243 0.004230 -0.010060 0.003334 6.10901 4.87974 8.86494 0.009853 -0.007933 -0.016398 1.49018 18.27364 19.70379 -0.008302 0.009609 0.016786 4.80323 10.40023 18.28721 0.005184 0.002874 -0.007405 0.42642 20.85311 17.50974 0.017222 0.006574 0.024683 7.53019 4.56329 8.32188 -0.000560 -0.002186 -0.007503 0.32216 18.06281 20.68116 0.000978 0.005761 -0.000485 6.26432 9.89235 18.46875 0.005757 0.008695 -0.002796 6.44429 23.43744 13.40512 -0.011110 -0.000871 -0.001487 0.17802 2.38018 11.24694 -0.002560 0.025390 -0.003037 -0.51292 11.62319 15.38492 -0.019569 -0.003930 0.010945 4.91725 23.60057 13.56869 0.011328 0.007539 0.007640 1.03401 1.64320 12.38843 -0.005265 0.004388 0.023025 0.63112 12.64515 15.03419 -0.003236 0.011031 -0.004095 0.00643 21.23760 11.79948 0.003205 0.001282 -0.003044 7.75694 4.32297 13.83428 0.004367 -0.001686 -0.001075 -0.47888 13.88418 21.16632 0.010289 0.009486 -0.007235 6.56278 14.58442 16.75535 0.000720 -0.007357 0.005110 0.20360 21.09028 13.33882 0.001388 0.001324 -0.004188 7.40712 4.22646 12.30754 -0.003224 -0.005941 -0.009497 -0.16124 15.30105 20.58209 0.003073 0.005775 0.005712 6.18531 13.06866 16.98219 0.011543 0.018104 0.008886 1.16957 20.95351 9.07935 -0.004857 0.000359 -0.005487 5.04800 17.50298 16.88131 0.006862 -0.000428 -0.000029 1.89651 19.91023 8.14778 -0.016727 0.002297 -0.010782 3.60479 18.01691 17.25300 0.006593 -0.003080 0.003848 6.84710 1.52418 13.75523 -0.000207 0.014658 0.013532 7.33159 0.02520 13.78087 0.013455 -0.004296 -0.000492 6.08605 6.45001 18.43326 0.002189 0.000547 -0.002729 1.01971 8.80833 19.67283 0.000916 0.009442 0.015556 5.80668 8.01930 18.50285 -0.001710 -0.000451 -0.004271 1.24495 7.19234 19.95973 -0.003648 -0.007725 0.000076 1.64633 2.21814 17.73181 -0.000374 0.008850 0.003819 0.83698 1.58508 16.51174 -0.002671 0.000722 -0.001756 3.74867 23.13318 18.28721 0.005184 0.002874 -0.007405 5.20976 22.62530 18.46875 0.005757 0.008695 -0.002796 -1.56748 24.35615 15.38492 -0.019569 -0.003930 0.010945 -0.42344 25.37810 15.03419 -0.003236 0.011031 -0.004095 7.61734 1.85146 16.75535 0.000720 -0.007357 0.005110 7.23987 0.33570 16.98219 0.011543 0.018104 0.008886 6.10255 4.77003 16.88131 0.006862 -0.000428 -0.000029 4.65935 5.28396 17.25300 0.006593 -0.003080 0.003848 8.91239 7.90257 9.18510 0.005867 0.002570 -0.000545 4.73579 9.90036 10.31466 0.000390 0.000973 -0.001524 5.82330 6.65587 14.09094 -0.001144 -0.001568 -0.003980 1.92602 18.96822 11.24600 -0.000852 -0.000991 -0.005610 5.73381 2.56359 18.89366 0.006994 0.001750 0.005285 7.85783 20.63553 9.18510 0.005867 0.002570 -0.000545 -0.81302 17.45654 16.66313 0.003342 -0.004603 -0.000273 3.68123 22.63332 10.31466 0.000390 0.000973 -0.001524 2.79101 15.68135 15.31725 0.003208 0.001645 0.004843 4.76874 19.38882 14.09094 -0.001144 -0.001568 -0.003980 2.98058 6.23526 11.24600 -0.000852 -0.000991 -0.005610 4.67925 15.29655 18.89366 0.006994 0.001750 0.005285 1.80107 12.69180 18.98495 -0.002800 0.005725 0.005093 0.24154 4.72359 16.66313 0.003342 -0.004603 -0.000273 3.84557 2.94840 15.31725 0.003208 0.001645 0.004843 0.74652 25.42475 18.98495 -0.002800 0.005725 0.005093 1.60870 9.76483 10.34652 0.005874 -0.001288 -0.005880 7.71373 10.33344 11.23309 0.003088 -0.002997 0.006089 3.10293 5.99850 15.61834 -0.004910 0.001070 -0.001322 4.69273 19.65139 9.65824 -0.003504 -0.001004 0.000165 2.81637 3.61101 18.34940 0.006376 0.000106 0.001448 0.55414 22.49779 10.34652 0.005874 -0.001288 -0.005880 5.96361 16.17952 15.51668 -0.001302 -0.002211 0.001409 6.65917 23.06639 11.23309 0.003088 -0.002997 0.006089 -0.16424 14.91061 14.49256 -0.001336 0.001843 0.011399 2.04837 18.73145 15.61834 -0.004910 0.001070 -0.001322 5.74729 6.91843 9.65824 -0.003504 -0.001004 0.000165 1.76181 16.34397 18.34940 0.006376 0.000106 0.001448 4.52841 12.01250 19.97409 -0.004664 0.003162 -0.001131 7.01817 3.44656 15.51668 -0.001302 -0.002211 0.001409 0.89032 2.17766 14.49256 -0.001336 0.001843 0.011399 3.47386 24.74546 19.97409 -0.004664 0.003162 -0.001131 ----------------------------------------------------------------------------------- total drift: 0.023354 0.048053 0.034648 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7391617733 eV energy without entropy= -1371.7391617733 energy(sigma->0) = -1371.73916177 d Force = 0.5728934E-04[-0.352E-04, 0.150E-03] d Energy = 0.6529300E-04-0.800E-05 d Force = 0.4611682E+01[ 0.461E+01, 0.461E+01] d Ewald = 0.4611683E+01-0.114E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1210367E-02 (-0.2518240E-01) number of electron 1120.0000061 magnetization augmentation part 70.0688861 magnetization free energy = -0.135089589091E+04 energy without entropy= -0.135089589091E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5157487E-03 (-0.5752665E-03) number of electron 1120.0000061 magnetization augmentation part 70.0696300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0255 1.0255 free energy = -0.135089640666E+04 energy without entropy= -0.135089640666E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3133157E-04 (-0.1397605E-04) number of electron 1120.0000061 magnetization augmentation part 70.0692454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 1.0329 1.7995 free energy = -0.135089637532E+04 energy without entropy= -0.135089637532E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4202186E-05 (-0.7840284E-05) number of electron 1120.0000061 magnetization augmentation part 70.0692454 magnetization free energy = -0.135089637112E+04 energy without entropy= -0.135089637112E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4065 2 -42.7881 3 -43.4065 4 -42.8100 5 -42.9181 6 -42.9733 7 -42.7405 8 -42.7881 9 -42.6126 10 -42.8100 11 -42.9181 12 -43.0162 13 -42.9733 14 -42.7405 15 -42.6126 16 -43.0162 17 -98.0726 18 -98.8638 19 -98.7694 20 -98.1301 21 -98.0726 22 -98.6204 23 -98.8444 24 -98.8638 25 -98.7694 26 -98.1301 27 -98.9199 28 -98.6204 29 -98.8444 30 -98.5754 31 -98.9199 32 -98.5754 33 -77.6823 34 -77.8818 35 -77.8884 36 -77.2257 37 -78.8866 38 -77.6823 39 -78.1755 40 -78.5019 41 -78.3496 42 -78.5037 43 -77.6524 44 -78.3891 45 -78.4186 46 -77.4571 47 -78.5040 48 -78.0731 49 -77.9646 50 -77.8818 51 -78.3548 52 -78.4218 53 -77.8884 54 -78.2956 55 -78.6119 56 -78.4095 57 -78.3545 58 -77.8077 59 -77.2257 60 -77.9391 61 -78.1725 62 -78.6137 63 -78.6506 64 -78.9043 65 -78.6296 66 -78.6222 67 -78.4565 68 -78.0242 69 -78.8866 70 -78.8747 71 -79.2083 72 -78.6202 73 -78.7264 74 -78.8904 75 -78.1588 76 -78.1755 77 -78.5019 78 -78.1740 79 -78.3496 80 -78.5037 81 -77.6524 82 -78.5007 83 -78.3891 84 -78.4186 85 -77.4571 86 -78.4507 87 -78.5040 88 -78.0731 89 -77.9646 90 -78.5591 91 -78.3548 92 -78.4218 93 -78.1788 94 -78.2956 95 -78.6119 96 -78.3014 97 -78.4095 98 -78.3545 99 -77.8077 100 -78.4009 101 -77.9391 102 -78.1725 103 -77.9155 104 -78.6137 105 -78.8574 106 -78.4818 107 -78.6536 108 -78.6506 109 -78.9043 110 -78.6296 111 -78.7396 112 -78.6222 113 -78.4565 114 -78.0242 115 -78.9261 116 -78.8747 117 -79.2083 118 -79.1930 119 -78.6202 120 -78.7264 121 -78.8904 122 -78.6683 123 -78.1588 124 -78.6731 125 -78.1740 126 -78.5007 127 -78.4507 128 -78.5591 129 -78.1788 130 -78.3014 131 -78.4009 132 -77.9155 133 -78.8574 134 -78.4818 135 -78.6536 136 -78.7396 137 -78.9261 138 -79.1930 139 -78.6683 140 -78.6731 141 -42.6370 142 -42.2063 143 -41.8905 144 -42.3039 145 -41.9284 146 -42.1403 147 -41.4339 148 -41.6546 149 -42.4075 150 -42.4104 151 -41.8903 152 -41.9151 153 -41.7602 154 -42.3943 155 -41.8146 156 -41.2015 157 -42.6370 158 -42.1709 159 -42.4343 160 -42.2063 161 -42.1463 162 -42.4940 163 -41.6613 164 -42.1647 165 -42.8567 166 -42.1553 167 -42.1539 168 -41.8006 169 -41.6521 170 -42.2595 171 -41.8905 172 -42.6391 173 -42.3039 174 -42.3011 175 -41.4905 176 -42.7999 177 -42.1713 178 -40.9114 179 -41.9284 180 -42.1403 181 -41.4339 182 -41.7934 183 -41.6546 184 -42.4075 185 -42.4104 186 -42.3227 187 -41.8903 188 -41.9151 189 -41.7602 190 -42.1671 191 -42.3943 192 -41.8146 193 -41.2015 194 -42.3370 195 -42.1709 196 -42.4343 197 -42.6404 198 -42.1463 199 -42.4940 200 -42.7879 201 -41.6613 202 -42.1647 203 -42.8567 204 -42.1944 205 -42.1553 206 -42.1539 207 -41.8006 208 -41.9599 209 -41.6521 210 -42.2322 211 -42.2595 212 -42.2500 213 -42.6391 214 -42.3011 215 -41.4905 216 -42.7999 217 -42.1713 218 -40.9114 219 -41.7934 220 -42.3227 221 -42.1671 222 -42.3370 223 -42.6404 224 -42.7879 225 -42.1944 226 -41.9599 227 -42.2322 228 -42.2500 229 -39.3022 230 -38.6012 231 -38.8240 232 -38.7084 233 -38.7902 234 -39.3022 235 -39.0914 236 -38.6012 237 -38.8090 238 -38.8240 239 -38.7084 240 -38.7902 241 -38.7935 242 -39.0914 243 -38.8090 244 -38.7935 245 -96.5925 246 -96.4043 247 -97.0568 248 -96.7459 249 -96.7004 250 -96.5925 251 -97.4190 252 -96.4043 253 -97.2858 254 -97.0568 255 -96.7459 256 -96.7004 257 -96.1588 258 -97.4190 259 -97.2858 260 -96.1588 E-fermi : -3.4067 XC(G=0): -4.1908 alpha+bet : -3.4415 Fermi energy: -3.4066626605 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0052 2.00000 2 -32.0052 2.00000 3 -31.8094 2.00000 4 -31.8094 2.00000 5 -31.5527 2.00000 6 -31.5527 2.00000 7 -31.5442 2.00000 8 -31.5442 2.00000 9 -31.5276 2.00000 10 -31.5276 2.00000 11 -31.5158 2.00000 12 -31.5158 2.00000 13 -31.4317 2.00000 14 -31.4317 2.00000 15 -31.3230 2.00000 16 -31.3230 2.00000 17 -27.3210 2.00000 18 -27.3210 2.00000 19 -27.2744 2.00000 20 -27.2744 2.00000 21 -27.2427 2.00000 22 -27.2427 2.00000 23 -27.1137 2.00000 24 -27.1137 2.00000 25 -27.0161 2.00000 26 -27.0161 2.00000 27 -26.9504 2.00000 28 -26.9503 2.00000 29 -26.4886 2.00000 30 -26.4886 2.00000 31 -26.4078 2.00000 32 -26.4078 2.00000 33 -23.8704 2.00000 34 -23.8703 2.00000 35 -23.8440 2.00000 36 -23.8440 2.00000 37 -23.7386 2.00000 38 -23.7386 2.00000 39 -23.6905 2.00000 40 -23.6897 2.00000 41 -23.6149 2.00000 42 -23.6141 2.00000 43 -23.5671 2.00000 44 -23.5666 2.00000 45 -23.5100 2.00000 46 -23.5093 2.00000 47 -23.4509 2.00000 48 -23.4507 2.00000 49 -23.4428 2.00000 50 -23.4413 2.00000 51 -23.4298 2.00000 52 -23.4250 2.00000 53 -23.4002 2.00000 54 -23.3969 2.00000 55 -23.3721 2.00000 56 -23.3720 2.00000 57 -23.3195 2.00000 58 -23.3195 2.00000 59 -23.2885 2.00000 60 -23.2880 2.00000 61 -23.2653 2.00000 62 -23.2648 2.00000 63 -23.2540 2.00000 64 -23.2525 2.00000 65 -23.2351 2.00000 66 -23.2349 2.00000 67 -23.1808 2.00000 68 -23.1792 2.00000 69 -23.1779 2.00000 70 -23.1764 2.00000 71 -23.0975 2.00000 72 -23.0974 2.00000 73 -23.0742 2.00000 74 -23.0740 2.00000 75 -23.0606 2.00000 76 -23.0601 2.00000 77 -23.0554 2.00000 78 -23.0553 2.00000 79 -23.0495 2.00000 80 -23.0491 2.00000 81 -23.0407 2.00000 82 -23.0403 2.00000 83 -23.0048 2.00000 84 -23.0044 2.00000 85 -22.9961 2.00000 86 -22.9958 2.00000 87 -22.9765 2.00000 88 -22.9760 2.00000 89 -22.9542 2.00000 90 -22.9541 2.00000 91 -22.9184 2.00000 92 -22.9181 2.00000 93 -22.8650 2.00000 94 -22.8650 2.00000 95 -22.8358 2.00000 96 -22.8356 2.00000 97 -22.8174 2.00000 98 -22.8174 2.00000 99 -22.8034 2.00000 100 -22.8033 2.00000 101 -22.7836 2.00000 102 -22.7834 2.00000 103 -22.7597 2.00000 104 -22.7596 2.00000 105 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1.92917 20.92655 -0.001731 0.009602 -0.004453 2.65427 7.80132 16.53250 0.004006 -0.007702 0.004044 5.05405 17.61306 8.86470 0.011564 -0.008847 -0.016931 2.54508 5.54105 19.70390 0.000816 -0.000582 0.001588 1.48252 8.12097 17.51176 0.018176 0.008682 0.024250 6.47512 17.29630 8.32148 0.006062 0.001827 -0.008365 1.37713 5.33022 20.68118 -0.004383 -0.000423 -0.000369 8.72929 0.48716 10.65079 0.002323 0.007009 0.006022 7.49846 10.70368 13.40490 -0.009406 -0.001305 -0.004049 -0.87725 15.11465 11.24709 0.007070 0.017380 -0.005176 7.17105 0.21078 10.64478 -0.004089 -0.002908 0.001579 5.97186 10.86808 13.56930 -0.000405 0.004203 -0.000804 -0.02157 14.37825 12.38942 -0.004652 0.004984 0.003385 1.06125 8.50415 11.79937 0.002143 -0.002984 0.003453 6.70259 17.05499 13.83416 0.005744 0.001534 -0.005666 0.57636 1.15188 21.16660 0.006489 0.003047 -0.002039 1.25812 8.35682 13.33899 0.001345 0.001371 -0.005628 6.35223 16.95895 12.30753 -0.002820 -0.005893 -0.011378 0.89386 2.56821 20.58211 0.003394 0.004401 0.002376 2.22342 8.22047 9.07862 -0.004264 0.002495 -0.004175 2.94952 7.17749 8.14627 -0.013647 0.001465 -0.013613 0.60184 24.33917 11.60788 0.000318 0.001667 -0.001139 5.79267 14.25689 13.75630 -0.002620 -0.000568 0.005055 0.28204 24.45029 13.13205 -0.000767 -0.002739 0.004325 6.27750 12.75773 13.78032 0.005185 0.004186 -0.007510 5.03177 19.18286 18.43338 0.001344 0.001897 -0.001904 -0.03516 21.54132 19.67422 -0.003962 0.002486 0.015151 4.75206 20.75220 18.50256 -0.001419 -0.000882 -0.003537 0.19080 19.92510 19.95979 -0.006122 -0.008095 -0.003054 5.95700 19.87523 11.26112 -0.003344 -0.000676 0.002870 1.85559 5.46154 14.10699 0.000042 0.001800 -0.000379 6.02849 13.16974 20.48031 0.006921 -0.006658 -0.003762 0.59223 14.95122 17.73205 -0.003810 0.004080 0.000273 6.66888 21.16679 11.84319 0.001713 -0.004475 0.004021 1.06329 4.16764 13.64151 0.002998 0.009839 -0.001069 6.51290 14.66212 20.92655 -0.001731 0.009602 -0.004453 -0.21733 14.31811 16.51174 -0.001712 0.001360 -0.002222 1.59971 20.53427 16.53250 0.004006 -0.007702 0.004044 6.10861 4.88010 8.86470 0.011564 -0.008847 -0.016931 1.49052 18.27400 19.70390 0.000816 -0.000582 0.001588 4.80345 10.40034 18.28685 0.002738 0.001706 -0.007543 0.42796 20.85392 17.51176 0.018176 0.008682 0.024250 7.52968 4.56335 8.32148 0.006062 0.001827 -0.008365 0.32257 18.06318 20.68118 -0.004383 -0.000423 -0.000369 6.26450 9.89291 18.46866 -0.000913 0.004787 -0.007591 6.44390 23.43663 13.40490 -0.009406 -0.001305 -0.004049 0.17731 2.38169 11.24709 0.007070 0.017380 -0.005176 -0.51316 11.62317 15.38485 0.004158 -0.003261 0.002743 4.91730 23.60103 13.56930 -0.000405 0.004203 -0.000804 1.03299 1.64530 12.38942 -0.004652 0.004984 0.003385 0.63126 12.64524 15.03370 -0.005210 -0.000401 -0.003723 0.00669 21.23711 11.79937 0.002143 -0.002984 0.003453 7.75714 4.32203 13.83416 0.005744 0.001534 -0.005666 -0.47820 13.88484 21.16660 0.006489 0.003047 -0.002039 6.56289 14.58438 16.75586 -0.001421 -0.002644 -0.001224 0.20356 21.08978 13.33899 0.001345 0.001371 -0.005628 7.40679 4.22600 12.30753 -0.002820 -0.005893 -0.011378 -0.16070 15.30116 20.58211 0.003394 0.004401 0.002376 6.18570 13.06852 16.98256 0.007384 0.014580 0.004874 1.16886 20.95343 9.07862 -0.004264 0.002495 -0.004175 5.04826 17.50260 16.88136 0.005417 -0.000410 -0.000554 1.89496 19.91045 8.14627 -0.013647 0.001465 -0.013613 3.60503 18.01663 17.25339 0.003375 -0.003351 0.001280 6.84723 1.52393 13.75630 -0.002620 -0.000568 0.005055 7.33205 0.02478 13.78032 0.005185 0.004186 -0.007510 6.08633 6.44991 18.43338 0.001344 0.001897 -0.001904 1.01940 8.80836 19.67422 -0.003962 0.002486 0.015151 5.80662 8.01925 18.50256 -0.001419 -0.000882 -0.003537 1.24536 7.19214 19.95979 -0.006122 -0.008095 -0.003054 1.64679 2.21826 17.73205 -0.003810 0.004080 0.000273 0.83723 1.58516 16.51174 -0.001712 0.001360 -0.002222 3.74889 23.13329 18.28685 0.002738 0.001706 -0.007543 5.20994 22.62587 18.46866 -0.000913 0.004787 -0.007591 -1.56772 24.35612 15.38485 0.004158 -0.003261 0.002743 -0.42330 25.37819 15.03370 -0.005210 -0.000401 -0.003723 7.61745 1.85142 16.75586 -0.001421 -0.002644 -0.001224 7.24026 0.33557 16.98256 0.007384 0.014580 0.004874 6.10282 4.76965 16.88136 0.005417 -0.000410 -0.000554 4.65959 5.28367 17.25339 0.003375 -0.003351 0.001280 8.91199 7.90337 9.18520 0.005477 0.001537 -0.000763 4.73575 9.90053 10.31483 0.001452 -0.000184 -0.000831 5.82332 6.65574 14.09077 -0.001287 -0.001566 -0.003384 1.92607 18.96843 11.24542 -0.001717 -0.001392 -0.005819 5.73405 2.56348 18.89398 0.006302 0.001989 0.005803 7.85743 20.63632 9.18520 0.005477 0.001537 -0.000763 -0.81272 17.45628 16.66269 0.002955 -0.004007 0.000375 3.68119 22.63349 10.31483 0.001452 -0.000184 -0.000831 2.79109 15.68158 15.31732 0.003404 0.000856 0.004978 4.76876 19.38869 14.09077 -0.001287 -0.001566 -0.003384 2.98063 6.23547 11.24542 -0.001717 -0.001392 -0.005819 4.67949 15.29644 18.89398 0.006302 0.001989 0.005803 1.80120 12.69168 18.98475 -0.002326 0.005611 0.004748 0.24184 4.72332 16.66269 0.002955 -0.004007 0.000375 3.84565 2.94863 15.31732 0.003404 0.000856 0.004978 0.74665 25.42463 18.98475 -0.002326 0.005611 0.004748 1.60898 9.76449 10.34656 0.004703 -0.001344 -0.005796 7.71380 10.33303 11.23338 0.002652 -0.002819 0.005142 3.10267 5.99864 15.61835 -0.004698 0.001070 -0.001159 4.69251 19.65110 9.65831 -0.002611 0.000172 0.001130 2.81697 3.61109 18.34939 0.004073 -0.000828 0.001874 0.55442 22.49745 10.34656 0.004703 -0.001344 -0.005796 5.96360 16.17894 15.51686 -0.001361 -0.002256 0.000020 6.65924 23.06599 11.23338 0.002652 -0.002819 0.005142 -0.16428 14.91082 14.49313 -0.001446 0.001047 0.007735 2.04811 18.73159 15.61835 -0.004698 0.001070 -0.001159 5.74707 6.91814 9.65831 -0.002611 0.000172 0.001130 1.76241 16.34405 18.34939 0.004073 -0.000828 0.001874 4.52850 12.01274 19.97413 -0.003754 0.003069 -0.001157 7.01815 3.44598 15.51686 -0.001361 -0.002256 0.000020 0.89028 2.17786 14.49313 -0.001446 0.001047 0.007735 3.47394 24.74570 19.97413 -0.003754 0.003069 -0.001157 ----------------------------------------------------------------------------------- total drift: 0.017515 0.052511 0.059718 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7401084530 eV energy without entropy= -1371.7401084530 energy(sigma->0) = -1371.74010845 d Force = 0.8760209E-03[ 0.559E-03, 0.119E-02] d Energy = 0.9466797E-03-0.707E-04 d Force = 0.1072259E+02[ 0.107E+02, 0.107E+02] d Ewald = 0.1072259E+02 0.214E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000947 1 .order -0.000876 -0.001193 -0.000559 (g-gl).g = 0.555E-02 g.g = 0.427E-02 gl.gl = 0.672E-02 g(Force) = 0.427E-02 g(Stress)= 0.000E+00 ortho =-0.280E-03 gamma = 0.82617 trial = 0.29568 opt step = 0.42822 (harmonic = 0.55666) maximal distance =0.00303116 next E = -1371.740240 (d E = -0.00108) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.4810869E-03 (-0.5121265E-02) number of electron 1120.0000061 magnetization augmentation part 70.0684362 magnetization free energy = -0.135089685641E+04 energy without entropy= -0.135089685641E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1065382E-03 (-0.1215419E-03) number of electron 1120.0000061 magnetization augmentation part 70.0688144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0421 1.0421 free energy = -0.135089696295E+04 energy without entropy= -0.135089696295E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.7020601E-05 (-0.2735133E-05) number of electron 1120.0000061 magnetization augmentation part 70.0688144 magnetization free energy = -0.135089695593E+04 energy without entropy= -0.135089695593E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4052 2 -42.7880 3 -43.4052 4 -42.8092 5 -42.9172 6 -42.9734 7 -42.7403 8 -42.7880 9 -42.6129 10 -42.8092 11 -42.9172 12 -43.0158 13 -42.9734 14 -42.7403 15 -42.6129 16 -43.0158 17 -98.0722 18 -98.8635 19 -98.7685 20 -98.1300 21 -98.0722 22 -98.6202 23 -98.8442 24 -98.8635 25 -98.7685 26 -98.1300 27 -98.9195 28 -98.6202 29 -98.8442 30 -98.5749 31 -98.9195 32 -98.5749 33 -77.6794 34 -77.8791 35 -77.8888 36 -77.2293 37 -78.8870 38 -77.6794 39 -78.1761 40 -78.5003 41 -78.3493 42 -78.5023 43 -77.6530 44 -78.3887 45 -78.4185 46 -77.4569 47 -78.5028 48 -78.0726 49 -77.9646 50 -77.8791 51 -78.3544 52 -78.4204 53 -77.8888 54 -78.2947 55 -78.6116 56 -78.4100 57 -78.3536 58 -77.8082 59 -77.2293 60 -77.9392 61 -78.1746 62 -78.6133 63 -78.6514 64 -78.9044 65 -78.6297 66 -78.6222 67 -78.4552 68 -78.0262 69 -78.8870 70 -78.8748 71 -79.2064 72 -78.6201 73 -78.7255 74 -78.8914 75 -78.1594 76 -78.1761 77 -78.5003 78 -78.1736 79 -78.3493 80 -78.5023 81 -77.6530 82 -78.4989 83 -78.3887 84 -78.4185 85 -77.4569 86 -78.4498 87 -78.5028 88 -78.0726 89 -77.9646 90 -78.5601 91 -78.3544 92 -78.4204 93 -78.1791 94 -78.2947 95 -78.6116 96 -78.2992 97 -78.4100 98 -78.3536 99 -77.8082 100 -78.4013 101 -77.9392 102 -78.1746 103 -77.9154 104 -78.6133 105 -78.8566 106 -78.4816 107 -78.6535 108 -78.6514 109 -78.9044 110 -78.6297 111 -78.7386 112 -78.6222 113 -78.4552 114 -78.0262 115 -78.9267 116 -78.8748 117 -79.2064 118 -79.1922 119 -78.6201 120 -78.7255 121 -78.8914 122 -78.6689 123 -78.1594 124 -78.6732 125 -78.1736 126 -78.4989 127 -78.4498 128 -78.5601 129 -78.1791 130 -78.2992 131 -78.4013 132 -77.9154 133 -78.8566 134 -78.4816 135 -78.6535 136 -78.7386 137 -78.9267 138 -79.1922 139 -78.6689 140 -78.6732 141 -42.6359 142 -42.2053 143 -41.8924 144 -42.3054 145 -41.9275 146 -42.1405 147 -41.4329 148 -41.6565 149 -42.4082 150 -42.4110 151 -41.8894 152 -41.9140 153 -41.7641 154 -42.3931 155 -41.8141 156 -41.2031 157 -42.6359 158 -42.1709 159 -42.4323 160 -42.2053 161 -42.1484 162 -42.4907 163 -41.6598 164 -42.1639 165 -42.8582 166 -42.1549 167 -42.1540 168 -41.8006 169 -41.6524 170 -42.2600 171 -41.8924 172 -42.6363 173 -42.3054 174 -42.2988 175 -41.4904 176 -42.7990 177 -42.1707 178 -40.9110 179 -41.9275 180 -42.1405 181 -41.4329 182 -41.7923 183 -41.6565 184 -42.4082 185 -42.4110 186 -42.3227 187 -41.8894 188 -41.9140 189 -41.7641 190 -42.1672 191 -42.3931 192 -41.8141 193 -41.2031 194 -42.3362 195 -42.1709 196 -42.4323 197 -42.6363 198 -42.1484 199 -42.4907 200 -42.7858 201 -41.6598 202 -42.1639 203 -42.8582 204 -42.1955 205 -42.1549 206 -42.1540 207 -41.8006 208 -41.9606 209 -41.6524 210 -42.2323 211 -42.2600 212 -42.2506 213 -42.6363 214 -42.2988 215 -41.4904 216 -42.7990 217 -42.1707 218 -40.9110 219 -41.7923 220 -42.3227 221 -42.1672 222 -42.3362 223 -42.6363 224 -42.7858 225 -42.1955 226 -41.9606 227 -42.2323 228 -42.2506 229 -39.3019 230 -38.6015 231 -38.8241 232 -38.7083 233 -38.7902 234 -39.3019 235 -39.0914 236 -38.6015 237 -38.8092 238 -38.8241 239 -38.7083 240 -38.7902 241 -38.7933 242 -39.0914 243 -38.8092 244 -38.7933 245 -96.5924 246 -96.4038 247 -97.0568 248 -96.7457 249 -96.7007 250 -96.5924 251 -97.4192 252 -96.4038 253 -97.2865 254 -97.0568 255 -96.7457 256 -96.7007 257 -96.1589 258 -97.4192 259 -97.2865 260 -96.1589 E-fermi : -3.4069 XC(G=0): -4.1912 alpha+bet : -3.4415 Fermi energy: -3.4068688253 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0049 2.00000 2 -32.0049 2.00000 3 -31.8094 2.00000 4 -31.8094 2.00000 5 -31.5529 2.00000 6 -31.5529 2.00000 7 -31.5444 2.00000 8 -31.5444 2.00000 9 -31.5274 2.00000 10 -31.5274 2.00000 11 -31.5158 2.00000 12 -31.5158 2.00000 13 -31.4316 2.00000 14 -31.4316 2.00000 15 -31.3233 2.00000 16 -31.3233 2.00000 17 -27.3205 2.00000 18 -27.3205 2.00000 19 -27.2741 2.00000 20 -27.2741 2.00000 21 -27.2422 2.00000 22 -27.2422 2.00000 23 -27.1128 2.00000 24 -27.1128 2.00000 25 -27.0157 2.00000 26 -27.0157 2.00000 27 -26.9499 2.00000 28 -26.9499 2.00000 29 -26.4879 2.00000 30 -26.4879 2.00000 31 -26.4067 2.00000 32 -26.4067 2.00000 33 -23.8680 2.00000 34 -23.8680 2.00000 35 -23.8419 2.00000 36 -23.8418 2.00000 37 -23.7382 2.00000 38 -23.7381 2.00000 39 -23.6905 2.00000 40 -23.6898 2.00000 41 -23.6158 2.00000 42 -23.6150 2.00000 43 -23.5671 2.00000 44 -23.5666 2.00000 45 -23.5095 2.00000 46 -23.5089 2.00000 47 -23.4506 2.00000 48 -23.4504 2.00000 49 -23.4427 2.00000 50 -23.4412 2.00000 51 -23.4298 2.00000 52 -23.4250 2.00000 53 -23.3998 2.00000 54 -23.3965 2.00000 55 -23.3712 2.00000 56 -23.3711 2.00000 57 -23.3192 2.00000 58 -23.3192 2.00000 59 -23.2883 2.00000 60 -23.2877 2.00000 61 -23.2657 2.00000 62 -23.2652 2.00000 63 -23.2546 2.00000 64 -23.2531 2.00000 65 -23.2340 2.00000 66 -23.2338 2.00000 67 -23.1809 2.00000 68 -23.1795 2.00000 69 -23.1778 2.00000 70 -23.1763 2.00000 71 -23.0972 2.00000 72 -23.0970 2.00000 73 -23.0731 2.00000 74 -23.0729 2.00000 75 -23.0603 2.00000 76 -23.0599 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0.008354 0.004598 7.49829 10.70331 13.40480 -0.008785 -0.001371 -0.004933 -0.87756 15.11533 11.24716 0.011004 0.014221 -0.005858 7.17113 0.21093 10.64446 -0.004333 -0.002723 0.001455 5.97188 10.86828 13.56957 -0.005382 0.002786 -0.004358 -0.02202 14.37919 12.38987 -0.004327 0.005100 -0.004346 1.06137 8.50393 11.79932 0.001676 -0.004846 0.006304 6.70267 17.05457 13.83411 0.006312 0.002753 -0.007397 0.57666 1.15218 21.16673 0.004853 0.000222 0.000142 1.25811 8.35660 13.33906 0.001416 0.001439 -0.006058 6.35208 16.95874 12.30752 -0.002691 -0.006116 -0.012277 0.89410 2.56826 20.58212 0.003634 0.003495 0.000888 2.22310 8.22043 9.07829 -0.004175 0.003021 -0.003487 2.94882 7.17759 8.14560 -0.012549 0.001039 -0.014311 0.60179 24.33920 11.60786 -0.000229 -0.001586 -0.006014 5.79273 14.25678 13.75678 -0.003683 -0.007151 0.001405 0.28211 24.45015 13.13183 -0.003766 -0.005723 0.009440 6.27770 12.75754 13.78007 0.001651 0.007918 -0.010351 5.03189 19.18282 18.43343 0.000965 0.002532 -0.001390 -0.03529 21.54133 19.67484 -0.005963 -0.000436 0.015002 4.75204 20.75218 18.50243 -0.001290 -0.001047 -0.003046 0.19098 19.92501 19.95981 -0.007518 -0.007931 -0.004515 5.95687 19.87508 11.26117 -0.001021 0.000012 0.004876 1.85556 5.46151 14.10695 0.000434 0.002040 0.000088 6.02848 13.16982 20.48033 0.008735 -0.005170 -0.003295 0.59244 14.95127 17.73216 -0.005189 0.002143 -0.001215 6.66877 21.16647 11.84334 0.002520 0.000512 0.003699 1.06337 4.16755 13.64154 0.002769 0.009151 -0.000728 6.51314 14.66213 20.92677 -0.002384 0.010595 -0.003836 -0.21721 14.31815 16.51174 -0.001190 0.001685 -0.002619 1.59953 20.53404 16.53253 0.003904 -0.006116 0.004688 6.10842 4.88026 8.86459 0.012391 -0.009225 -0.017041 1.49068 18.27416 19.70395 0.004524 -0.004641 -0.004546 4.80355 10.40039 18.28669 0.001725 0.001133 -0.007530 0.42865 20.85429 17.51267 0.018600 0.009741 0.024165 7.52946 4.56338 8.32131 0.008886 0.003726 -0.008665 0.32275 18.06334 20.68119 -0.006420 -0.002822 -0.000404 6.26458 9.89317 18.46862 -0.003932 0.002967 -0.009693 6.44373 23.43627 13.40480 -0.008785 -0.001371 -0.004933 0.17699 2.38237 11.24716 0.011004 0.014221 -0.005858 -0.51327 11.62316 15.38482 0.014566 -0.003011 -0.000614 4.91732 23.60124 13.56957 -0.005382 0.002786 -0.004358 1.03253 1.64624 12.38987 -0.004327 0.005100 -0.004346 0.63133 12.64528 15.03348 -0.005985 -0.005424 -0.003490 0.00681 21.23689 11.79932 0.001676 -0.004846 0.006304 7.75723 4.32161 13.83411 0.006312 0.002753 -0.007397 -0.47789 13.88513 21.16673 0.004853 0.000222 0.000142 6.56294 14.58436 16.75609 -0.002299 -0.000799 -0.003645 0.20355 21.08955 13.33906 0.001416 0.001439 -0.006058 7.40664 4.22579 12.30752 -0.002691 -0.006116 -0.012277 -0.16046 15.30121 20.58212 0.003634 0.003495 0.000888 6.18588 13.06846 16.98273 0.005638 0.013138 0.003283 1.16854 20.95339 9.07829 -0.004175 0.003021 -0.003487 5.04838 17.50243 16.88139 0.004648 -0.000296 -0.000427 1.89427 19.91054 8.14560 -0.012549 0.001039 -0.014311 3.60514 18.01650 17.25356 0.001939 -0.003454 0.000238 6.84729 1.52382 13.75678 -0.003683 -0.007151 0.001405 7.33226 0.02458 13.78007 0.001651 0.007918 -0.010351 6.08645 6.44986 18.43343 0.000965 0.002532 -0.001390 1.01927 8.80838 19.67484 -0.005963 -0.000436 0.015002 5.80660 8.01922 18.50243 -0.001290 -0.001047 -0.003046 1.24554 7.19205 19.95981 -0.007518 -0.007931 -0.004515 1.64700 2.21832 17.73216 -0.005189 0.002143 -0.001215 0.83734 1.58519 16.51174 -0.001190 0.001685 -0.002619 3.74899 23.13334 18.28669 0.001725 0.001133 -0.007530 5.21003 22.62612 18.46862 -0.003932 0.002967 -0.009693 -1.56783 24.35611 15.38482 0.014566 -0.003011 -0.000614 -0.42323 25.37824 15.03348 -0.005985 -0.005424 -0.003490 7.61750 1.85140 16.75609 -0.002299 -0.000799 -0.003645 7.24044 0.33551 16.98273 0.005638 0.013138 0.003283 6.10294 4.76948 16.88139 0.004648 -0.000296 -0.000427 4.65970 5.28355 17.25356 0.001939 -0.003454 0.000238 8.91181 7.90372 9.18525 0.005361 0.000928 -0.000657 4.73573 9.90060 10.31491 0.001789 -0.000356 -0.000494 5.82334 6.65568 14.09069 -0.001385 -0.001525 -0.003040 1.92609 18.96852 11.24516 -0.001796 -0.001874 -0.004757 5.73416 2.56343 18.89412 0.006448 0.001898 0.005907 7.85726 20.63668 9.18525 0.005361 0.000928 -0.000657 -0.81259 17.45616 16.66250 0.002623 -0.003778 0.000770 3.68117 22.63356 10.31491 0.001789 -0.000356 -0.000494 2.79113 15.68169 15.31735 0.003470 0.000496 0.005282 4.76878 19.38864 14.09069 -0.001385 -0.001525 -0.003040 2.98065 6.23557 11.24516 -0.001796 -0.001874 -0.004757 4.67960 15.29639 18.89412 0.006448 0.001898 0.005907 1.80126 12.69162 18.98467 -0.002165 0.005488 0.004743 0.24197 4.72321 16.66250 0.002623 -0.003778 0.000770 3.84569 2.94873 15.31735 0.003470 0.000496 0.005282 0.74670 25.42458 18.98467 -0.002165 0.005488 0.004743 1.60911 9.76434 10.34658 0.005207 -0.002168 -0.005656 7.71383 10.33286 11.23352 0.002719 -0.004013 0.005958 3.10255 5.99870 15.61836 -0.004762 0.001218 -0.001270 4.69241 19.65097 9.65834 -0.002455 0.000791 0.001762 2.81724 3.61113 18.34938 0.004260 -0.001150 0.001933 0.55455 22.49729 10.34658 0.005207 -0.002168 -0.005656 5.96359 16.17868 15.51693 -0.001268 -0.002395 -0.000477 6.65927 23.06581 11.23352 0.002719 -0.004013 0.005958 -0.16429 14.91091 14.49339 -0.001445 0.000926 0.006818 2.04800 18.73166 15.61836 -0.004762 0.001218 -0.001270 5.74697 6.91801 9.65834 -0.002455 0.000791 0.001762 1.76268 16.34408 18.34938 0.004260 -0.001150 0.001933 4.52854 12.01285 19.97415 -0.003386 0.003711 -0.001164 7.01815 3.44572 15.51693 -0.001268 -0.002395 -0.000477 0.89026 2.17795 14.49339 -0.001445 0.000926 0.006818 3.47398 24.74580 19.97415 -0.003386 0.003711 -0.001164 ----------------------------------------------------------------------------------- total drift: 0.010059 0.046327 0.037149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7403556762 eV energy without entropy= -1371.7403556762 energy(sigma->0) = -1371.74035568 d Force = 0.2168596E-03[ 0.183E-03, 0.251E-03] d Energy = 0.2472232E-03-0.304E-04 d Force = 0.4808493E+01[ 0.481E+01, 0.481E+01] d Ewald = 0.4808494E+01-0.104E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4422818E-03 (-0.2020971E-01) number of electron 1120.0000061 magnetization augmentation part 70.0672473 magnetization free energy = -0.135089740523E+04 energy without entropy= -0.135089740523E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4072931E-03 (-0.4596681E-03) number of electron 1120.0000061 magnetization augmentation part 70.0679141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0390 1.0390 free energy = -0.135089781252E+04 energy without entropy= -0.135089781252E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2670707E-04 (-0.1131502E-04) number of electron 1120.0000061 magnetization augmentation part 70.0675818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4218 1.0322 1.8115 free energy = -0.135089778582E+04 energy without entropy= -0.135089778582E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5120048E-05 (-0.6091417E-05) number of electron 1120.0000061 magnetization augmentation part 70.0675818 magnetization free energy = -0.135089778070E+04 energy without entropy= -0.135089778070E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4018 2 -42.7878 3 -43.4018 4 -42.8074 5 -42.9151 6 -42.9737 7 -42.7401 8 -42.7878 9 -42.6137 10 -42.8074 11 -42.9151 12 -43.0148 13 -42.9737 14 -42.7401 15 -42.6137 16 -43.0148 17 -98.0720 18 -98.8629 19 -98.7668 20 -98.1311 21 -98.0720 22 -98.6203 23 -98.8437 24 -98.8629 25 -98.7668 26 -98.1311 27 -98.9192 28 -98.6203 29 -98.8437 30 -98.5735 31 -98.9192 32 -98.5735 33 -77.6756 34 -77.8777 35 -77.8834 36 -77.2373 37 -78.8852 38 -77.6756 39 -78.1748 40 -78.4962 41 -78.3498 42 -78.5009 43 -77.6511 44 -78.3881 45 -78.4186 46 -77.4592 47 -78.5016 48 -78.0667 49 -77.9647 50 -77.8777 51 -78.3547 52 -78.4191 53 -77.8834 54 -78.2941 55 -78.6122 56 -78.4088 57 -78.3534 58 -77.8101 59 -77.2373 60 -77.9397 61 -78.1771 62 -78.6136 63 -78.6515 64 -78.9048 65 -78.6292 66 -78.6200 67 -78.4518 68 -78.0284 69 -78.8852 70 -78.8743 71 -79.2066 72 -78.6192 73 -78.7262 74 -78.8925 75 -78.1589 76 -78.1748 77 -78.4962 78 -78.1723 79 -78.3498 80 -78.5009 81 -77.6511 82 -78.4983 83 -78.3881 84 -78.4186 85 -77.4592 86 -78.4466 87 -78.5016 88 -78.0667 89 -77.9647 90 -78.5622 91 -78.3547 92 -78.4191 93 -78.1793 94 -78.2941 95 -78.6122 96 -78.2955 97 -78.4088 98 -78.3534 99 -77.8101 100 -78.4015 101 -77.9397 102 -78.1771 103 -77.9157 104 -78.6136 105 -78.8554 106 -78.4813 107 -78.6540 108 -78.6515 109 -78.9048 110 -78.6292 111 -78.7384 112 -78.6200 113 -78.4518 114 -78.0284 115 -78.9270 116 -78.8743 117 -79.2066 118 -79.1899 119 -78.6192 120 -78.7262 121 -78.8925 122 -78.6687 123 -78.1589 124 -78.6734 125 -78.1723 126 -78.4983 127 -78.4466 128 -78.5622 129 -78.1793 130 -78.2955 131 -78.4015 132 -77.9157 133 -78.8554 134 -78.4813 135 -78.6540 136 -78.7384 137 -78.9270 138 -79.1899 139 -78.6687 140 -78.6734 141 -42.6334 142 -42.2039 143 -41.8957 144 -42.3083 145 -41.9259 146 -42.1411 147 -41.4312 148 -41.6602 149 -42.4093 150 -42.4119 151 -41.8868 152 -41.9105 153 -41.7710 154 -42.3914 155 -41.8126 156 -41.2067 157 -42.6334 158 -42.1703 159 -42.4274 160 -42.2039 161 -42.1523 162 -42.4850 163 -41.6576 164 -42.1628 165 -42.8612 166 -42.1541 167 -42.1537 168 -41.8005 169 -41.6530 170 -42.2610 171 -41.8957 172 -42.6311 173 -42.3083 174 -42.2946 175 -41.4905 176 -42.7979 177 -42.1694 178 -40.9099 179 -41.9259 180 -42.1411 181 -41.4312 182 -41.7903 183 -41.6602 184 -42.4093 185 -42.4119 186 -42.3226 187 -41.8868 188 -41.9105 189 -41.7710 190 -42.1680 191 -42.3914 192 -41.8126 193 -41.2067 194 -42.3350 195 -42.1703 196 -42.4274 197 -42.6290 198 -42.1523 199 -42.4850 200 -42.7817 201 -41.6576 202 -42.1628 203 -42.8612 204 -42.1976 205 -42.1541 206 -42.1537 207 -41.8005 208 -41.9616 209 -41.6530 210 -42.2324 211 -42.2610 212 -42.2524 213 -42.6311 214 -42.2946 215 -41.4905 216 -42.7979 217 -42.1694 218 -40.9099 219 -41.7903 220 -42.3226 221 -42.1680 222 -42.3350 223 -42.6290 224 -42.7817 225 -42.1976 226 -41.9616 227 -42.2324 228 -42.2524 229 -39.3012 230 -38.6023 231 -38.8246 232 -38.7082 233 -38.7903 234 -39.3012 235 -39.0914 236 -38.6023 237 -38.8097 238 -38.8246 239 -38.7082 240 -38.7903 241 -38.7927 242 -39.0914 243 -38.8097 244 -38.7927 245 -96.5927 246 -96.4032 247 -97.0569 248 -96.7452 249 -96.7010 250 -96.5927 251 -97.4197 252 -96.4032 253 -97.2883 254 -97.0569 255 -96.7452 256 -96.7010 257 -96.1595 258 -97.4197 259 -97.2883 260 -96.1595 E-fermi : -3.4069 XC(G=0): -4.1912 alpha+bet : -3.4415 Fermi energy: -3.4068672168 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0041 2.00000 2 -32.0041 2.00000 3 -31.8094 2.00000 4 -31.8094 2.00000 5 -31.5534 2.00000 6 -31.5534 2.00000 7 -31.5449 2.00000 8 -31.5449 2.00000 9 -31.5269 2.00000 10 -31.5269 2.00000 11 -31.5158 2.00000 12 -31.5158 2.00000 13 -31.4315 2.00000 14 -31.4315 2.00000 15 -31.3241 2.00000 16 -31.3241 2.00000 17 -27.3196 2.00000 18 -27.3196 2.00000 19 -27.2733 2.00000 20 -27.2733 2.00000 21 -27.2415 2.00000 22 -27.2415 2.00000 23 -27.1109 2.00000 24 -27.1109 2.00000 25 -27.0148 2.00000 26 -27.0148 2.00000 27 -26.9490 2.00000 28 -26.9490 2.00000 29 -26.4872 2.00000 30 -26.4872 2.00000 31 -26.4048 2.00000 32 -26.4048 2.00000 33 -23.8633 2.00000 34 -23.8633 2.00000 35 -23.8388 2.00000 36 -23.8388 2.00000 37 -23.7373 2.00000 38 -23.7372 2.00000 39 -23.6904 2.00000 40 -23.6896 2.00000 41 -23.6173 2.00000 42 -23.6164 2.00000 43 -23.5674 2.00000 44 -23.5669 2.00000 45 -23.5078 2.00000 46 -23.5072 2.00000 47 -23.4504 2.00000 48 -23.4503 2.00000 49 -23.4425 2.00000 50 -23.4411 2.00000 51 -23.4296 2.00000 52 -23.4249 2.00000 53 -23.3987 2.00000 54 -23.3954 2.00000 55 -23.3695 2.00000 56 -23.3694 2.00000 57 -23.3189 2.00000 58 -23.3189 2.00000 59 -23.2876 2.00000 60 -23.2870 2.00000 61 -23.2665 2.00000 62 -23.2661 2.00000 63 -23.2556 2.00000 64 -23.2542 2.00000 65 -23.2310 2.00000 66 -23.2309 2.00000 67 -23.1809 2.00000 68 -23.1796 2.00000 69 -23.1774 2.00000 70 -23.1760 2.00000 71 -23.0967 2.00000 72 -23.0965 2.00000 73 -23.0716 2.00000 74 -23.0713 2.00000 75 -23.0600 2.00000 76 -23.0598 2.00000 77 -23.0542 2.00000 78 -23.0540 2.00000 79 -23.0463 2.00000 80 -23.0461 2.00000 81 -23.0402 2.00000 82 -23.0398 2.00000 83 -23.0040 2.00000 84 -23.0035 2.00000 85 -22.9983 2.00000 86 -22.9978 2.00000 87 -22.9755 2.00000 88 -22.9750 2.00000 89 -22.9532 2.00000 90 -22.9531 2.00000 91 -22.9178 2.00000 92 -22.9176 2.00000 93 -22.8634 2.00000 94 -22.8634 2.00000 95 -22.8344 2.00000 96 -22.8343 2.00000 97 -22.8181 2.00000 98 -22.8181 2.00000 99 -22.8010 2.00000 100 -22.8009 2.00000 101 -22.7777 2.00000 102 -22.7775 2.00000 103 -22.7578 2.00000 104 -22.7577 2.00000 105 -22.7302 2.00000 106 -22.7301 2.00000 107 -22.7148 2.00000 108 -22.7148 2.00000 109 -22.6560 2.00000 110 -22.6560 2.00000 111 -22.6094 2.00000 112 -22.6091 2.00000 113 -22.4113 2.00000 114 -22.4112 2.00000 115 -22.3211 2.00000 116 -22.3211 2.00000 117 -22.2460 2.00000 118 -22.2460 2.00000 119 -22.1911 2.00000 120 -22.1911 2.00000 121 -22.1464 2.00000 122 -22.1463 2.00000 123 -22.1362 2.00000 124 -22.1362 2.00000 125 -17.0533 2.00000 126 -17.0533 2.00000 127 -16.8816 2.00000 128 -16.8816 2.00000 129 -16.7203 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0.21124 10.64383 -0.004410 -0.002616 0.001024 5.97191 10.86870 13.57012 -0.016265 -0.000323 -0.012159 -0.02294 14.38107 12.39076 -0.004069 0.005589 -0.022355 1.06161 8.50349 11.79923 0.000691 -0.008765 0.012161 6.70285 17.05373 13.83400 0.007604 0.005617 -0.011638 0.57728 1.15277 21.16698 0.001442 -0.005677 0.004944 1.25807 8.35615 13.33921 0.001318 0.001599 -0.007264 6.35178 16.95833 12.30751 -0.002420 -0.006215 -0.014093 0.89458 2.56835 20.58214 0.003843 0.002408 -0.002075 2.22246 8.22036 9.07764 -0.003700 0.004741 -0.002374 2.94744 7.17779 8.14425 -0.009788 0.000192 -0.016684 0.60170 24.33924 11.60782 -0.001421 -0.008228 -0.016462 5.79284 14.25655 13.75774 -0.005939 -0.020980 -0.006487 0.28224 24.44989 13.13141 -0.009750 -0.011856 0.019592 6.27812 12.75715 13.77957 -0.005738 0.015433 -0.016503 5.03214 19.18273 18.43354 0.000239 0.003943 -0.000591 -0.03557 21.54137 19.67608 -0.010571 -0.007050 0.014369 4.75199 20.75213 18.50217 -0.001093 -0.001388 -0.002368 0.19135 19.92483 19.95985 -0.009762 -0.008338 -0.007368 5.95661 19.87476 11.26128 0.003043 0.001271 0.008153 1.85551 5.46145 14.10686 0.001112 0.002505 0.000725 6.02845 13.17000 20.48036 0.012478 -0.002002 -0.002630 0.59285 14.95139 17.73238 -0.008344 -0.002143 -0.004335 6.66856 21.16585 11.84362 0.003892 0.010944 0.002979 1.06353 4.16738 13.64161 0.002199 0.007388 -0.000284 6.51363 14.66214 20.92722 -0.003876 0.012613 -0.002517 -0.21699 14.31822 16.51174 -0.000331 0.002127 -0.002950 1.59917 20.53359 16.53258 0.003345 -0.003732 0.005396 6.10806 4.88059 8.86438 0.013851 -0.009977 -0.017369 1.49099 18.27448 19.70405 0.012850 -0.013752 -0.018358 4.80375 10.40049 18.28636 -0.000433 0.000020 -0.007753 0.43002 20.85502 17.51447 0.019918 0.011777 0.023880 7.52900 4.56343 8.32095 0.014707 0.007253 -0.009512 0.32312 18.06367 20.68121 -0.011261 -0.008470 -0.000303 6.26475 9.89368 18.46854 -0.010011 -0.000618 -0.013987 6.44338 23.43554 13.40461 -0.007235 -0.001681 -0.007294 0.17636 2.38373 11.24729 0.019657 0.007082 -0.007953 -0.51348 11.62314 15.38475 0.035872 -0.002428 -0.007923 4.91736 23.60165 13.57012 -0.016265 -0.000323 -0.012159 1.03162 1.64811 12.39076 -0.004069 0.005589 -0.022355 0.63145 12.64536 15.03304 -0.007767 -0.015688 -0.003136 0.00705 21.23645 11.79923 0.000691 -0.008765 0.012161 7.75741 4.32078 13.83400 0.007604 0.005617 -0.011638 -0.47728 13.88572 21.16698 0.001442 -0.005677 0.004944 6.56304 14.58432 16.75654 -0.004215 0.003373 -0.009195 0.20352 21.08910 13.33921 0.001318 0.001599 -0.007264 7.40634 4.22537 12.30751 -0.002420 -0.006215 -0.014093 -0.15998 15.30131 20.58214 0.003843 0.002408 -0.002075 6.18624 13.06834 16.98306 0.001754 0.009727 -0.000442 1.16790 20.95331 9.07764 -0.003700 0.004741 -0.002374 5.04862 17.50210 16.88143 0.003199 -0.000009 -0.000726 1.89288 19.91074 8.14425 -0.009788 0.000192 -0.016684 3.60536 18.01625 17.25391 -0.001097 -0.003709 -0.002053 6.84740 1.52360 13.75774 -0.005939 -0.020980 -0.006487 7.33268 0.02420 13.77957 -0.005738 0.015433 -0.016503 6.08670 6.44977 18.43354 0.000239 0.003943 -0.000591 1.01899 8.80841 19.67608 -0.010571 -0.007050 0.014369 5.80655 8.01918 18.50217 -0.001093 -0.001388 -0.002368 1.24591 7.19187 19.95985 -0.009762 -0.008338 -0.007368 1.64741 2.21843 17.73238 -0.008344 -0.002143 -0.004335 0.83757 1.58526 16.51174 -0.000331 0.002127 -0.002950 3.74919 23.13344 18.28636 -0.000433 0.000020 -0.007753 5.21019 22.62663 18.46854 -0.010011 -0.000618 -0.013987 -1.56804 24.35609 15.38475 0.035872 -0.002428 -0.007923 -0.42310 25.37832 15.03304 -0.007767 -0.015688 -0.003136 7.61760 1.85136 16.75654 -0.004215 0.003373 -0.009195 7.24080 0.33539 16.98306 0.001754 0.009727 -0.000442 6.10318 4.76914 16.88143 0.003199 -0.000009 -0.000726 4.65992 5.28330 17.25391 -0.001097 -0.003709 -0.002053 8.91146 7.90444 9.18533 0.005312 0.000222 -0.001208 4.73569 9.90075 10.31507 0.002604 -0.001090 0.000108 5.82336 6.65557 14.09054 -0.001565 -0.000913 -0.002452 1.92613 18.96871 11.24464 -0.002099 -0.002604 -0.004565 5.73437 2.56334 18.89441 0.006427 0.001410 0.006178 7.85690 20.63739 9.18533 0.005312 0.000222 -0.001208 -0.81233 17.45592 16.66211 0.002679 -0.002585 0.001408 3.68113 22.63371 10.31507 0.002604 -0.001090 0.000108 2.79120 15.68190 15.31741 0.003621 -0.000323 0.005998 4.76880 19.38852 14.09054 -0.001565 -0.000913 -0.002452 2.98069 6.23575 11.24464 -0.002099 -0.002604 -0.004565 4.67981 15.29629 18.89441 0.006427 0.001410 0.006178 1.80138 12.69152 18.98450 -0.001868 0.005090 0.004534 0.24223 4.72297 16.66211 0.002679 -0.002585 0.001408 3.84576 2.94894 15.31741 0.003621 -0.000323 0.005998 0.74682 25.42447 18.98450 -0.001868 0.005090 0.004534 1.60936 9.76403 10.34661 0.004816 -0.003036 -0.005799 7.71389 10.33250 11.23378 0.002141 -0.003483 0.005318 3.10232 5.99883 15.61838 -0.003899 0.000260 -0.001986 4.69222 19.65071 9.65840 -0.001831 0.002852 0.002979 2.81777 3.61119 18.34937 0.002691 -0.002427 0.002189 0.55480 22.49699 10.34661 0.004816 -0.003036 -0.005799 5.96358 16.17816 15.51709 -0.000811 -0.000580 -0.002255 6.65933 23.06545 11.23378 0.002141 -0.003483 0.005318 -0.16433 14.91109 14.49390 -0.001489 0.000418 0.003321 2.04776 18.73179 15.61838 -0.003899 0.000260 -0.001986 5.74678 6.91775 9.65840 -0.001831 0.002852 0.002979 1.76321 16.34415 18.34937 0.002691 -0.002427 0.002189 4.52861 12.01306 19.97419 -0.002719 0.003347 -0.001258 7.01814 3.44521 15.51709 -0.000811 -0.000580 -0.002255 0.89023 2.17814 14.49390 -0.001489 0.000418 0.003321 3.47405 24.74602 19.97419 -0.002719 0.003347 -0.001258 ----------------------------------------------------------------------------------- total drift: 0.015255 0.054017 0.051498 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7405033999 eV energy without entropy= -1371.7405033999 energy(sigma->0) = -1371.74050340 d Force = 0.1042044E-03[-0.158E-03, 0.366E-03] d Energy = 0.1477237E-03-0.435E-04 d Force = 0.9621017E+01[ 0.962E+01, 0.962E+01] d Ewald = 0.9621017E+01-0.134E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1078994E-02 (-0.1191093E-01) number of electron 1120.0000060 magnetization augmentation part 70.0667276 magnetization free energy = -0.135089886481E+04 energy without entropy= -0.135089886481E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2510638E-03 (-0.2835805E-03) number of electron 1120.0000060 magnetization augmentation part 70.0671208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 0.9106 free energy = -0.135089911588E+04 energy without entropy= -0.135089911588E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1173129E-04 (-0.6124818E-05) number of electron 1120.0000060 magnetization augmentation part 70.0669236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 1.0157 1.6377 free energy = -0.135089910414E+04 energy without entropy= -0.135089910414E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1194567E-05 (-0.5231697E-05) number of electron 1120.0000060 magnetization augmentation part 70.0669236 magnetization free energy = -0.135089910534E+04 energy without entropy= -0.135089910534E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4011 2 -42.7879 3 -43.4011 4 -42.8067 5 -42.9147 6 -42.9732 7 -42.7410 8 -42.7879 9 -42.6137 10 -42.8067 11 -42.9147 12 -43.0147 13 -42.9732 14 -42.7410 15 -42.6137 16 -43.0147 17 -98.0716 18 -98.8625 19 -98.7659 20 -98.1312 21 -98.0716 22 -98.6202 23 -98.8439 24 -98.8625 25 -98.7659 26 -98.1312 27 -98.9184 28 -98.6202 29 -98.8439 30 -98.5731 31 -98.9184 32 -98.5731 33 -77.6767 34 -77.8781 35 -77.8839 36 -77.2341 37 -78.8847 38 -77.6767 39 -78.1750 40 -78.4961 41 -78.3498 42 -78.4986 43 -77.6514 44 -78.3878 45 -78.4187 46 -77.4599 47 -78.4994 48 -78.0658 49 -77.9651 50 -77.8781 51 -78.3552 52 -78.4199 53 -77.8839 54 -78.2938 55 -78.6121 56 -78.4092 57 -78.3530 58 -77.8095 59 -77.2341 60 -77.9392 61 -78.1769 62 -78.6139 63 -78.6519 64 -78.9050 65 -78.6285 66 -78.6189 67 -78.4507 68 -78.0302 69 -78.8847 70 -78.8738 71 -79.2063 72 -78.6192 73 -78.7258 74 -78.8933 75 -78.1588 76 -78.1750 77 -78.4961 78 -78.1716 79 -78.3498 80 -78.4986 81 -77.6514 82 -78.4975 83 -78.3878 84 -78.4187 85 -77.4599 86 -78.4465 87 -78.4994 88 -78.0658 89 -77.9651 90 -78.5609 91 -78.3552 92 -78.4199 93 -78.1792 94 -78.2938 95 -78.6121 96 -78.2949 97 -78.4092 98 -78.3530 99 -77.8095 100 -78.4008 101 -77.9392 102 -78.1769 103 -77.9151 104 -78.6139 105 -78.8554 106 -78.4806 107 -78.6538 108 -78.6519 109 -78.9050 110 -78.6285 111 -78.7378 112 -78.6189 113 -78.4507 114 -78.0302 115 -78.9276 116 -78.8738 117 -79.2063 118 -79.1894 119 -78.6192 120 -78.7258 121 -78.8933 122 -78.6691 123 -78.1588 124 -78.6733 125 -78.1716 126 -78.4975 127 -78.4465 128 -78.5609 129 -78.1792 130 -78.2949 131 -78.4008 132 -77.9151 133 -78.8554 134 -78.4806 135 -78.6538 136 -78.7378 137 -78.9276 138 -79.1894 139 -78.6691 140 -78.6733 141 -42.6325 142 -42.2028 143 -41.8969 144 -42.3084 145 -41.9265 146 -42.1411 147 -41.4302 148 -41.6610 149 -42.4107 150 -42.4116 151 -41.8852 152 -41.9115 153 -41.7728 154 -42.3904 155 -41.8098 156 -41.2073 157 -42.6325 158 -42.1701 159 -42.4254 160 -42.2028 161 -42.1528 162 -42.4844 163 -41.6573 164 -42.1637 165 -42.8624 166 -42.1540 167 -42.1520 168 -41.8008 169 -41.6529 170 -42.2609 171 -41.8969 172 -42.6303 173 -42.3084 174 -42.2945 175 -41.4904 176 -42.7983 177 -42.1679 178 -40.9091 179 -41.9265 180 -42.1411 181 -41.4302 182 -41.7897 183 -41.6610 184 -42.4107 185 -42.4116 186 -42.3214 187 -41.8852 188 -41.9115 189 -41.7728 190 -42.1684 191 -42.3904 192 -41.8098 193 -41.2073 194 -42.3355 195 -42.1701 196 -42.4254 197 -42.6281 198 -42.1528 199 -42.4844 200 -42.7805 201 -41.6573 202 -42.1637 203 -42.8624 204 -42.1972 205 -42.1540 206 -42.1520 207 -41.8008 208 -41.9630 209 -41.6529 210 -42.2321 211 -42.2609 212 -42.2531 213 -42.6303 214 -42.2945 215 -41.4904 216 -42.7983 217 -42.1679 218 -40.9091 219 -41.7897 220 -42.3214 221 -42.1684 222 -42.3355 223 -42.6281 224 -42.7805 225 -42.1972 226 -41.9630 227 -42.2321 228 -42.2531 229 -39.3007 230 -38.6022 231 -38.8248 232 -38.7080 233 -38.7901 234 -39.3007 235 -39.0913 236 -38.6022 237 -38.8099 238 -38.8248 239 -38.7080 240 -38.7901 241 -38.7921 242 -39.0913 243 -38.8099 244 -38.7921 245 -96.5927 246 -96.4030 247 -97.0569 248 -96.7444 249 -96.7011 250 -96.5927 251 -97.4198 252 -96.4030 253 -97.2892 254 -97.0569 255 -96.7444 256 -96.7011 257 -96.1595 258 -97.4198 259 -97.2892 260 -96.1595 E-fermi : -3.4075 XC(G=0): -4.1914 alpha+bet : -3.4415 Fermi energy: -3.4074549337 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0037 2.00000 2 -32.0037 2.00000 3 -31.8094 2.00000 4 -31.8094 2.00000 5 -31.5535 2.00000 6 -31.5535 2.00000 7 -31.5451 2.00000 8 -31.5451 2.00000 9 -31.5265 2.00000 10 -31.5265 2.00000 11 -31.5156 2.00000 12 -31.5156 2.00000 13 -31.4313 2.00000 14 -31.4313 2.00000 15 -31.3240 2.00000 16 -31.3240 2.00000 17 -27.3187 2.00000 18 -27.3187 2.00000 19 -27.2732 2.00000 20 -27.2732 2.00000 21 -27.2407 2.00000 22 -27.2407 2.00000 23 -27.1094 2.00000 24 -27.1094 2.00000 25 -27.0142 2.00000 26 -27.0142 2.00000 27 -26.9484 2.00000 28 -26.9484 2.00000 29 -26.4870 2.00000 30 -26.4870 2.00000 31 -26.4044 2.00000 32 -26.4044 2.00000 33 -23.8623 2.00000 34 -23.8622 2.00000 35 -23.8381 2.00000 36 -23.8381 2.00000 37 -23.7371 2.00000 38 -23.7371 2.00000 39 -23.6908 2.00000 40 -23.6900 2.00000 41 -23.6181 2.00000 42 -23.6172 2.00000 43 -23.5676 2.00000 44 -23.5672 2.00000 45 -23.5070 2.00000 46 -23.5064 2.00000 47 -23.4503 2.00000 48 -23.4501 2.00000 49 -23.4423 2.00000 50 -23.4408 2.00000 51 -23.4294 2.00000 52 -23.4247 2.00000 53 -23.3981 2.00000 54 -23.3949 2.00000 55 -23.3693 2.00000 56 -23.3692 2.00000 57 -23.3185 2.00000 58 -23.3184 2.00000 59 -23.2876 2.00000 60 -23.2870 2.00000 61 -23.2667 2.00000 62 -23.2663 2.00000 63 -23.2558 2.00000 64 -23.2544 2.00000 65 -23.2301 2.00000 66 -23.2300 2.00000 67 -23.1811 2.00000 68 -23.1799 2.00000 69 -23.1766 2.00000 70 -23.1754 2.00000 71 -23.0959 2.00000 72 -23.0958 2.00000 73 -23.0714 2.00000 74 -23.0711 2.00000 75 -23.0591 2.00000 76 -23.0589 2.00000 77 -23.0538 2.00000 78 -23.0536 2.00000 79 -23.0464 2.00000 80 -23.0461 2.00000 81 -23.0398 2.00000 82 -23.0394 2.00000 83 -23.0035 2.00000 84 -23.0030 2.00000 85 -22.9979 2.00000 86 -22.9974 2.00000 87 -22.9748 2.00000 88 -22.9742 2.00000 89 -22.9527 2.00000 90 -22.9525 2.00000 91 -22.9172 2.00000 92 -22.9170 2.00000 93 -22.8615 2.00000 94 -22.8615 2.00000 95 -22.8339 2.00000 96 -22.8338 2.00000 97 -22.8178 2.00000 98 -22.8178 2.00000 99 -22.8006 2.00000 100 -22.8005 2.00000 101 -22.7769 2.00000 102 -22.7767 2.00000 103 -22.7571 2.00000 104 -22.7570 2.00000 105 -22.7299 2.00000 106 -22.7298 2.00000 107 -22.7145 2.00000 108 -22.7144 2.00000 109 -22.6557 2.00000 110 -22.6557 2.00000 111 -22.6102 2.00000 112 -22.6099 2.00000 113 -22.4120 2.00000 114 -22.4119 2.00000 115 -22.3203 2.00000 116 -22.3203 2.00000 117 -22.2469 2.00000 118 -22.2469 2.00000 119 -22.1903 2.00000 120 -22.1903 2.00000 121 -22.1467 2.00000 122 -22.1466 2.00000 123 -22.1348 2.00000 124 -22.1348 2.00000 125 -17.0535 2.00000 126 -17.0535 2.00000 127 -16.8828 2.00000 128 -16.8828 2.00000 129 -16.7204 2.00000 130 -16.7203 2.00000 131 -16.3593 2.00000 132 -16.3593 2.00000 133 -16.3286 2.00000 134 -16.3285 2.00000 135 -16.2585 2.00000 136 -16.2585 2.00000 137 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10.86901 13.57046 -0.017329 -0.001603 -0.013025 -0.02364 14.38249 12.39130 -0.003751 0.004632 -0.022808 1.06179 8.50312 11.79922 0.000347 -0.009445 0.013573 6.70302 17.05314 13.83386 0.007041 0.004498 -0.008890 0.57774 1.15317 21.16720 0.000187 -0.008318 0.005928 1.25806 8.35582 13.33928 0.001449 0.001864 -0.007252 6.35154 16.95799 12.30743 -0.000285 -0.004170 -0.011648 0.89496 2.56844 20.58215 0.003915 0.001446 -0.004144 2.22197 8.22033 9.07714 -0.003545 0.004650 -0.001898 2.94636 7.17793 8.14316 -0.010218 -0.000030 -0.016352 0.60163 24.33923 11.60770 -0.001474 -0.009756 -0.019173 5.79290 14.25628 13.75841 -0.006250 -0.022742 -0.007470 0.28228 24.44963 13.13119 -0.009993 -0.011936 0.020520 6.27840 12.75695 13.77911 -0.005762 0.015766 -0.016292 5.03232 19.18268 18.43361 -0.000355 0.004305 -0.000013 -0.03582 21.54136 19.67708 -0.010725 -0.006721 0.014500 4.75194 20.75209 18.50196 -0.000003 -0.002361 -0.001155 0.19158 19.92465 19.95985 -0.010097 -0.008261 -0.008938 5.95643 19.87454 11.26140 0.001841 0.000238 0.006281 1.85548 5.46142 14.10680 0.000790 0.002554 0.000260 6.02850 13.17012 20.48037 0.013597 -0.000535 -0.001782 0.59312 14.95146 17.73252 -0.008745 -0.003083 -0.005478 6.66842 21.16545 11.84385 0.004203 0.012454 0.002722 1.06366 4.16728 13.64167 0.001409 0.004574 0.000390 6.51396 14.66222 20.92753 -0.004511 0.011845 -0.002789 -0.21682 14.31828 16.51173 0.001195 0.001911 0.000721 1.59892 20.53323 16.53266 0.002954 -0.002489 0.005850 6.10786 4.88078 8.86412 0.009027 -0.003418 -0.014085 1.49129 18.27465 19.70403 0.013180 -0.014362 -0.019937 4.80389 10.40056 18.28608 -0.001500 -0.001080 -0.007627 0.43115 20.85562 17.51594 0.018663 0.011698 0.024678 7.52874 4.56350 8.32063 0.009823 0.005231 -0.007937 0.32333 18.06388 20.68122 -0.010217 -0.007418 -0.001573 6.26482 9.89405 18.46841 -0.008102 -0.002293 -0.012150 6.44308 23.43499 13.40442 -0.004876 -0.002381 -0.009445 0.17600 2.38478 11.24735 0.020808 0.005293 -0.008888 -0.51346 11.62311 15.38466 0.037172 -0.002350 -0.008337 4.91730 23.60196 13.57046 -0.017329 -0.001603 -0.013025 1.03092 1.64953 12.39130 -0.003751 0.004632 -0.022808 0.63151 12.64534 15.03269 -0.008335 -0.018528 -0.002572 0.00723 21.23607 11.79922 0.000347 -0.009445 0.013573 7.75758 4.32019 13.83386 0.007041 0.004498 -0.008890 -0.47682 13.88613 21.16720 0.000187 -0.008318 0.005928 6.56309 14.58431 16.75684 -0.004398 0.001975 -0.008184 0.20350 21.08878 13.33928 0.001449 0.001864 -0.007252 7.40610 4.22503 12.30743 -0.000285 -0.004170 -0.011648 -0.15960 15.30139 20.58215 0.003915 0.001446 -0.004144 6.18651 13.06830 16.98331 0.000077 0.007497 -0.001556 1.16741 20.95328 9.07714 -0.003545 0.004650 -0.001898 5.04882 17.50184 16.88146 0.001738 0.000337 0.000015 1.89180 19.91089 8.14316 -0.010218 -0.000030 -0.016352 3.60552 18.01604 17.25416 -0.002079 -0.004045 -0.002911 6.84746 1.52332 13.75841 -0.006250 -0.022742 -0.007470 7.33296 0.02400 13.77911 -0.005762 0.015766 -0.016292 6.08688 6.44973 18.43361 -0.000355 0.004305 -0.000013 1.01873 8.80840 19.67708 -0.010725 -0.006721 0.014500 5.80650 8.01913 18.50196 -0.000003 -0.002361 -0.001155 1.24614 7.19169 19.95985 -0.010097 -0.008261 -0.008938 1.64767 2.21851 17.73252 -0.008745 -0.003083 -0.005478 0.83774 1.58532 16.51173 0.001195 0.001911 0.000721 3.74933 23.13352 18.28608 -0.001500 -0.001080 -0.007627 5.21026 22.62700 18.46841 -0.008102 -0.002293 -0.012150 -1.56801 24.35606 15.38466 0.037172 -0.002350 -0.008337 -0.42305 25.37830 15.03269 -0.008335 -0.018528 -0.002572 7.61765 1.85135 16.75684 -0.004398 0.001975 -0.008184 7.24107 0.33535 16.98331 0.000077 0.007497 -0.001556 6.10338 4.76889 16.88146 0.001738 0.000337 0.000015 4.66008 5.28309 17.25416 -0.002079 -0.004045 -0.002911 8.91123 7.90497 9.18539 0.004780 -0.000257 -0.001188 4.73568 9.90086 10.31519 0.002719 -0.000821 -0.000301 5.82337 6.65548 14.09042 -0.001879 -0.001045 -0.002365 1.92615 18.96884 11.24424 -0.001921 -0.002774 -0.003823 5.73456 2.56327 18.89466 0.006585 0.001040 0.006479 7.85667 20.63792 9.18539 0.004780 -0.000257 -0.001188 -0.81212 17.45573 16.66183 0.002944 -0.002571 0.002176 3.68112 22.63381 10.31519 0.002719 -0.000821 -0.000301 2.79128 15.68205 15.31749 0.003627 -0.000805 0.006407 4.76881 19.38843 14.09042 -0.001879 -0.001045 -0.002365 2.98071 6.23588 11.24424 -0.001921 -0.002774 -0.003823 4.68000 15.29622 18.89466 0.006585 0.001040 0.006479 1.80146 12.69147 18.98439 -0.001449 0.004967 0.004563 0.24244 4.72278 16.66183 0.002944 -0.002571 0.002176 3.84583 2.94910 15.31749 0.003627 -0.000805 0.006407 0.74690 25.42442 18.98439 -0.001449 0.004967 0.004563 1.60957 9.76379 10.34660 0.004094 -0.003467 -0.005599 7.71395 10.33221 11.23400 0.001942 -0.003534 0.004976 3.10212 5.99893 15.61838 -0.003232 -0.000231 -0.002242 4.69206 19.65053 9.65846 -0.001824 0.003852 0.003263 2.81819 3.61123 18.34937 0.001898 -0.002436 0.002654 0.55501 22.49674 10.34660 0.004094 -0.003467 -0.005599 5.96356 16.17777 15.51720 -0.000616 -0.000451 -0.002474 6.65939 23.06517 11.23400 0.001942 -0.003534 0.004976 -0.16436 14.91123 14.49429 -0.001519 0.000028 0.003371 2.04757 18.73189 15.61838 -0.003232 -0.000231 -0.002242 5.74662 6.91757 9.65846 -0.001824 0.003852 0.003263 1.76363 16.34419 18.34937 0.001898 -0.002436 0.002654 4.52865 12.01324 19.97421 -0.001928 0.003208 -0.001119 7.01812 3.44482 15.51720 -0.000616 -0.000451 -0.002474 0.89020 2.17827 14.49429 -0.001519 0.000028 0.003371 3.47409 24.74619 19.97421 -0.001928 0.003208 -0.001119 ----------------------------------------------------------------------------------- total drift: 0.018499 0.053680 0.041742 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7412907985 eV energy without entropy= -1371.7412907985 energy(sigma->0) = -1371.74129080 d Force = 0.7215337E-03[ 0.674E-03, 0.770E-03] d Energy = 0.7873986E-03-0.659E-04 d Force = 0.7258777E+01[ 0.726E+01, 0.726E+01] d Ewald = 0.7258775E+01 0.148E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000787 1 .order -0.000722 -0.000770 -0.000674 (g-gl).g = 0.769E-02 g.g = 0.813E-02 gl.gl = 0.427E-02 g(Force) = 0.813E-02 g(Stress)= 0.000E+00 ortho =-0.595E-03 gamma = 1.80269 trial = 0.10909 opt step = 0.43635 (harmonic = 0.87444) maximal distance =0.00587078 next E = -1371.743588 (d E = -0.00308) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1229278E-02 (-0.1069699E+00) number of electron 1120.0000059 magnetization augmentation part 70.0647183 magnetization free energy = -0.135090033342E+04 energy without entropy= -0.135090033342E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2258910E-02 (-0.2523283E-02) number of electron 1120.0000059 magnetization augmentation part 70.0658847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9124 0.9124 free energy = -0.135090259233E+04 energy without entropy= -0.135090259233E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1206776E-03 (-0.5522479E-04) number of electron 1120.0000059 magnetization augmentation part 70.0652420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3336 1.0211 1.6462 free energy = -0.135090247165E+04 energy without entropy= -0.135090247165E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2084383E-04 (-0.4691795E-04) number of electron 1120.0000059 magnetization augmentation part 70.0646800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2827 1.9595 0.9444 0.9444 free energy = -0.135090245081E+04 energy without entropy= -0.135090245081E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.8665374E-06 (-0.7874749E-05) number of electron 1120.0000059 magnetization augmentation part 70.0646800 magnetization free energy = -0.135090244994E+04 energy without entropy= -0.135090244994E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4013 2 -42.7887 3 -43.4013 4 -42.8056 5 -42.9158 6 -42.9709 7 -42.7447 8 -42.7887 9 -42.6129 10 -42.8056 11 -42.9158 12 -43.0150 13 -42.9709 14 -42.7447 15 -42.6129 16 -43.0150 17 -98.0717 18 -98.8615 19 -98.7650 20 -98.1316 21 -98.0717 22 -98.6210 23 -98.8455 24 -98.8615 25 -98.7650 26 -98.1316 27 -98.9162 28 -98.6210 29 -98.8455 30 -98.5724 31 -98.9162 32 -98.5724 33 -77.6796 34 -77.8792 35 -77.8899 36 -77.2246 37 -78.8841 38 -77.6796 39 -78.1758 40 -78.4976 41 -78.3498 42 -78.4947 43 -77.6517 44 -78.3870 45 -78.4194 46 -77.4609 47 -78.4931 48 -78.0656 49 -77.9667 50 -77.8792 51 -78.3576 52 -78.4251 53 -77.8899 54 -78.2938 55 -78.6120 56 -78.4111 57 -78.3529 58 -77.8071 59 -77.2246 60 -77.9382 61 -78.1765 62 -78.6158 63 -78.6535 64 -78.9060 65 -78.6258 66 -78.6157 67 -78.4495 68 -78.0346 69 -78.8841 70 -78.8725 71 -79.2062 72 -78.6195 73 -78.7251 74 -78.8949 75 -78.1591 76 -78.1758 77 -78.4976 78 -78.1696 79 -78.3498 80 -78.4947 81 -77.6517 82 -78.4957 83 -78.3870 84 -78.4194 85 -77.4609 86 -78.4463 87 -78.4931 88 -78.0656 89 -77.9667 90 -78.5562 91 -78.3576 92 -78.4251 93 -78.1802 94 -78.2938 95 -78.6120 96 -78.2943 97 -78.4111 98 -78.3529 99 -77.8071 100 -78.3986 101 -77.9382 102 -78.1765 103 -77.9134 104 -78.6158 105 -78.8561 106 -78.4782 107 -78.6529 108 -78.6535 109 -78.9060 110 -78.6258 111 -78.7360 112 -78.6157 113 -78.4495 114 -78.0346 115 -78.9295 116 -78.8725 117 -79.2062 118 -79.1881 119 -78.6195 120 -78.7251 121 -78.8949 122 -78.6702 123 -78.1591 124 -78.6727 125 -78.1696 126 -78.4957 127 -78.4463 128 -78.5562 129 -78.1802 130 -78.2943 131 -78.3986 132 -77.9134 133 -78.8561 134 -78.4782 135 -78.6529 136 -78.7360 137 -78.9295 138 -79.1881 139 -78.6702 140 -78.6727 141 -42.6308 142 -42.2007 143 -41.9011 144 -42.3102 145 -41.9288 146 -42.1409 147 -41.4266 148 -41.6639 149 -42.4150 150 -42.4100 151 -41.8809 152 -41.9169 153 -41.7775 154 -42.3880 155 -41.8048 156 -41.2086 157 -42.6308 158 -42.1700 159 -42.4206 160 -42.2007 161 -42.1548 162 -42.4833 163 -41.6565 164 -42.1666 165 -42.8652 166 -42.1544 167 -42.1470 168 -41.8009 169 -41.6527 170 -42.2606 171 -41.9011 172 -42.6285 173 -42.3102 174 -42.2949 175 -41.4899 176 -42.7988 177 -42.1631 178 -40.9058 179 -41.9288 180 -42.1409 181 -41.4266 182 -41.7878 183 -41.6639 184 -42.4150 185 -42.4100 186 -42.3173 187 -41.8809 188 -41.9169 189 -41.7775 190 -42.1699 191 -42.3880 192 -41.8048 193 -41.2086 194 -42.3370 195 -42.1700 196 -42.4206 197 -42.6260 198 -42.1548 199 -42.4833 200 -42.7776 201 -41.6565 202 -42.1666 203 -42.8652 204 -42.1959 205 -42.1544 206 -42.1470 207 -41.8009 208 -41.9673 209 -41.6527 210 -42.2306 211 -42.2606 212 -42.2547 213 -42.6285 214 -42.2949 215 -41.4899 216 -42.7988 217 -42.1631 218 -40.9058 219 -41.7878 220 -42.3173 221 -42.1699 222 -42.3370 223 -42.6260 224 -42.7776 225 -42.1959 226 -41.9673 227 -42.2306 228 -42.2547 229 -39.3003 230 -38.6012 231 -38.8249 232 -38.7076 233 -38.7891 234 -39.3003 235 -39.0907 236 -38.6012 237 -38.8105 238 -38.8249 239 -38.7076 240 -38.7891 241 -38.7904 242 -39.0907 243 -38.8105 244 -38.7904 245 -96.5927 246 -96.4029 247 -97.0568 248 -96.7425 249 -96.7012 250 -96.5927 251 -97.4201 252 -96.4029 253 -97.2924 254 -97.0568 255 -96.7425 256 -96.7012 257 -96.1591 258 -97.4201 259 -97.2924 260 -96.1591 E-fermi : -3.4090 XC(G=0): -4.1930 alpha+bet : -3.4415 Fermi energy: -3.4089685166 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0033 2.00000 2 -32.0033 2.00000 3 -31.8088 2.00000 4 -31.8088 2.00000 5 -31.5537 2.00000 6 -31.5537 2.00000 7 -31.5456 2.00000 8 -31.5456 2.00000 9 -31.5250 2.00000 10 -31.5250 2.00000 11 -31.5144 2.00000 12 -31.5144 2.00000 13 -31.4309 2.00000 14 -31.4309 2.00000 15 -31.3230 2.00000 16 -31.3230 2.00000 17 -27.3162 2.00000 18 -27.3162 2.00000 19 -27.2738 2.00000 20 -27.2738 2.00000 21 -27.2387 2.00000 22 -27.2387 2.00000 23 -27.1070 2.00000 24 -27.1070 2.00000 25 -27.0130 2.00000 26 -27.0129 2.00000 27 -26.9471 2.00000 28 -26.9471 2.00000 29 -26.4861 2.00000 30 -26.4860 2.00000 31 -26.4042 2.00000 32 -26.4042 2.00000 33 -23.8599 2.00000 34 -23.8598 2.00000 35 -23.8370 2.00000 36 -23.8370 2.00000 37 -23.7373 2.00000 38 -23.7373 2.00000 39 -23.6920 2.00000 40 -23.6913 2.00000 41 -23.6197 2.00000 42 -23.6188 2.00000 43 -23.5686 2.00000 44 -23.5682 2.00000 45 -23.5058 2.00000 46 -23.5051 2.00000 47 -23.4503 2.00000 48 -23.4501 2.00000 49 -23.4412 2.00000 50 -23.4396 2.00000 51 -23.4286 2.00000 52 -23.4238 2.00000 53 -23.3965 2.00000 54 -23.3932 2.00000 55 -23.3693 2.00000 56 -23.3692 2.00000 57 -23.3171 2.00000 58 -23.3171 2.00000 59 -23.2881 2.00000 60 -23.2874 2.00000 61 -23.2678 2.00000 62 -23.2677 2.00000 63 -23.2564 2.00000 64 -23.2551 2.00000 65 -23.2295 2.00000 66 -23.2294 2.00000 67 -23.1823 2.00000 68 -23.1815 2.00000 69 -23.1737 2.00000 70 -23.1729 2.00000 71 -23.0941 2.00000 72 -23.0938 2.00000 73 -23.0711 2.00000 74 -23.0708 2.00000 75 -23.0569 2.00000 76 -23.0569 2.00000 77 -23.0532 2.00000 78 -23.0532 2.00000 79 -23.0479 2.00000 80 -23.0477 2.00000 81 -23.0387 2.00000 82 -23.0383 2.00000 83 -23.0030 2.00000 84 -23.0025 2.00000 85 -22.9968 2.00000 86 -22.9965 2.00000 87 -22.9726 2.00000 88 -22.9721 2.00000 89 -22.9524 2.00000 90 -22.9523 2.00000 91 -22.9152 2.00000 92 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-.524E+02 -.257E-11 -.318E-11 0.841E-11 -.111E+03 0.957E+02 0.524E+02 0.191E-01 0.204E-01 0.948E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.41643 15.11801 10.26077 0.022969 -0.021476 -0.011717 -0.37501 6.29045 12.71039 -0.006714 -0.009111 -0.001183 2.47099 2.38505 10.26077 0.022969 -0.021476 -0.011717 1.49442 10.12900 15.95666 -0.005880 -0.000153 0.007202 5.94022 15.32495 9.81670 0.010740 0.019042 -0.038328 8.38407 7.57034 18.86531 0.000997 -0.002755 0.004966 3.73702 12.76654 12.80545 -0.000947 0.008805 0.002043 -1.42957 19.02340 12.71039 -0.006714 -0.009111 -0.001183 8.05853 13.97591 18.86511 0.004843 -0.009738 -0.011060 0.43986 22.86196 15.95666 -0.005880 -0.000153 0.007202 6.99478 2.59200 9.81670 0.010740 0.019042 -0.038328 6.18669 10.21527 15.94825 0.007448 0.009582 0.005623 7.32951 20.30330 18.86531 0.000997 -0.002755 0.004966 4.79158 0.03359 12.80545 -0.000947 0.008805 0.002043 9.11309 1.24296 18.86511 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-0.000491 -0.011350 0.017555 6.70354 17.05137 13.83343 0.005448 0.001258 -0.000782 0.57912 1.15440 21.16784 -0.003391 -0.016269 0.008876 1.25801 8.35485 13.33950 0.001909 0.002646 -0.007449 6.35084 16.95696 12.30718 0.006541 0.002447 -0.003876 0.89610 2.56869 20.58216 0.004121 -0.001496 -0.010530 2.22050 8.22023 9.07565 -0.003096 0.004614 -0.000524 2.94312 7.17838 8.13989 -0.012411 -0.000695 -0.015113 0.60140 24.33921 11.60734 -0.001524 -0.014588 -0.027452 5.79307 14.25545 13.76044 -0.006613 -0.027892 -0.010496 0.28242 24.44885 13.13055 -0.010452 -0.011858 0.023047 6.27924 12.75634 13.77774 -0.005879 0.017169 -0.015786 5.03288 19.18254 18.43384 -0.002094 0.005336 0.001657 -0.03660 21.54132 19.68007 -0.011772 -0.006163 0.015018 4.75181 20.75195 18.50135 0.003441 -0.005175 0.002443 0.19225 19.92411 19.95984 -0.010977 -0.008128 -0.013712 5.95589 19.87386 11.26178 -0.001724 -0.002775 0.000589 1.85539 5.46133 14.10662 -0.000043 0.002523 -0.001257 6.02864 13.17048 20.48041 0.017089 0.003908 0.000806 0.59390 14.95168 17.73294 -0.010165 -0.006225 -0.008958 6.66802 21.16423 11.84453 0.005018 0.016878 0.001975 1.06405 4.16700 13.64182 -0.000996 -0.003937 0.002348 6.51497 14.66245 20.92848 -0.006216 0.010073 -0.003033 -0.21632 14.31846 16.51169 0.006044 0.001345 0.011930 1.59817 20.53216 16.53287 0.001810 0.000887 0.007041 6.10726 4.88135 8.86337 -0.005765 0.017166 -0.003886 1.49218 18.27515 19.70397 0.014531 -0.016385 -0.025100 4.80433 10.40079 18.28524 -0.004693 -0.004505 -0.007015 0.43452 20.85743 17.52035 0.015579 0.011700 0.026589 7.52796 4.56374 8.31969 -0.004970 -0.000706 -0.003211 0.32397 18.06448 20.68126 -0.006869 -0.004239 -0.005237 6.26503 9.89517 18.46801 -0.002192 -0.007532 -0.006590 6.44220 23.43334 13.40388 0.002439 -0.004362 -0.015966 0.17490 2.38792 11.24752 0.025326 -0.000872 -0.011264 -0.51337 11.62302 15.38439 0.041155 -0.002067 -0.009700 4.91713 23.60288 13.57148 -0.020744 -0.005212 -0.015791 1.02882 1.65380 12.39292 -0.003042 0.001728 -0.025262 0.63167 12.64528 15.03166 -0.010297 -0.027136 -0.001002 0.00777 21.23495 11.79920 -0.000491 -0.011350 0.017555 7.75810 4.31841 13.83343 0.005448 0.001258 -0.000782 -0.47544 13.88735 21.16784 -0.003391 -0.016269 0.008876 6.56324 14.58428 16.75771 -0.004766 -0.001748 -0.005482 0.20345 21.08780 13.33950 0.001909 0.002646 -0.007449 7.40540 4.22401 12.30718 0.006541 0.002447 -0.003876 -0.15846 15.30164 20.58216 0.004121 -0.001496 -0.010530 6.18733 13.06819 16.98404 -0.004813 0.000680 -0.004885 1.16594 20.95319 9.07565 -0.003096 0.004614 -0.000524 5.04940 17.50109 16.88156 -0.002520 0.001365 0.002053 1.88856 19.91133 8.13989 -0.012411 -0.000695 -0.015113 3.60599 18.01542 17.25491 -0.004425 -0.004986 -0.005736 6.84763 1.52249 13.76044 -0.006613 -0.027892 -0.010496 7.33379 0.02339 13.77774 -0.005879 0.017169 -0.015786 6.08744 6.44959 18.43384 -0.002094 0.005336 0.001657 1.01796 8.80837 19.68007 -0.011772 -0.006163 0.015018 5.80637 8.01900 18.50135 0.003441 -0.005175 0.002443 1.24680 7.19116 19.95984 -0.010977 -0.008128 -0.013712 1.64846 2.21873 17.73294 -0.010165 -0.006225 -0.008958 0.83824 1.58551 16.51169 0.006044 0.001345 0.011930 3.74977 23.13374 18.28524 -0.004693 -0.004505 -0.007015 5.21047 22.62813 18.46801 -0.002192 -0.007532 -0.006590 -1.56793 24.35597 15.38439 0.041155 -0.002067 -0.009700 -0.42289 25.37823 15.03166 -0.010297 -0.027136 -0.001002 7.61780 1.85132 16.75771 -0.004766 -0.001748 -0.005482 7.24189 0.33523 16.98404 -0.004813 0.000680 -0.004885 6.10396 4.76814 16.88156 -0.002520 0.001365 0.002053 4.66055 5.28247 17.25491 -0.004425 -0.004986 -0.005736 8.91052 7.90656 9.18557 0.004206 -0.002726 -0.000423 4.73563 9.90117 10.31554 0.003045 -0.000525 -0.001896 5.82340 6.65521 14.09005 -0.002668 -0.000811 -0.001081 1.92621 18.96922 11.24301 -0.002408 -0.002480 -0.001964 5.73514 2.56307 18.89540 0.006871 0.000219 0.006615 7.85596 20.63951 9.18557 0.004206 -0.002726 -0.000423 -0.81150 17.45516 16.66099 0.001581 -0.001541 0.006090 3.68107 22.63413 10.31554 0.003045 -0.000525 -0.001896 2.79149 15.68251 15.31772 0.004056 -0.002024 0.007626 4.76885 19.38816 14.09005 -0.002668 -0.000811 -0.001081 2.98077 6.23626 11.24301 -0.002408 -0.002480 -0.001964 4.68058 15.29603 18.89540 0.006871 0.000219 0.006615 1.80169 12.69131 18.98408 -0.000191 0.004704 0.004774 0.24306 4.72221 16.66099 0.001581 -0.001541 0.006090 3.84605 2.94955 15.31772 0.004056 -0.002024 0.007626 0.74713 25.42426 18.98408 -0.000191 0.004704 0.004774 1.61021 9.76306 10.34659 0.002943 -0.004255 -0.004782 7.71412 10.33136 11.23467 0.002329 -0.005044 0.005434 3.10154 5.99922 15.61839 -0.001828 -0.001287 -0.002833 4.69159 19.64999 9.65864 -0.001707 0.006107 0.004205 2.81942 3.61135 18.34939 0.000365 -0.001266 0.002451 0.55565 22.49602 10.34659 0.002943 -0.004255 -0.004782 5.96353 16.17661 15.51751 0.000320 -0.001013 -0.003582 6.65956 23.06431 11.23467 0.002329 -0.005044 0.005434 -0.16446 14.91164 14.49549 -0.002186 -0.001191 0.001022 2.04698 18.73218 15.61839 -0.001828 -0.001287 -0.002833 5.74615 6.91704 9.65864 -0.001707 0.006107 0.004205 1.76486 16.34430 18.34939 0.000365 -0.001266 0.002451 4.52878 12.01377 19.97427 -0.000600 0.003743 -0.001736 7.01808 3.44366 15.51751 0.000320 -0.001013 -0.003582 0.89010 2.17869 14.49549 -0.002186 -0.001191 0.001022 3.47422 24.74672 19.97427 -0.000600 0.003743 -0.001736 ----------------------------------------------------------------------------------- total drift: 0.003580 0.042719 0.040873 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7430178979 eV energy without entropy= -1371.7430178979 energy(sigma->0) = -1371.74301790 d Force = 0.1662310E-02[ 0.130E-02, 0.202E-02] d Energy = 0.1727099E-02-0.648E-04 d Force = 0.2179912E+02[ 0.218E+02, 0.218E+02] d Ewald = 0.2179912E+02-0.299E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4526419E-02 (-0.4270889E+00) number of electron 1120.0000055 magnetization augmentation part 70.0606152 magnetization free energy = -0.135089792439E+04 energy without entropy= -0.135089792439E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9070714E-02 (-0.1004936E-01) number of electron 1120.0000055 magnetization augmentation part 70.0631809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9116 0.9116 free energy = -0.135090699511E+04 energy without entropy= -0.135090699511E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4784378E-03 (-0.2155679E-03) number of electron 1120.0000055 magnetization augmentation part 70.0616782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3369 1.0246 1.6492 free energy = -0.135090651667E+04 energy without entropy= -0.135090651667E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1031126E-03 (-0.1841085E-03) number of electron 1120.0000055 magnetization augmentation part 70.0604045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2822 1.9574 0.9446 0.9446 free energy = -0.135090641356E+04 energy without entropy= -0.135090641356E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.9459705E-05 (-0.3164522E-04) number of electron 1120.0000055 magnetization augmentation part 70.0608973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 2.3658 1.0272 1.0272 0.8571 free energy = -0.135090640410E+04 energy without entropy= -0.135090640410E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1108355E-04 (-0.7795350E-05) number of electron 1120.0000055 magnetization augmentation part 70.0609587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 2.4375 1.0963 1.0963 0.9473 0.9473 free energy = -0.135090641518E+04 energy without entropy= -0.135090641518E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5913884E-05 (-0.2296247E-06) number of electron 1120.0000055 magnetization augmentation part 70.0609587 magnetization free energy = -0.135090642109E+04 energy without entropy= -0.135090642109E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4020 2 -42.7902 3 -43.4020 4 -42.8030 5 -42.9185 6 -42.9658 7 -42.7530 8 -42.7902 9 -42.6109 10 -42.8030 11 -42.9185 12 -43.0156 13 -42.9658 14 -42.7530 15 -42.6109 16 -43.0156 17 -98.0718 18 -98.8592 19 -98.7634 20 -98.1320 21 -98.0718 22 -98.6225 23 -98.8490 24 -98.8592 25 -98.7634 26 -98.1320 27 -98.9114 28 -98.6225 29 -98.8490 30 -98.5708 31 -98.9114 32 -98.5708 33 -77.6858 34 -77.8819 35 -77.9001 36 -77.2060 37 -78.8832 38 -77.6858 39 -78.1772 40 -78.5009 41 -78.3497 42 -78.4877 43 -77.6518 44 -78.3851 45 -78.4211 46 -77.4634 47 -78.4806 48 -78.0643 49 -77.9698 50 -77.8819 51 -78.3620 52 -78.4355 53 -77.9001 54 -78.2939 55 -78.6121 56 -78.4142 57 -78.3533 58 -77.8023 59 -77.2060 60 -77.9364 61 -78.1760 62 -78.6196 63 -78.6566 64 -78.9081 65 -78.6201 66 -78.6095 67 -78.4474 68 -78.0438 69 -78.8832 70 -78.8699 71 -79.2064 72 -78.6201 73 -78.7237 74 -78.8980 75 -78.1596 76 -78.1772 77 -78.5009 78 -78.1654 79 -78.3497 80 -78.4877 81 -77.6518 82 -78.4922 83 -78.3851 84 -78.4211 85 -77.4634 86 -78.4455 87 -78.4806 88 -78.0643 89 -77.9698 90 -78.5466 91 -78.3620 92 -78.4355 93 -78.1819 94 -78.2939 95 -78.6121 96 -78.2931 97 -78.4142 98 -78.3533 99 -77.8023 100 -78.3937 101 -77.9364 102 -78.1760 103 -77.9101 104 -78.6196 105 -78.8575 106 -78.4732 107 -78.6511 108 -78.6566 109 -78.9081 110 -78.6201 111 -78.7323 112 -78.6095 113 -78.4474 114 -78.0438 115 -78.9329 116 -78.8699 117 -79.2064 118 -79.1857 119 -78.6201 120 -78.7237 121 -78.8980 122 -78.6727 123 -78.1596 124 -78.6710 125 -78.1654 126 -78.4922 127 -78.4455 128 -78.5466 129 -78.1819 130 -78.2931 131 -78.3937 132 -77.9101 133 -78.8575 134 -78.4732 135 -78.6511 136 -78.7323 137 -78.9329 138 -79.1857 139 -78.6727 140 -78.6710 141 -42.6270 142 -42.1966 143 -41.9100 144 -42.3142 145 -41.9332 146 -42.1407 147 -41.4187 148 -41.6694 149 -42.4238 150 -42.4063 151 -41.8714 152 -41.9280 153 -41.7873 154 -42.3811 155 -41.7946 156 -41.2113 157 -42.6270 158 -42.1696 159 -42.4116 160 -42.1966 161 -42.1588 162 -42.4813 163 -41.6549 164 -42.1724 165 -42.8706 166 -42.1550 167 -42.1374 168 -41.8012 169 -41.6524 170 -42.2598 171 -41.9100 172 -42.6253 173 -42.3142 174 -42.2962 175 -41.4882 176 -42.7987 177 -42.1529 178 -40.8996 179 -41.9332 180 -42.1407 181 -41.4187 182 -41.7839 183 -41.6694 184 -42.4238 185 -42.4063 186 -42.3091 187 -41.8714 188 -41.9280 189 -41.7873 190 -42.1724 191 -42.3811 192 -41.7946 193 -41.2113 194 -42.3396 195 -42.1696 196 -42.4116 197 -42.6218 198 -42.1588 199 -42.4813 200 -42.7717 201 -41.6549 202 -42.1724 203 -42.8706 204 -42.1934 205 -42.1550 206 -42.1374 207 -41.8012 208 -41.9759 209 -41.6524 210 -42.2275 211 -42.2598 212 -42.2575 213 -42.6253 214 -42.2962 215 -41.4882 216 -42.7987 217 -42.1529 218 -40.8996 219 -41.7839 220 -42.3091 221 -42.1724 222 -42.3396 223 -42.6218 224 -42.7717 225 -42.1934 226 -41.9759 227 -42.2275 228 -42.2575 229 -39.2992 230 -38.5988 231 -38.8251 232 -38.7070 233 -38.7866 234 -39.2992 235 -39.0892 236 -38.5988 237 -38.8119 238 -38.8251 239 -38.7070 240 -38.7866 241 -38.7866 242 -39.0892 243 -38.8119 244 -38.7866 245 -96.5927 246 -96.4023 247 -97.0566 248 -96.7388 249 -96.7014 250 -96.5927 251 -97.4205 252 -96.4023 253 -97.2989 254 -97.0566 255 -96.7388 256 -96.7014 257 -96.1579 258 -97.4205 259 -97.2989 260 -96.1579 E-fermi : -3.4102 XC(G=0): -4.1953 alpha+bet : -3.4415 Fermi energy: -3.4102211097 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0021 2.00000 2 -32.0021 2.00000 3 -31.8073 2.00000 4 -31.8073 2.00000 5 -31.5539 2.00000 6 -31.5539 2.00000 7 -31.5469 2.00000 8 -31.5469 2.00000 9 -31.5217 2.00000 10 -31.5217 2.00000 11 -31.5118 2.00000 12 -31.5118 2.00000 13 -31.4303 2.00000 14 -31.4303 2.00000 15 -31.3206 2.00000 16 -31.3206 2.00000 17 -27.3108 2.00000 18 -27.3108 2.00000 19 -27.2755 2.00000 20 -27.2755 2.00000 21 -27.2343 2.00000 22 -27.2343 2.00000 23 -27.1023 2.00000 24 -27.1023 2.00000 25 -27.0105 2.00000 26 -27.0105 2.00000 27 -26.9445 2.00000 28 -26.9445 2.00000 29 -26.4841 2.00000 30 -26.4841 2.00000 31 -26.4040 2.00000 32 -26.4040 2.00000 33 -23.8552 2.00000 34 -23.8551 2.00000 35 -23.8352 2.00000 36 -23.8351 2.00000 37 -23.7377 2.00000 38 -23.7376 2.00000 39 -23.6941 2.00000 40 -23.6934 2.00000 41 -23.6228 2.00000 42 -23.6220 2.00000 43 -23.5708 2.00000 44 -23.5704 2.00000 45 -23.5031 2.00000 46 -23.5025 2.00000 47 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7.08349 0.43824 20.48048 0.024337 0.012883 0.005796 7.72176 8.42885 11.84588 0.006797 0.025372 0.000601 0.01028 16.89940 13.64213 -0.005730 -0.020901 0.006408 7.57154 1.92996 20.93038 -0.009839 0.006192 -0.003839 2.65123 7.79705 16.53330 -0.001325 0.009073 0.010358 5.05151 17.61544 8.86186 -0.035579 0.058740 0.016695 2.54854 5.54320 19.70384 0.016751 -0.019820 -0.034800 1.49584 8.12810 17.52915 0.012810 0.013039 0.029073 6.47185 17.29715 8.31779 -0.034736 -0.012874 0.006368 1.37982 5.33274 20.68133 0.000002 0.002175 -0.012589 8.72902 0.49851 10.65874 -0.012376 0.017557 -0.006246 7.49498 10.69709 13.40278 0.016838 -0.008427 -0.028743 -0.88186 15.12715 11.24787 0.032367 -0.012657 -0.016514 7.17224 0.21339 10.63918 0.012906 0.008670 -0.012746 5.97135 10.87176 13.57353 -0.027449 -0.012557 -0.021321 -0.02994 14.39528 12.39616 -0.001559 -0.003768 -0.029026 1.06341 8.49976 11.79916 -0.002294 -0.014997 0.025314 6.70458 17.04782 13.83257 0.001930 -0.005616 0.016259 0.58189 1.15684 21.16913 -0.010570 -0.032010 0.014226 1.25791 8.35290 13.33994 0.002598 0.003934 -0.007795 6.34943 16.95491 12.30668 0.019636 0.015606 0.011586 0.89837 2.56920 20.58219 0.004464 -0.007644 -0.023445 2.21756 8.22004 9.07266 -0.002295 0.004240 0.002128 2.93664 7.17926 8.13334 -0.018335 -0.002171 -0.011364 0.60095 24.33916 11.60662 -0.001786 -0.024780 -0.044548 5.79340 14.25379 13.76451 -0.007740 -0.038842 -0.016697 0.28269 24.44729 13.12927 -0.011968 -0.011968 0.028476 6.28091 12.75512 13.77500 -0.006169 0.019682 -0.014387 5.03399 19.18226 18.43429 -0.005797 0.007197 0.004829 -0.03815 21.54125 19.68606 -0.015406 -0.007710 0.016204 4.75155 20.75169 18.50011 0.010506 -0.011085 0.009709 0.19358 19.92305 19.95981 -0.012864 -0.007790 -0.023414 5.95482 19.87251 11.26252 -0.008797 -0.009010 -0.010569 1.85521 5.46114 14.10626 -0.001749 0.002404 -0.004253 6.02893 13.17120 20.48048 0.024337 0.012883 0.005796 0.59548 14.95212 17.73378 -0.012862 -0.012126 -0.016075 6.66720 21.16180 11.84588 0.006797 0.025372 0.000601 1.06484 4.16645 13.64213 -0.005730 -0.020901 0.006408 6.51698 14.66292 20.93038 -0.009839 0.006192 -0.003839 -0.21532 14.31884 16.51161 0.015319 0.000089 0.034129 1.59667 20.53001 16.53330 -0.001325 0.009073 0.010358 6.10607 4.88248 8.86186 -0.035579 0.058740 0.016695 1.49398 18.27615 19.70384 0.016751 -0.019820 -0.034800 4.80519 10.40124 18.28356 -0.010597 -0.011682 -0.006177 0.44128 20.86106 17.52915 0.012810 0.013039 0.029073 7.52641 4.56420 8.31779 -0.034736 -0.012874 0.006368 0.32526 18.06569 20.68133 0.000002 0.002175 -0.012589 6.26545 9.89741 18.46721 0.009083 -0.017980 0.003835 6.44042 23.43005 13.40278 0.016838 -0.008427 -0.028743 0.17270 2.39420 11.24787 0.032367 -0.012657 -0.016514 -0.51320 11.62285 15.38385 0.048945 -0.001800 -0.012200 4.91679 23.60472 13.57353 -0.027449 -0.012557 -0.021321 1.02462 1.66233 12.39616 -0.001559 -0.003768 -0.029026 0.63200 12.64515 15.02959 -0.014080 -0.044435 0.001987 0.00885 21.23272 11.79916 -0.002294 -0.014997 0.025314 7.75913 4.31486 13.83257 0.001930 -0.005616 0.016259 -0.47267 13.88980 21.16913 -0.010570 -0.032010 0.014226 6.56355 14.58421 16.75945 -0.005765 -0.009641 0.000239 0.20335 21.08586 13.33994 0.002598 0.003934 -0.007795 7.40399 4.22196 12.30668 0.019636 0.015606 0.011586 -0.15619 15.30215 20.58219 0.004464 -0.007644 -0.023445 6.18897 13.06796 16.98550 -0.014068 -0.012141 -0.011212 1.16300 20.95300 9.07266 -0.002295 0.004240 0.002128 5.05057 17.49958 16.88174 -0.011235 0.003458 0.006266 1.88208 19.91222 8.13334 -0.018335 -0.002171 -0.011364 3.60694 18.01418 17.25641 -0.009178 -0.007035 -0.011161 6.84796 1.52083 13.76451 -0.007740 -0.038842 -0.016697 7.33547 0.02216 13.77500 -0.006169 0.019682 -0.014387 6.08854 6.44931 18.43429 -0.005797 0.007197 0.004829 1.01641 8.80829 19.68606 -0.015406 -0.007710 0.016204 5.80611 8.01874 18.50011 0.010506 -0.011085 0.009709 1.24814 7.19009 19.95981 -0.012864 -0.007790 -0.023414 1.65004 2.21917 17.73378 -0.012862 -0.012126 -0.016075 0.83924 1.58588 16.51161 0.015319 0.000089 0.034129 3.75064 23.13419 18.28356 -0.010597 -0.011682 -0.006177 5.21089 22.63037 18.46721 0.009083 -0.017980 0.003835 -1.56776 24.35580 15.38385 0.048945 -0.001800 -0.012200 -0.42256 25.37811 15.02959 -0.014080 -0.044435 0.001987 7.61811 1.85126 16.75945 -0.005765 -0.009641 0.000239 7.24353 0.33500 16.98550 -0.014068 -0.012141 -0.011212 6.10513 4.76663 16.88174 -0.011235 0.003458 0.006266 4.66150 5.28123 17.25641 -0.009178 -0.007035 -0.011161 8.90912 7.90974 9.18593 0.002011 -0.003586 0.000571 4.73554 9.90180 10.31624 0.004179 -0.001715 -0.005718 5.82347 6.65467 14.08930 -0.004206 -0.000461 0.000809 1.92632 18.96997 11.24056 -0.002978 -0.001472 -0.001690 5.73630 2.56268 18.89687 0.006672 -0.000558 0.006399 7.85456 20.64270 9.18593 0.002011 -0.003586 0.000571 -0.81025 17.45403 16.65930 -0.000709 0.000359 0.010508 3.68098 22.63475 10.31624 0.004179 -0.001715 -0.005718 2.79193 15.68342 15.31819 0.004350 -0.004979 0.010067 4.76891 19.38763 14.08930 -0.004206 -0.000461 0.000809 2.98088 6.23702 11.24056 -0.002978 -0.001472 -0.001690 4.68174 15.29563 18.89687 0.006672 -0.000558 0.006399 1.80215 12.69100 18.98345 0.000960 0.004508 0.005996 0.24431 4.72107 16.65930 -0.000709 0.000359 0.010508 3.84649 2.95047 15.31819 0.004350 -0.004979 0.010067 0.74759 25.42395 18.98345 0.000960 0.004508 0.005996 1.61148 9.76161 10.34655 -0.000989 -0.003683 -0.001860 7.71447 10.32965 11.23602 0.001928 -0.006792 0.004959 3.10037 5.99980 15.61840 0.000761 -0.002767 -0.004603 4.69066 19.64892 9.65901 -0.000245 0.011587 0.005106 2.82189 3.61158 18.34941 -0.004208 -0.000497 0.004920 0.55692 22.49456 10.34655 -0.000989 -0.003683 -0.001860 5.96345 16.17429 15.51815 0.002239 -0.000991 -0.006960 6.65991 23.06260 11.23602 0.001928 -0.006792 0.004959 -0.16465 14.91247 14.49787 -0.001863 -0.003374 -0.006735 2.04581 18.73276 15.61840 0.000761 -0.002767 -0.004603 5.74522 6.91597 9.65901 -0.000245 0.011587 0.005106 1.76733 16.34453 18.34941 -0.004208 -0.000497 0.004920 4.52902 12.01482 19.97440 0.002883 0.004385 -0.003080 7.01801 3.44133 15.51815 0.002239 -0.000991 -0.006960 0.88991 2.17951 14.49787 -0.001863 -0.003374 -0.006735 3.47446 24.74778 19.97440 0.002883 0.004385 -0.003080 ----------------------------------------------------------------------------------- total drift: -0.000302 0.050793 0.043051 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7437280635 eV energy without entropy= -1371.7437280635 energy(sigma->0) = -1371.74372806 d Force = 0.7032413E-03[-0.120E-02, 0.261E-02] d Energy = 0.7101655E-03-0.692E-05 d Force = 0.4370082E+02[ 0.438E+02, 0.436E+02] d Ewald = 0.4370081E+02 0.636E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1693678E-02 (-0.4241071E-01) number of electron 1120.0000057 magnetization augmentation part 70.0625833 magnetization free energy = -0.135090472150E+04 energy without entropy= -0.135090472150E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.9042280E-03 (-0.9939731E-03) number of electron 1120.0000057 magnetization augmentation part 70.0619421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9130 0.9130 free energy = -0.135090562573E+04 energy without entropy= -0.135090562573E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4146923E-04 (-0.2038495E-04) number of electron 1120.0000057 magnetization augmentation part 70.0621954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 1.0241 1.6466 free energy = -0.135090558426E+04 energy without entropy= -0.135090558426E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1338762E-05 (-0.1723357E-04) number of electron 1120.0000057 magnetization augmentation part 70.0624747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 1.9450 0.9620 0.9620 free energy = -0.135090558560E+04 energy without entropy= -0.135090558560E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1986627E-05 (-0.2647761E-05) number of electron 1120.0000057 magnetization augmentation part 70.0624747 magnetization free energy = -0.135090558759E+04 energy without entropy= -0.135090558759E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4017 2 -42.7894 3 -43.4017 4 -42.8031 5 -42.9174 6 -42.9668 7 -42.7510 8 -42.7894 9 -42.6111 10 -42.8031 11 -42.9174 12 -43.0148 13 -42.9668 14 -42.7510 15 -42.6111 16 -43.0148 17 -98.0714 18 -98.8591 19 -98.7633 20 -98.1320 21 -98.0714 22 -98.6215 23 -98.8479 24 -98.8591 25 -98.7633 26 -98.1320 27 -98.9121 28 -98.6215 29 -98.8479 30 -98.5710 31 -98.9121 32 -98.5710 33 -77.6833 34 -77.8807 35 -77.8966 36 -77.2117 37 -78.8834 38 -77.6833 39 -78.1764 40 -78.5000 41 -78.3488 42 -78.4896 43 -77.6522 44 -78.3849 45 -78.4198 46 -77.4626 47 -78.4839 48 -78.0641 49 -77.9689 50 -77.8807 51 -78.3601 52 -78.4323 53 -77.8966 54 -78.2933 55 -78.6119 56 -78.4127 57 -78.3525 58 -77.8038 59 -77.2117 60 -77.9366 61 -78.1763 62 -78.6183 63 -78.6551 64 -78.9074 65 -78.6215 66 -78.6110 67 -78.4473 68 -78.0419 69 -78.8834 70 -78.8704 71 -79.2061 72 -78.6195 73 -78.7238 74 -78.8972 75 -78.1592 76 -78.1764 77 -78.5000 78 -78.1663 79 -78.3488 80 -78.4896 81 -77.6522 82 -78.4924 83 -78.3849 84 -78.4198 85 -77.4626 86 -78.4451 87 -78.4839 88 -78.0641 89 -77.9689 90 -78.5489 91 -78.3601 92 -78.4323 93 -78.1811 94 -78.2933 95 -78.6119 96 -78.2932 97 -78.4127 98 -78.3525 99 -77.8038 100 -78.3946 101 -77.9366 102 -78.1763 103 -77.9108 104 -78.6183 105 -78.8571 106 -78.4741 107 -78.6520 108 -78.6551 109 -78.9074 110 -78.6215 111 -78.7331 112 -78.6110 113 -78.4473 114 -78.0419 115 -78.9311 116 -78.8704 117 -79.2061 118 -79.1861 119 -78.6195 120 -78.7238 121 -78.8972 122 -78.6718 123 -78.1592 124 -78.6712 125 -78.1663 126 -78.4924 127 -78.4451 128 -78.5489 129 -78.1811 130 -78.2932 131 -78.3946 132 -77.9108 133 -78.8571 134 -78.4741 135 -78.6520 136 -78.7331 137 -78.9311 138 -79.1861 139 -78.6718 140 -78.6712 141 -42.6281 142 -42.1975 143 -41.9075 144 -42.3131 145 -41.9311 146 -42.1407 147 -41.4203 148 -41.6668 149 -42.4212 150 -42.4069 151 -41.8736 152 -41.9237 153 -41.7853 154 -42.3823 155 -41.7967 156 -41.2114 157 -42.6281 158 -42.1692 159 -42.4149 160 -42.1975 161 -42.1571 162 -42.4823 163 -41.6548 164 -42.1705 165 -42.8690 166 -42.1543 167 -42.1405 168 -41.8014 169 -41.6521 170 -42.2598 171 -41.9075 172 -42.6269 173 -42.3131 174 -42.2962 175 -41.4879 176 -42.7992 177 -42.1552 178 -40.9023 179 -41.9311 180 -42.1407 181 -41.4203 182 -41.7851 183 -41.6668 184 -42.4212 185 -42.4069 186 -42.3116 187 -41.8736 188 -41.9237 189 -41.7853 190 -42.1707 191 -42.3823 192 -41.7967 193 -41.2114 194 -42.3379 195 -42.1692 196 -42.4149 197 -42.6227 198 -42.1571 199 -42.4823 200 -42.7733 201 -41.6548 202 -42.1705 203 -42.8690 204 -42.1939 205 -42.1543 206 -42.1405 207 -41.8014 208 -41.9730 209 -41.6521 210 -42.2283 211 -42.2598 212 -42.2562 213 -42.6269 214 -42.2962 215 -41.4879 216 -42.7992 217 -42.1552 218 -40.9023 219 -41.7851 220 -42.3116 221 -42.1707 222 -42.3379 223 -42.6227 224 -42.7733 225 -42.1939 226 -41.9730 227 -42.2283 228 -42.2562 229 -39.2987 230 -38.5988 231 -38.8247 232 -38.7068 233 -38.7870 234 -39.2987 235 -39.0893 236 -38.5988 237 -38.8117 238 -38.8247 239 -38.7068 240 -38.7870 241 -38.7872 242 -39.0893 243 -38.8117 244 -38.7872 245 -96.5922 246 -96.4018 247 -97.0563 248 -96.7393 249 -96.7014 250 -96.5922 251 -97.4204 252 -96.4018 253 -97.2969 254 -97.0563 255 -96.7393 256 -96.7014 257 -96.1576 258 -97.4204 259 -97.2969 260 -96.1576 E-fermi : -3.4057 XC(G=0): -4.1943 alpha+bet : -3.4415 Fermi energy: -3.4057391845 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0017 2.00000 2 -32.0017 2.00000 3 -31.8073 2.00000 4 -31.8073 2.00000 5 -31.5535 2.00000 6 -31.5535 2.00000 7 -31.5467 2.00000 8 -31.5467 2.00000 9 -31.5221 2.00000 10 -31.5221 2.00000 11 -31.5122 2.00000 12 -31.5122 2.00000 13 -31.4301 2.00000 14 -31.4301 2.00000 15 -31.3206 2.00000 16 -31.3206 2.00000 17 -27.3117 2.00000 18 -27.3117 2.00000 19 -27.2751 2.00000 20 -27.2751 2.00000 21 -27.2349 2.00000 22 -27.2349 2.00000 23 -27.1032 2.00000 24 -27.1032 2.00000 25 -27.0109 2.00000 26 -27.0109 2.00000 27 -26.9450 2.00000 28 -26.9449 2.00000 29 -26.4849 2.00000 30 -26.4849 2.00000 31 -26.4037 2.00000 32 -26.4037 2.00000 33 -23.8563 2.00000 34 -23.8562 2.00000 35 -23.8359 2.00000 36 -23.8358 2.00000 37 -23.7374 2.00000 38 -23.7374 2.00000 39 -23.6927 2.00000 40 -23.6920 2.00000 41 -23.6219 2.00000 42 -23.6211 2.00000 43 -23.5700 2.00000 44 -23.5696 2.00000 45 -23.5037 2.00000 46 -23.5031 2.00000 47 -23.4502 2.00000 48 -23.4500 2.00000 49 -23.4391 2.00000 50 -23.4374 2.00000 51 -23.4272 2.00000 52 -23.4224 2.00000 53 -23.3939 2.00000 54 -23.3906 2.00000 55 -23.3694 2.00000 56 -23.3692 2.00000 57 -23.3148 2.00000 58 -23.3147 2.00000 59 -23.2884 2.00000 60 -23.2875 2.00000 61 -23.2705 2.00000 62 -23.2701 2.00000 63 -23.2562 2.00000 64 -23.2552 2.00000 65 -23.2280 2.00000 66 -23.2279 2.00000 67 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0.026813 6.28038 12.75550 13.77586 -0.005792 0.018655 -0.014772 5.03364 19.18235 18.43415 -0.004625 0.006714 0.003833 -0.03766 21.54127 19.68417 -0.013899 -0.006412 0.016006 4.75164 20.75177 18.50050 0.008319 -0.009119 0.007381 0.19316 19.92338 19.95982 -0.012506 -0.007405 -0.020603 5.95516 19.87293 11.26229 -0.006494 -0.007020 -0.006963 1.85527 5.46120 14.10637 -0.001116 0.002551 -0.003133 6.02884 13.17097 20.48046 0.022007 0.009978 0.004220 0.59498 14.95198 17.73352 -0.012122 -0.010386 -0.013915 6.66746 21.16257 11.84546 0.006216 0.022556 0.001127 1.06459 4.16662 13.64203 -0.004233 -0.015337 0.005149 6.51635 14.66277 20.92978 -0.008658 0.007363 -0.003621 -0.21563 14.31872 16.51163 0.012402 0.000514 0.027145 1.59714 20.53069 16.53316 -0.000467 0.006963 0.009446 6.10645 4.88212 8.86233 -0.026153 0.045602 0.010099 1.49341 18.27584 19.70388 0.015926 -0.018510 -0.031720 4.80492 10.40110 18.28409 -0.008705 -0.009419 -0.006450 0.43915 20.85991 17.52637 0.013432 0.012505 0.028523 7.52690 4.56405 8.31839 -0.025323 -0.008959 0.003337 0.32485 18.06531 20.68130 -0.002292 0.000066 -0.010328 6.26532 9.89671 18.46746 0.005514 -0.014671 0.000502 6.44098 23.43109 13.40312 0.012342 -0.007267 -0.024831 0.17340 2.39222 11.24776 0.029593 -0.008350 -0.014951 -0.51325 11.62290 15.38402 0.046540 -0.001930 -0.011340 4.91690 23.60414 13.57288 -0.025374 -0.010316 -0.019673 1.02594 1.65964 12.39514 -0.002240 -0.001699 -0.026974 0.63190 12.64519 15.03024 -0.012851 -0.039239 0.001034 0.00851 21.23342 11.79917 -0.001747 -0.013791 0.022746 7.75881 4.31598 13.83284 0.003025 -0.003438 0.011011 -0.47354 13.88902 21.16872 -0.008355 -0.027000 0.012533 6.56345 14.58423 16.75890 -0.005537 -0.007179 -0.001473 0.20338 21.08647 13.33980 0.002333 0.003466 -0.007618 7.40443 4.22260 12.30683 0.015503 0.011496 0.006641 -0.15690 15.30199 20.58218 0.004335 -0.005916 -0.019429 6.18845 13.06803 16.98504 -0.010968 -0.007982 -0.008964 1.16393 20.95306 9.07360 -0.002603 0.004271 0.001300 5.05020 17.50006 16.88168 -0.008574 0.002851 0.005123 1.88412 19.91194 8.13541 -0.016622 -0.001704 -0.012705 3.60664 18.01458 17.25593 -0.007753 -0.006400 -0.009458 6.84785 1.52136 13.76323 -0.007320 -0.035218 -0.014494 7.33494 0.02255 13.77586 -0.005792 0.018655 -0.014772 6.08819 6.44940 18.43415 -0.004625 0.006714 0.003833 1.01690 8.80832 19.68417 -0.013899 -0.006412 0.016006 5.80619 8.01882 18.50050 0.008319 -0.009119 0.007381 1.24772 7.19043 19.95982 -0.012506 -0.007405 -0.020603 1.64954 2.21903 17.73352 -0.012122 -0.010386 -0.013915 0.83893 1.58576 16.51163 0.012402 0.000514 0.027145 3.75036 23.13405 18.28409 -0.008705 -0.009419 -0.006450 5.21076 22.62966 18.46746 0.005514 -0.014671 0.000502 -1.56781 24.35586 15.38402 0.046540 -0.001930 -0.011340 -0.42266 25.37815 15.03024 -0.012851 -0.039239 0.001034 7.61801 1.85128 16.75890 -0.005537 -0.007179 -0.001473 7.24301 0.33508 16.98504 -0.010968 -0.007982 -0.008964 6.10476 4.76710 16.88168 -0.008574 0.002851 0.005123 4.66120 5.28162 17.25593 -0.007753 -0.006400 -0.009458 8.90956 7.90874 9.18582 0.002617 -0.003176 -0.000036 4.73557 9.90160 10.31602 0.003494 -0.001122 -0.004330 5.82345 6.65484 14.08954 -0.003692 -0.000449 0.000238 1.92629 18.96974 11.24133 -0.003030 -0.001321 -0.002119 5.73594 2.56280 18.89641 0.006745 -0.000248 0.006381 7.85500 20.64169 9.18582 0.002617 -0.003176 -0.000036 -0.81064 17.45439 16.65983 0.000011 -0.000641 0.008553 3.68101 22.63456 10.31602 0.003494 -0.001122 -0.004330 2.79179 15.68314 15.31804 0.004604 -0.004119 0.009582 4.76889 19.38780 14.08954 -0.003692 -0.000449 0.000238 2.98085 6.23678 11.24133 -0.003030 -0.001321 -0.002119 4.68138 15.29576 18.89641 0.006745 -0.000248 0.006381 1.80200 12.69110 18.98365 0.000479 0.004489 0.005829 0.24392 4.72143 16.65983 0.000011 -0.000641 0.008553 3.84635 2.95018 15.31804 0.004604 -0.004119 0.009582 0.74744 25.42405 18.98365 0.000479 0.004489 0.005829 1.61108 9.76206 10.34656 0.000088 -0.003964 -0.003038 7.71436 10.33019 11.23559 0.002453 -0.006373 0.004937 3.10074 5.99962 15.61840 -0.000297 -0.002448 -0.004616 4.69095 19.64926 9.65889 -0.000847 0.009406 0.004495 2.82111 3.61150 18.34940 -0.002429 -0.000162 0.004590 0.55652 22.49502 10.34656 0.000088 -0.003964 -0.003038 5.96347 16.17502 15.51795 0.001801 -0.001738 -0.006155 6.65980 23.06314 11.23559 0.002453 -0.006373 0.004937 -0.16459 14.91221 14.49712 -0.002177 -0.002357 -0.004785 2.04618 18.73257 15.61840 -0.000297 -0.002448 -0.004616 5.74551 6.91631 9.65889 -0.000847 0.009406 0.004495 1.76656 16.34446 18.34940 -0.002429 -0.000162 0.004590 4.52895 12.01449 19.97436 0.001410 0.003690 -0.002510 7.01803 3.44206 15.51795 0.001801 -0.001738 -0.006155 0.88997 2.17925 14.49712 -0.002177 -0.002357 -0.004785 3.47439 24.74745 19.97436 0.001410 0.003690 -0.002510 ----------------------------------------------------------------------------------- total drift: 0.000676 0.040023 0.039452 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7439268088 eV energy without entropy= -1371.7439268088 energy(sigma->0) = -1371.74392681 d Force = 0.1804938E-03[-0.180E-04, 0.379E-03] d Energy = 0.1987453E-03-0.183E-04 d Force =-0.1379814E+02[-0.138E+02,-0.138E+02] d Ewald =-0.1379814E+02-0.248E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1922911E-02 (-0.3750404E-01) number of electron 1120.0000055 magnetization augmentation part 70.0628746 magnetization free energy = -0.135090750851E+04 energy without entropy= -0.135090750851E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.7834704E-03 (-0.8956062E-03) number of electron 1120.0000055 magnetization augmentation part 70.0626899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9306 0.9306 free energy = -0.135090829198E+04 energy without entropy= -0.135090829198E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4270703E-04 (-0.2130397E-04) number of electron 1120.0000055 magnetization augmentation part 70.0626704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 1.0851 1.4974 free energy = -0.135090824927E+04 energy without entropy= -0.135090824927E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.7987095E-05 (-0.1415686E-04) number of electron 1120.0000055 magnetization augmentation part 70.0627174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 1.9026 0.9608 0.9608 free energy = -0.135090824129E+04 energy without entropy= -0.135090824129E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.2531597E-06 (-0.1983470E-05) number of electron 1120.0000055 magnetization augmentation part 70.0627174 magnetization free energy = -0.135090824103E+04 energy without entropy= -0.135090824103E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4012 2 -42.7882 3 -43.4012 4 -42.8034 5 -42.9174 6 -42.9676 7 -42.7492 8 -42.7882 9 -42.6114 10 -42.8034 11 -42.9174 12 -43.0146 13 -42.9676 14 -42.7492 15 -42.6114 16 -43.0146 17 -98.0709 18 -98.8581 19 -98.7622 20 -98.1314 21 -98.0709 22 -98.6207 23 -98.8467 24 -98.8581 25 -98.7622 26 -98.1314 27 -98.9115 28 -98.6207 29 -98.8467 30 -98.5702 31 -98.9115 32 -98.5702 33 -77.6790 34 -77.8786 35 -77.8976 36 -77.2159 37 -78.8822 38 -77.6790 39 -78.1761 40 -78.5005 41 -78.3465 42 -78.4910 43 -77.6528 44 -78.3839 45 -78.4148 46 -77.4598 47 -78.4865 48 -78.0656 49 -77.9684 50 -77.8786 51 -78.3576 52 -78.4293 53 -77.8976 54 -78.2940 55 -78.6118 56 -78.4092 57 -78.3501 58 -77.8046 59 -77.2159 60 -77.9364 61 -78.1738 62 -78.6169 63 -78.6541 64 -78.9062 65 -78.6203 66 -78.6099 67 -78.4481 68 -78.0437 69 -78.8822 70 -78.8668 71 -79.2072 72 -78.6193 73 -78.7231 74 -78.8986 75 -78.1587 76 -78.1761 77 -78.5005 78 -78.1670 79 -78.3465 80 -78.4910 81 -77.6528 82 -78.4921 83 -78.3839 84 -78.4148 85 -77.4598 86 -78.4448 87 -78.4865 88 -78.0656 89 -77.9684 90 -78.5485 91 -78.3576 92 -78.4293 93 -78.1778 94 -78.2940 95 -78.6118 96 -78.2934 97 -78.4092 98 -78.3501 99 -77.8046 100 -78.3933 101 -77.9364 102 -78.1738 103 -77.9096 104 -78.6169 105 -78.8562 106 -78.4741 107 -78.6525 108 -78.6541 109 -78.9062 110 -78.6203 111 -78.7334 112 -78.6099 113 -78.4481 114 -78.0437 115 -78.9327 116 -78.8668 117 -79.2072 118 -79.1860 119 -78.6193 120 -78.7231 121 -78.8986 122 -78.6719 123 -78.1587 124 -78.6706 125 -78.1670 126 -78.4921 127 -78.4448 128 -78.5485 129 -78.1778 130 -78.2934 131 -78.3933 132 -77.9096 133 -78.8562 134 -78.4741 135 -78.6525 136 -78.7334 137 -78.9327 138 -79.1860 139 -78.6719 140 -78.6706 141 -42.6274 142 -42.1984 143 -41.9020 144 -42.3090 145 -41.9318 146 -42.1400 147 -41.4213 148 -41.6638 149 -42.4187 150 -42.4048 151 -41.8738 152 -41.9184 153 -41.7807 154 -42.3818 155 -41.8000 156 -41.2123 157 -42.6274 158 -42.1631 159 -42.4174 160 -42.1984 161 -42.1512 162 -42.4869 163 -41.6577 164 -42.1694 165 -42.8675 166 -42.1540 167 -42.1409 168 -41.8054 169 -41.6511 170 -42.2598 171 -41.9020 172 -42.6299 173 -42.3090 174 -42.2974 175 -41.4890 176 -42.8028 177 -42.1546 178 -40.9012 179 -41.9318 180 -42.1400 181 -41.4213 182 -41.7863 183 -41.6638 184 -42.4187 185 -42.4048 186 -42.3117 187 -41.8738 188 -41.9184 189 -41.7807 190 -42.1730 191 -42.3818 192 -41.8000 193 -41.2123 194 -42.3399 195 -42.1631 196 -42.4174 197 -42.6280 198 -42.1512 199 -42.4869 200 -42.7767 201 -41.6577 202 -42.1694 203 -42.8675 204 -42.1928 205 -42.1540 206 -42.1409 207 -41.8054 208 -41.9713 209 -41.6511 210 -42.2283 211 -42.2598 212 -42.2540 213 -42.6299 214 -42.2974 215 -41.4890 216 -42.8028 217 -42.1546 218 -40.9012 219 -41.7863 220 -42.3117 221 -42.1730 222 -42.3399 223 -42.6280 224 -42.7767 225 -42.1928 226 -41.9713 227 -42.2283 228 -42.2540 229 -39.2987 230 -38.5991 231 -38.8238 232 -38.7058 233 -38.7862 234 -39.2987 235 -39.0894 236 -38.5991 237 -38.8105 238 -38.8238 239 -38.7058 240 -38.7862 241 -38.7868 242 -39.0894 243 -38.8105 244 -38.7868 245 -96.5925 246 -96.4024 247 -97.0559 248 -96.7395 249 -96.7016 250 -96.5925 251 -97.4195 252 -96.4024 253 -97.2968 254 -97.0559 255 -96.7395 256 -96.7016 257 -96.1571 258 -97.4195 259 -97.2968 260 -96.1571 E-fermi : -3.4011 XC(G=0): -4.1916 alpha+bet : -3.4415 Fermi energy: -3.4010752372 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0016 2.00000 2 -32.0016 2.00000 3 -31.8074 2.00000 4 -31.8074 2.00000 5 -31.5526 2.00000 6 -31.5526 2.00000 7 -31.5455 2.00000 8 -31.5455 2.00000 9 -31.5217 2.00000 10 -31.5217 2.00000 11 -31.5115 2.00000 12 -31.5115 2.00000 13 -31.4290 2.00000 14 -31.4290 2.00000 15 -31.3208 2.00000 16 -31.3208 2.00000 17 -27.3110 2.00000 18 -27.3110 2.00000 19 -27.2739 2.00000 20 -27.2739 2.00000 21 -27.2342 2.00000 22 -27.2342 2.00000 23 -27.1014 2.00000 24 -27.1014 2.00000 25 -27.0103 2.00000 26 -27.0103 2.00000 27 -26.9444 2.00000 28 -26.9444 2.00000 29 -26.4855 2.00000 30 -26.4855 2.00000 31 -26.4050 2.00000 32 -26.4050 2.00000 33 -23.8589 2.00000 34 -23.8589 2.00000 35 -23.8389 2.00000 36 -23.8388 2.00000 37 -23.7353 2.00000 38 -23.7352 2.00000 39 -23.6942 2.00000 40 -23.6935 2.00000 41 -23.6230 2.00000 42 -23.6222 2.00000 43 -23.5688 2.00000 44 -23.5684 2.00000 45 -23.5034 2.00000 46 -23.5028 2.00000 47 -23.4495 2.00000 48 -23.4493 2.00000 49 -23.4385 2.00000 50 -23.4368 2.00000 51 -23.4269 2.00000 52 -23.4220 2.00000 53 -23.3941 2.00000 54 -23.3907 2.00000 55 -23.3683 2.00000 56 -23.3681 2.00000 57 -23.3148 2.00000 58 -23.3148 2.00000 59 -23.2881 2.00000 60 -23.2873 2.00000 61 -23.2676 2.00000 62 -23.2675 2.00000 63 -23.2555 2.00000 64 -23.2544 2.00000 65 -23.2273 2.00000 66 -23.2271 2.00000 67 -23.1829 2.00000 68 -23.1822 2.00000 69 -23.1679 2.00000 70 -23.1673 2.00000 71 -23.0899 2.00000 72 -23.0896 2.00000 73 -23.0696 2.00000 74 -23.0692 2.00000 75 -23.0558 2.00000 76 -23.0552 2.00000 77 -23.0505 2.00000 78 -23.0501 2.00000 79 -23.0484 2.00000 80 -23.0482 2.00000 81 -23.0347 2.00000 82 -23.0344 2.00000 83 -23.0000 2.00000 84 -22.9997 2.00000 85 -22.9930 2.00000 86 -22.9928 2.00000 87 -22.9682 2.00000 88 -22.9677 2.00000 89 -22.9483 2.00000 90 -22.9482 2.00000 91 -22.9116 2.00000 92 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-.533E+02 0.121E-12 -.396E-11 0.273E-11 -.112E+03 0.968E+02 0.533E+02 0.102E-01 -.629E-02 0.279E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.41389 15.11735 10.26268 0.008664 0.006012 -0.011630 -0.37558 6.28897 12.71039 -0.005977 -0.011654 -0.004283 2.46845 2.38440 10.26268 0.008664 0.006012 -0.011630 1.49569 10.12823 15.95574 -0.012572 -0.001075 0.014318 5.93845 15.32584 9.81555 0.003871 0.010433 -0.044112 8.38475 7.56986 18.86379 -0.006652 0.003292 0.008537 3.73677 12.76657 12.80524 0.005981 0.007134 -0.002970 -1.43014 19.02192 12.71039 -0.005977 -0.011654 -0.004283 8.05972 13.97643 18.86562 0.005122 -0.015176 -0.006656 0.44113 22.86118 15.95574 -0.012572 -0.001075 0.014318 6.99301 2.59289 9.81555 0.003871 0.010433 -0.044112 6.18656 10.21392 15.94929 0.012858 0.014260 -0.002534 7.33019 20.30281 18.86379 -0.006652 0.003292 0.008537 4.79133 0.03362 12.80524 0.005981 0.007134 -0.002970 9.11428 1.24347 18.86562 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11.79931 -0.001212 -0.009112 0.017757 6.70456 17.04790 13.83268 0.002599 -0.002993 0.009391 0.58175 1.15658 21.16917 -0.004541 -0.023422 0.003188 1.25793 8.35298 13.33987 0.001566 0.003157 -0.008219 6.34958 16.95505 12.30674 0.012502 0.008973 0.004184 0.89833 2.56914 20.58206 0.003538 0.002245 -0.019106 2.21763 8.22008 9.07276 -0.002265 0.001717 0.001123 2.93672 7.17922 8.13346 -0.016224 -0.002303 -0.012781 0.60096 24.33901 11.60637 0.001212 -0.011925 -0.026651 5.79334 14.25360 13.76428 -0.005605 -0.020119 -0.006138 0.28261 24.44725 13.12949 -0.005760 -0.005505 0.018813 6.28082 12.75528 13.77498 -0.000598 0.014068 -0.009410 5.03392 19.18232 18.43430 -0.005773 0.004701 0.003636 -0.03820 21.54121 19.68599 -0.009037 0.003133 0.017160 4.75162 20.75164 18.50020 0.008422 -0.008474 0.008274 0.19346 19.92303 19.95967 -0.010783 -0.007642 -0.021294 5.95481 19.87250 11.26245 -0.008625 -0.008900 -0.010358 1.85521 5.46117 14.10625 -0.000637 0.003516 -0.003015 6.02907 13.17124 20.48050 0.018257 0.007841 0.005457 0.59535 14.95204 17.73366 -0.010293 -0.009108 -0.014087 6.66727 21.16203 11.84585 0.005852 0.014024 0.001724 1.06478 4.16636 13.64216 -0.003854 -0.009510 0.003703 6.51686 14.66295 20.93030 -0.008631 0.003539 -0.005612 -0.21526 14.31883 16.51179 0.012922 0.000615 0.025574 1.59671 20.53012 16.53335 0.001362 0.003141 0.006759 6.10593 4.88276 8.86197 -0.015710 0.031287 0.004683 1.49403 18.27600 19.70363 0.004808 -0.008148 -0.017118 4.80511 10.40116 18.28357 -0.011789 -0.008728 -0.004093 0.44116 20.86103 17.52908 0.014453 0.012985 0.028505 7.52628 4.56412 8.31787 -0.020594 -0.006972 0.001615 0.32520 18.06566 20.68125 -0.000960 0.001700 -0.010887 6.26548 9.89725 18.46724 0.008115 -0.016348 0.004378 6.44056 23.43010 13.40264 0.007487 -0.004079 -0.017747 0.17297 2.39395 11.24776 0.020564 -0.003952 -0.014275 -0.51289 11.62284 15.38379 0.026734 -0.002158 -0.004558 4.91663 23.60459 13.57333 -0.017474 -0.010215 -0.013068 1.02473 1.66206 12.39588 -0.002307 -0.004687 -0.009737 0.63190 12.64489 15.02966 -0.010132 -0.025203 0.002089 0.00881 21.23269 11.79931 -0.001212 -0.009112 0.017757 7.75912 4.31495 13.83268 0.002599 -0.002993 0.009391 -0.47281 13.88954 21.16917 -0.004541 -0.023422 0.003188 6.56350 14.58417 16.75939 -0.004757 -0.007979 0.000507 0.20337 21.08594 13.33987 0.001566 0.003157 -0.008219 7.40414 4.22210 12.30674 0.012502 0.008973 0.004184 -0.15623 15.30210 20.58206 0.003538 0.002245 -0.019106 6.18884 13.06791 16.98540 -0.006588 -0.002134 -0.004535 1.16307 20.95303 9.07276 -0.002265 0.001717 0.001123 5.05047 17.49965 16.88177 -0.007332 0.001659 0.002786 1.88216 19.91218 8.13346 -0.016224 -0.002303 -0.012781 3.60686 18.01418 17.25630 0.000340 -0.008039 -0.006603 6.84790 1.52065 13.76428 -0.005605 -0.020119 -0.006138 7.33538 0.02233 13.77498 -0.000598 0.014068 -0.009410 6.08848 6.44936 18.43430 -0.005773 0.004701 0.003636 1.01636 8.80825 19.68599 -0.009037 0.003133 0.017160 5.80618 8.01868 18.50020 0.008422 -0.008474 0.008274 1.24802 7.19007 19.95967 -0.010783 -0.007642 -0.021294 1.64991 2.21909 17.73366 -0.010293 -0.009108 -0.014087 0.83930 1.58587 16.51179 0.012922 0.000615 0.025574 3.75055 23.13411 18.28357 -0.011789 -0.008728 -0.004093 5.21092 22.63020 18.46724 0.008115 -0.016348 0.004378 -1.56745 24.35579 15.38379 0.026734 -0.002158 -0.004558 -0.42266 25.37785 15.02966 -0.010132 -0.025203 0.002089 7.61806 1.85121 16.75939 -0.004757 -0.007979 0.000507 7.24340 0.33496 16.98540 -0.006588 -0.002134 -0.004535 6.10503 4.76669 16.88177 -0.007332 0.001659 0.002786 4.66142 5.28122 17.25630 0.000340 -0.008039 -0.006603 8.90918 7.90962 9.18592 0.002186 -0.003348 0.000856 4.73556 9.90177 10.31619 0.004157 -0.001774 -0.003798 5.82344 6.65468 14.08932 -0.003544 -0.000787 0.000579 1.92630 18.96994 11.24062 -0.003650 -0.001970 -0.001899 5.73631 2.56269 18.89687 0.006690 -0.000286 0.006494 7.85462 20.64258 9.18592 0.002186 -0.003348 0.000856 -0.81028 17.45406 16.65941 -0.000703 -0.000338 0.009347 3.68101 22.63473 10.31619 0.004157 -0.001774 -0.003798 2.79195 15.68337 15.31824 0.004558 -0.005224 0.008518 4.76888 19.38764 14.08932 -0.003544 -0.000787 0.000579 2.98086 6.23699 11.24062 -0.003650 -0.001970 -0.001899 4.68175 15.29564 18.89687 0.006690 -0.000286 0.006494 1.80214 12.69104 18.98351 0.000935 0.004531 0.005939 0.24427 4.72110 16.65941 -0.000703 -0.000338 0.009347 3.84651 2.95041 15.31824 0.004558 -0.005224 0.008518 0.74758 25.42399 18.98351 0.000935 0.004531 0.005939 1.61144 9.76162 10.34653 -0.000090 -0.002406 -0.002552 7.71447 10.32966 11.23601 0.002051 -0.007460 0.005798 3.10041 5.99977 15.61837 0.000723 -0.002750 -0.003950 4.69068 19.64902 9.65903 -0.000496 0.009369 0.003835 2.82180 3.61157 18.34944 -0.003932 0.000554 0.005631 0.55688 22.49458 10.34653 -0.000090 -0.002406 -0.002552 5.96346 16.17434 15.51808 0.002417 -0.001245 -0.006494 6.65991 23.06261 11.23601 0.002051 -0.007460 0.005798 -0.16466 14.91242 14.49776 -0.001661 -0.001838 -0.005515 2.04585 18.73272 15.61837 0.000723 -0.002750 -0.003950 5.74524 6.91606 9.65903 -0.000496 0.009369 0.003835 1.76724 16.34452 18.34944 -0.003932 0.000554 0.005631 4.52903 12.01482 19.97438 0.002090 0.004092 -0.003066 7.01802 3.44139 15.51808 0.002417 -0.001245 -0.006494 0.88990 2.17947 14.49776 -0.001661 -0.001838 -0.005515 3.47447 24.74777 19.97438 0.002090 0.004092 -0.003066 ----------------------------------------------------------------------------------- total drift: -0.008400 0.040450 0.037777 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7454112373 eV energy without entropy= -1371.7454112373 energy(sigma->0) = -1371.74541124 d Force = 0.1480048E-02[ 0.123E-02, 0.173E-02] d Energy = 0.1484428E-02-0.438E-05 d Force = 0.1142311E+02[ 0.114E+02, 0.114E+02] d Ewald = 0.1142310E+02 0.202E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001484 1 .order -0.001480 -0.001728 -0.001232 (g-gl).g = 0.108E-01 g.g = 0.122E-01 gl.gl = 0.813E-02 g(Force) = 0.122E-01 g(Stress)= 0.000E+00 ortho = 0.871E-04 gamma = 1.32982 trial = 0.14028 opt step = 0.48871 (harmonic = 0.48871) maximal distance =0.00941639 next E = -1371.746937 (d E = -0.00301) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1653417E-03 (-0.2310168E+00) number of electron 1120.0000051 magnetization augmentation part 70.0639661 magnetization free energy = -0.135090807594E+04 energy without entropy= -0.135090807594E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4887390E-02 (-0.5543770E-02) number of electron 1120.0000051 magnetization augmentation part 70.0637186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9371 0.9371 free energy = -0.135091296333E+04 energy without entropy= -0.135091296333E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2586773E-03 (-0.1323210E-03) number of electron 1120.0000051 magnetization augmentation part 70.0634909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3009 1.0660 1.5359 free energy = -0.135091270466E+04 energy without entropy= -0.135091270466E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5619989E-04 (-0.9117590E-04) number of electron 1120.0000051 magnetization augmentation part 70.0635586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 1.8971 0.9593 0.9593 free energy = -0.135091264846E+04 energy without entropy= -0.135091264846E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.6220784E-05 (-0.1493705E-04) number of electron 1120.0000051 magnetization augmentation part 70.0634766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 2.4021 1.0323 1.0323 0.8485 free energy = -0.135091264224E+04 energy without entropy= -0.135091264224E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4917834E-05 (-0.3519226E-05) number of electron 1120.0000051 magnetization augmentation part 70.0634766 magnetization free energy = -0.135091264715E+04 energy without entropy= -0.135091264715E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3995 2 -42.7846 3 -43.3995 4 -42.8037 5 -42.9177 6 -42.9694 7 -42.7448 8 -42.7846 9 -42.6118 10 -42.8037 11 -42.9177 12 -43.0138 13 -42.9694 14 -42.7448 15 -42.6118 16 -43.0138 17 -98.0699 18 -98.8551 19 -98.7587 20 -98.1299 21 -98.0699 22 -98.6185 23 -98.8430 24 -98.8551 25 -98.7587 26 -98.1299 27 -98.9096 28 -98.6185 29 -98.8430 30 -98.5677 31 -98.9096 32 -98.5677 33 -77.6679 34 -77.8723 35 -77.9016 36 -77.2262 37 -78.8801 38 -77.6679 39 -78.1754 40 -78.5021 41 -78.3396 42 -78.4948 43 -77.6551 44 -78.3802 45 -78.4006 46 -77.4524 47 -78.4924 48 -78.0693 49 -77.9679 50 -77.8723 51 -78.3505 52 -78.4221 53 -77.9016 54 -78.2948 55 -78.6093 56 -78.4013 57 -78.3431 58 -77.8059 59 -77.2262 60 -77.9360 61 -78.1673 62 -78.6126 63 -78.6523 64 -78.9033 65 -78.6174 66 -78.6079 67 -78.4496 68 -78.0500 69 -78.8801 70 -78.8575 71 -79.2071 72 -78.6192 73 -78.7197 74 -78.9026 75 -78.1582 76 -78.1754 77 -78.5021 78 -78.1677 79 -78.3396 80 -78.4948 81 -77.6551 82 -78.4902 83 -78.3802 84 -78.4006 85 -77.4524 86 -78.4442 87 -78.4924 88 -78.0693 89 -77.9679 90 -78.5468 91 -78.3505 92 -78.4221 93 -78.1696 94 -78.2948 95 -78.6093 96 -78.2942 97 -78.4013 98 -78.3431 99 -77.8059 100 -78.3899 101 -77.9360 102 -78.1673 103 -77.9056 104 -78.6126 105 -78.8531 106 -78.4737 107 -78.6537 108 -78.6523 109 -78.9033 110 -78.6174 111 -78.7333 112 -78.6079 113 -78.4496 114 -78.0500 115 -78.9366 116 -78.8575 117 -79.2071 118 -79.1851 119 -78.6192 120 -78.7197 121 -78.9026 122 -78.6732 123 -78.1582 124 -78.6686 125 -78.1677 126 -78.4902 127 -78.4442 128 -78.5468 129 -78.1696 130 -78.2942 131 -78.3899 132 -77.9056 133 -78.8531 134 -78.4737 135 -78.6537 136 -78.7333 137 -78.9366 138 -79.1851 139 -78.6732 140 -78.6686 141 -42.6253 142 -42.2005 143 -41.8887 144 -42.2986 145 -41.9333 146 -42.1379 147 -41.4230 148 -41.6561 149 -42.4123 150 -42.3990 151 -41.8735 152 -41.9052 153 -41.7710 154 -42.3791 155 -41.8075 156 -41.2156 157 -42.6253 158 -42.1471 159 -42.4237 160 -42.2005 161 -42.1356 162 -42.4977 163 -41.6647 164 -42.1659 165 -42.8641 166 -42.1531 167 -42.1414 168 -41.8160 169 -41.6486 170 -42.2598 171 -41.8887 172 -42.6371 173 -42.2986 174 -42.3000 175 -41.4911 176 -42.8120 177 -42.1527 178 -40.8993 179 -41.9333 180 -42.1379 181 -41.4230 182 -41.7891 183 -41.6561 184 -42.4123 185 -42.3990 186 -42.3119 187 -41.8735 188 -41.9052 189 -41.7710 190 -42.1788 191 -42.3791 192 -41.8075 193 -41.2156 194 -42.3447 195 -42.1471 196 -42.4237 197 -42.6407 198 -42.1356 199 -42.4977 200 -42.7845 201 -41.6647 202 -42.1659 203 -42.8641 204 -42.1901 205 -42.1531 206 -42.1414 207 -41.8160 208 -41.9674 209 -41.6486 210 -42.2282 211 -42.2598 212 -42.2482 213 -42.6371 214 -42.3000 215 -41.4911 216 -42.8120 217 -42.1527 218 -40.8993 219 -41.7891 220 -42.3119 221 -42.1788 222 -42.3447 223 -42.6407 224 -42.7845 225 -42.1901 226 -41.9674 227 -42.2282 228 -42.2482 229 -39.2982 230 -38.5999 231 -38.8211 232 -38.7025 233 -38.7835 234 -39.2982 235 -39.0892 236 -38.5999 237 -38.8071 238 -38.8211 239 -38.7025 240 -38.7835 241 -38.7854 242 -39.0892 243 -38.8071 244 -38.7854 245 -96.5930 246 -96.4033 247 -97.0543 248 -96.7398 249 -96.7023 250 -96.5930 251 -97.4170 252 -96.4033 253 -97.2964 254 -97.0543 255 -96.7398 256 -96.7023 257 -96.1555 258 -97.4170 259 -97.2964 260 -96.1555 E-fermi : -3.4005 XC(G=0): -4.1903 alpha+bet : -3.4415 Fermi energy: -3.4004944018 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0011 2.00000 2 -32.0011 2.00000 3 -31.8072 2.00000 4 -31.8072 2.00000 5 -31.5499 2.00000 6 -31.5499 2.00000 7 -31.5422 2.00000 8 -31.5421 2.00000 9 -31.5201 2.00000 10 -31.5201 2.00000 11 -31.5091 2.00000 12 -31.5091 2.00000 13 -31.4258 2.00000 14 -31.4258 2.00000 15 -31.3216 2.00000 16 -31.3216 2.00000 17 -27.3091 2.00000 18 -27.3091 2.00000 19 -27.2704 2.00000 20 -27.2704 2.00000 21 -27.2321 2.00000 22 -27.2321 2.00000 23 -27.0965 2.00000 24 -27.0965 2.00000 25 -27.0086 2.00000 26 -27.0086 2.00000 27 -26.9424 2.00000 28 -26.9424 2.00000 29 -26.4871 2.00000 30 -26.4871 2.00000 31 -26.4083 2.00000 32 -26.4083 2.00000 33 -23.8649 2.00000 34 -23.8648 2.00000 35 -23.8454 2.00000 36 -23.8453 2.00000 37 -23.7296 2.00000 38 -23.7296 2.00000 39 -23.6976 2.00000 40 -23.6969 2.00000 41 -23.6261 2.00000 42 -23.6254 2.00000 43 -23.5655 2.00000 44 -23.5651 2.00000 45 -23.5026 2.00000 46 -23.5020 2.00000 47 -23.4471 2.00000 48 -23.4469 2.00000 49 -23.4367 2.00000 50 -23.4350 2.00000 51 -23.4263 2.00000 52 -23.4211 2.00000 53 -23.3946 2.00000 54 -23.3910 2.00000 55 -23.3648 2.00000 56 -23.3646 2.00000 57 -23.3148 2.00000 58 -23.3147 2.00000 59 -23.2872 2.00000 60 -23.2868 2.00000 61 -23.2632 2.00000 62 -23.2624 2.00000 63 -23.2515 2.00000 64 -23.2499 2.00000 65 -23.2252 2.00000 66 -23.2250 2.00000 67 -23.1810 2.00000 68 -23.1805 2.00000 69 -23.1652 2.00000 70 -23.1647 2.00000 71 -23.0875 2.00000 72 -23.0874 2.00000 73 -23.0686 2.00000 74 -23.0683 2.00000 75 -23.0557 2.00000 76 -23.0554 2.00000 77 -23.0469 2.00000 78 -23.0465 2.00000 79 -23.0458 2.00000 80 -23.0457 2.00000 81 -23.0308 2.00000 82 -23.0306 2.00000 83 -22.9949 2.00000 84 -22.9945 2.00000 85 -22.9882 2.00000 86 -22.9879 2.00000 87 -22.9672 2.00000 88 -22.9667 2.00000 89 -22.9389 2.00000 90 -22.9389 2.00000 91 -22.9114 2.00000 92 -22.9112 2.00000 93 -22.8484 2.00000 94 -22.8484 2.00000 95 -22.8295 2.00000 96 -22.8294 2.00000 97 -22.8153 2.00000 98 -22.8153 2.00000 99 -22.7988 2.00000 100 -22.7987 2.00000 101 -22.7774 2.00000 102 -22.7772 2.00000 103 -22.7533 2.00000 104 -22.7532 2.00000 105 -22.7300 2.00000 106 -22.7299 2.00000 107 -22.7061 2.00000 108 -22.7061 2.00000 109 -22.6449 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-0.004911 0.000743 5.05009 17.61728 8.86107 0.009647 -0.004188 -0.008480 2.55012 5.54344 19.70300 -0.023500 0.018329 0.019636 1.50073 8.13085 17.53579 0.019057 0.015349 0.027425 6.47019 17.29725 8.31659 -0.009938 -0.002102 -0.002444 1.38063 5.33356 20.68113 0.002238 0.006002 -0.012474 8.72868 0.50277 10.66134 -0.007634 0.014743 -0.003359 7.49407 10.69469 13.40145 -0.004961 0.003638 -0.000173 -0.88264 15.13121 11.24775 -0.003341 0.008152 -0.012274 7.17285 0.21441 10.63705 -0.007166 -0.008956 -0.003168 5.97052 10.87277 13.57445 0.002196 -0.010170 0.003261 -0.03284 14.40102 12.39773 -0.002524 -0.011405 0.036504 1.06410 8.49792 11.79967 -0.000042 0.002202 0.005488 6.70535 17.04533 13.83226 0.001357 -0.001888 0.005771 0.58357 1.15786 21.17030 0.004900 -0.014064 -0.020298 1.25790 8.35166 13.34005 -0.000739 0.002164 -0.010022 6.34884 16.95380 12.30650 0.004667 0.002043 -0.002604 0.90002 2.56940 20.58175 0.001512 0.022365 -0.018263 2.21551 8.22002 9.07067 -0.001887 -0.005558 0.000340 2.93185 7.17982 8.12861 -0.017328 -0.003615 -0.012272 0.60061 24.33861 11.60520 0.008355 0.012025 0.004326 5.79345 14.25184 13.76692 -0.001432 0.017446 0.014993 0.28261 24.44595 13.12903 0.008291 0.010260 -0.000604 6.28190 12.75473 13.77279 0.013241 0.002350 0.003588 5.03463 19.18223 18.43468 -0.008768 -0.000368 0.003273 -0.03953 21.54105 19.69050 0.002380 0.026170 0.020579 4.75157 20.75130 18.49945 0.008596 -0.006973 0.010480 0.19419 19.92215 19.95931 -0.006835 -0.007424 -0.023503 5.95394 19.87142 11.26286 -0.013390 -0.013441 -0.018086 1.85506 5.46108 14.10594 0.000492 0.005906 -0.002627 6.02964 13.17192 20.48062 0.009426 0.002877 0.008623 0.59626 14.95218 17.73402 -0.005826 -0.006049 -0.014581 6.66680 21.16069 11.84683 0.004496 -0.007555 0.003268 1.06527 4.16571 13.64246 -0.003036 0.005138 0.000097 6.51815 14.66341 20.93159 -0.008426 -0.006024 -0.010589 -0.21435 14.31910 16.51219 0.014014 0.000944 0.021059 1.59564 20.52872 16.53381 0.005191 -0.004911 0.000743 6.10465 4.88433 8.86107 0.009647 -0.004188 -0.008480 1.49557 18.27640 19.70300 -0.023500 0.018329 0.019636 4.80558 10.40132 18.28227 -0.019273 -0.007087 0.001572 0.44617 20.86381 17.53579 0.019057 0.015349 0.027425 7.52475 4.56430 8.31659 -0.009938 -0.002102 -0.002444 0.32607 18.06651 20.68113 0.002238 0.006002 -0.012474 6.26587 9.89859 18.46668 0.014184 -0.020556 0.013670 6.43951 23.42764 13.40145 -0.004961 0.003638 -0.000173 0.17191 2.39825 11.24775 -0.003341 0.008152 -0.012274 -0.51199 11.62268 15.38322 -0.022700 -0.002612 0.012221 4.91596 23.60572 13.57445 0.002196 -0.010170 0.003261 1.02172 1.66806 12.39773 -0.002524 -0.011405 0.036504 0.63192 12.64415 15.02822 -0.003339 0.008840 0.004451 0.00954 21.23087 11.79967 -0.000042 0.002202 0.005488 7.75991 4.31238 13.83226 0.001357 -0.001888 0.005771 -0.47099 13.89082 21.17030 0.004900 -0.014064 -0.020298 6.56363 14.58400 16.76060 -0.002886 -0.010154 0.005909 0.20334 21.08462 13.34005 -0.000739 0.002164 -0.010022 7.40340 4.22084 12.30650 0.004667 0.002043 -0.002604 -0.15454 15.30235 20.58175 0.001512 0.022365 -0.018263 6.18982 13.06761 16.98628 0.004546 0.013145 0.007133 1.16095 20.95297 9.07067 -0.001887 -0.005558 0.000340 5.05116 17.49863 16.88199 -0.004320 -0.001581 -0.002778 1.87730 19.91277 8.12861 -0.017328 -0.003615 -0.012272 3.60740 18.01319 17.25720 0.019952 -0.012262 0.000330 6.84801 1.51888 13.76692 -0.001432 0.017446 0.014993 7.33646 0.02177 13.77279 0.013241 0.002350 0.003588 6.08919 6.44928 18.43468 -0.008768 -0.000368 0.003273 1.01503 8.80809 19.69050 0.002380 0.026170 0.020579 5.80613 8.01834 18.49945 0.008596 -0.006973 0.010480 1.24875 7.18919 19.95931 -0.006835 -0.007424 -0.023503 1.65082 2.21922 17.73402 -0.005826 -0.006049 -0.014581 0.84021 1.58615 16.51219 0.014014 0.000944 0.021059 3.75102 23.13427 18.28227 -0.019273 -0.007087 0.001572 5.21131 22.63154 18.46668 0.014184 -0.020556 0.013670 -1.56655 24.35564 15.38322 -0.022700 -0.002612 0.012221 -0.42264 25.37710 15.02822 -0.003339 0.008840 0.004451 7.61819 1.85105 16.76060 -0.002886 -0.010154 0.005909 7.24438 0.33466 16.98628 0.004546 0.013145 0.007133 6.10572 4.76568 16.88199 -0.004320 -0.001581 -0.002778 4.66196 5.28024 17.25720 0.019952 -0.012262 0.000330 8.90823 7.91182 9.18617 0.002352 -0.005778 0.001159 4.73556 9.90220 10.31661 0.005279 -0.002048 -0.002152 5.82342 6.65430 14.08880 -0.003220 -0.001159 0.001773 1.92633 18.97046 11.23885 -0.005516 -0.001880 -0.002104 5.73724 2.56241 18.89802 0.006346 -0.000547 0.005768 7.85367 20.64478 9.18617 0.002352 -0.005778 0.001159 -0.80940 17.45324 16.65836 -0.002052 0.002483 0.011329 3.68100 22.63515 10.31661 0.005279 -0.002048 -0.002152 2.79234 15.68395 15.31873 0.004683 -0.008363 0.005981 4.76886 19.38725 14.08880 -0.003220 -0.001159 0.001773 2.98089 6.23750 11.23885 -0.005516 -0.001880 -0.002104 4.68269 15.29536 18.89802 0.006346 -0.000547 0.005768 1.80247 12.69089 18.98317 0.002505 0.003979 0.005819 0.24516 4.72029 16.65836 -0.002052 0.002483 0.011329 3.84689 2.95099 15.31873 0.004683 -0.008363 0.005981 0.74791 25.42385 18.98317 0.002505 0.003979 0.005819 1.61234 9.76053 10.34646 -0.001661 -0.000367 -0.002009 7.71476 10.32834 11.23704 0.001249 -0.010019 0.006288 3.09958 6.00014 15.61830 0.003848 -0.004455 -0.003766 4.69000 19.64842 9.65936 0.000610 0.010150 0.000626 2.82351 3.61173 18.34953 -0.008162 0.002536 0.007809 0.55778 22.49348 10.34646 -0.001661 -0.000367 -0.002009 5.96344 16.17267 15.51843 0.003867 -0.000409 -0.005468 6.66020 23.06130 11.23704 0.001249 -0.010019 0.006288 -0.16483 14.91297 14.49937 -0.001767 -0.000053 -0.005581 2.04502 18.73309 15.61830 0.003848 -0.004455 -0.003766 5.74456 6.91546 9.65936 0.000610 0.010150 0.000626 1.76895 16.34468 18.34953 -0.008162 0.002536 0.007809 4.52922 12.01563 19.97443 0.002721 0.002914 -0.003611 7.01800 3.43971 15.51843 0.003867 -0.000409 -0.005468 0.88973 2.18001 14.49937 -0.001767 -0.000053 -0.005581 3.47467 24.74858 19.97443 0.002721 0.002914 -0.003611 ----------------------------------------------------------------------------------- total drift: -0.002081 0.034689 0.031002 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7469005650 eV energy without entropy= -1371.7469005650 energy(sigma->0) = -1371.74690056 d Force = 0.1446472E-02[-0.167E-03, 0.306E-02] d Energy = 0.1489328E-02-0.429E-04 d Force = 0.2842276E+02[ 0.285E+02, 0.284E+02] d Ewald = 0.2842275E+02 0.821E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1595504E-02 (-0.3008624E-01) number of electron 1120.0000050 magnetization augmentation part 70.0644947 magnetization free energy = -0.135091423774E+04 energy without entropy= -0.135091423774E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.6335413E-03 (-0.6993129E-03) number of electron 1120.0000050 magnetization augmentation part 70.0642721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 0.9502 free energy = -0.135091487128E+04 energy without entropy= -0.135091487128E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2833673E-04 (-0.1509854E-04) number of electron 1120.0000050 magnetization augmentation part 70.0643944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 1.0215 1.7869 free energy = -0.135091484295E+04 energy without entropy= -0.135091484295E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1045657E-05 (-0.1164341E-04) number of electron 1120.0000050 magnetization augmentation part 70.0645056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2968 2.0346 0.9279 0.9279 free energy = -0.135091484190E+04 energy without entropy= -0.135091484190E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1208304E-05 (-0.1695557E-05) number of electron 1120.0000050 magnetization augmentation part 70.0645056 magnetization free energy = -0.135091484311E+04 energy without entropy= -0.135091484311E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3997 2 -42.7839 3 -43.3997 4 -42.8023 5 -42.9186 6 -42.9694 7 -42.7448 8 -42.7839 9 -42.6133 10 -42.8023 11 -42.9186 12 -43.0119 13 -42.9694 14 -42.7448 15 -42.6133 16 -43.0119 17 -98.0696 18 -98.8529 19 -98.7568 20 -98.1293 21 -98.0696 22 -98.6165 23 -98.8419 24 -98.8529 25 -98.7568 26 -98.1293 27 -98.9095 28 -98.6165 29 -98.8419 30 -98.5661 31 -98.9095 32 -98.5661 33 -77.6691 34 -77.8730 35 -77.9023 36 -77.2228 37 -78.8795 38 -77.6691 39 -78.1724 40 -78.4991 41 -78.3381 42 -78.4968 43 -77.6530 44 -78.3774 45 -78.3997 46 -77.4534 47 -78.4900 48 -78.0629 49 -77.9659 50 -77.8730 51 -78.3494 52 -78.4221 53 -77.9023 54 -78.2930 55 -78.6082 56 -78.3996 57 -78.3419 58 -77.8079 59 -77.2228 60 -77.9347 61 -78.1680 62 -78.6116 63 -78.6505 64 -78.9028 65 -78.6174 66 -78.6055 67 -78.4499 68 -78.0517 69 -78.8795 70 -78.8545 71 -79.2077 72 -78.6185 73 -78.7196 74 -78.9029 75 -78.1572 76 -78.1724 77 -78.4991 78 -78.1647 79 -78.3381 80 -78.4968 81 -77.6530 82 -78.4909 83 -78.3774 84 -78.3997 85 -77.4534 86 -78.4409 87 -78.4900 88 -78.0629 89 -77.9659 90 -78.5484 91 -78.3494 92 -78.4221 93 -78.1707 94 -78.2930 95 -78.6082 96 -78.2905 97 -78.3996 98 -78.3419 99 -77.8079 100 -78.3913 101 -77.9347 102 -78.1680 103 -77.9057 104 -78.6116 105 -78.8526 106 -78.4742 107 -78.6557 108 -78.6505 109 -78.9028 110 -78.6174 111 -78.7354 112 -78.6055 113 -78.4499 114 -78.0517 115 -78.9365 116 -78.8545 117 -79.2077 118 -79.1841 119 -78.6185 120 -78.7196 121 -78.9029 122 -78.6742 123 -78.1572 124 -78.6689 125 -78.1647 126 -78.4909 127 -78.4409 128 -78.5484 129 -78.1707 130 -78.2905 131 -78.3913 132 -77.9057 133 -78.8526 134 -78.4742 135 -78.6557 136 -78.7354 137 -78.9365 138 -79.1841 139 -78.6742 140 -78.6689 141 -42.6252 142 -42.2010 143 -41.8874 144 -42.2983 145 -41.9295 146 -42.1371 147 -41.4237 148 -41.6549 149 -42.4112 150 -42.3999 151 -41.8712 152 -41.9019 153 -41.7755 154 -42.3782 155 -41.8097 156 -41.2174 157 -42.6252 158 -42.1418 159 -42.4266 160 -42.2010 161 -42.1318 162 -42.4952 163 -41.6663 164 -42.1640 165 -42.8673 166 -42.1534 167 -42.1425 168 -41.8168 169 -41.6479 170 -42.2601 171 -41.8874 172 -42.6341 173 -42.2983 174 -42.2998 175 -41.4919 176 -42.8120 177 -42.1536 178 -40.9006 179 -41.9295 180 -42.1371 181 -41.4237 182 -41.7921 183 -41.6549 184 -42.4112 185 -42.3999 186 -42.3151 187 -41.8712 188 -41.9019 189 -41.7755 190 -42.1792 191 -42.3782 192 -41.8097 193 -41.2174 194 -42.3439 195 -42.1418 196 -42.4266 197 -42.6384 198 -42.1318 199 -42.4952 200 -42.7848 201 -41.6663 202 -42.1640 203 -42.8673 204 -42.1916 205 -42.1534 206 -42.1425 207 -41.8168 208 -41.9678 209 -41.6479 210 -42.2275 211 -42.2601 212 -42.2495 213 -42.6341 214 -42.2998 215 -41.4919 216 -42.8120 217 -42.1536 218 -40.9006 219 -41.7921 220 -42.3151 221 -42.1792 222 -42.3439 223 -42.6384 224 -42.7848 225 -42.1916 226 -41.9678 227 -42.2275 228 -42.2495 229 -39.2968 230 -38.5995 231 -38.8201 232 -38.7013 233 -38.7836 234 -39.2968 235 -39.0891 236 -38.5995 237 -38.8073 238 -38.8201 239 -38.7013 240 -38.7836 241 -38.7851 242 -39.0891 243 -38.8073 244 -38.7851 245 -96.5919 246 -96.4029 247 -97.0538 248 -96.7398 249 -96.7024 250 -96.5919 251 -97.4175 252 -96.4029 253 -97.2976 254 -97.0538 255 -96.7398 256 -96.7024 257 -96.1549 258 -97.4175 259 -97.2976 260 -96.1549 E-fermi : -3.4037 XC(G=0): -4.1925 alpha+bet : -3.4415 Fermi energy: -3.4036608005 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9998 2.00000 2 -31.9998 2.00000 3 -31.8072 2.00000 4 -31.8072 2.00000 5 -31.5490 2.00000 6 -31.5490 2.00000 7 -31.5423 2.00000 8 -31.5423 2.00000 9 -31.5198 2.00000 10 -31.5198 2.00000 11 -31.5091 2.00000 12 -31.5091 2.00000 13 -31.4245 2.00000 14 -31.4245 2.00000 15 -31.3212 2.00000 16 -31.3212 2.00000 17 -27.3089 2.00000 18 -27.3089 2.00000 19 -27.2702 2.00000 20 -27.2702 2.00000 21 -27.2314 2.00000 22 -27.2314 2.00000 23 -27.0950 2.00000 24 -27.0950 2.00000 25 -27.0078 2.00000 26 -27.0078 2.00000 27 -26.9416 2.00000 28 -26.9416 2.00000 29 -26.4886 2.00000 30 -26.4886 2.00000 31 -26.4084 2.00000 32 -26.4084 2.00000 33 -23.8640 2.00000 34 -23.8639 2.00000 35 -23.8456 2.00000 36 -23.8455 2.00000 37 -23.7273 2.00000 38 -23.7273 2.00000 39 -23.6971 2.00000 40 -23.6964 2.00000 41 -23.6274 2.00000 42 -23.6266 2.00000 43 -23.5648 2.00000 44 -23.5643 2.00000 45 -23.5023 2.00000 46 -23.5017 2.00000 47 -23.4465 2.00000 48 -23.4463 2.00000 49 -23.4370 2.00000 50 -23.4352 2.00000 51 -23.4276 2.00000 52 -23.4226 2.00000 53 -23.3944 2.00000 54 -23.3909 2.00000 55 -23.3629 2.00000 56 -23.3627 2.00000 57 -23.3170 2.00000 58 -23.3169 2.00000 59 -23.2865 2.00000 60 -23.2861 2.00000 61 -23.2627 2.00000 62 -23.2618 2.00000 63 -23.2506 2.00000 64 -23.2489 2.00000 65 -23.2241 2.00000 66 -23.2240 2.00000 67 -23.1795 2.00000 68 -23.1789 2.00000 69 -23.1657 2.00000 70 -23.1651 2.00000 71 -23.0870 2.00000 72 -23.0868 2.00000 73 -23.0668 2.00000 74 -23.0665 2.00000 75 -23.0545 2.00000 76 -23.0543 2.00000 77 -23.0469 2.00000 78 -23.0469 2.00000 79 -23.0443 2.00000 80 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7.17298 0.21468 10.63626 -0.007827 -0.010538 -0.002145 5.97030 10.87306 13.57488 0.006079 -0.010179 0.006911 -0.03393 14.40303 12.39875 -0.005142 -0.010002 0.029297 1.06436 8.49730 11.79985 0.000138 0.005585 0.000823 6.70564 17.04440 13.83217 0.001740 0.000642 -0.000236 0.58427 1.15817 21.17049 -0.000052 -0.016305 -0.011497 1.25788 8.35122 13.34002 0.000247 0.003687 -0.006126 6.34863 16.95337 12.30639 0.000571 -0.001658 -0.006234 0.90063 2.56972 20.58146 -0.000320 0.024060 -0.015264 2.21474 8.21994 9.06993 -0.001093 -0.004513 0.000916 2.92996 7.17999 8.12678 -0.014800 -0.003944 -0.013556 0.60057 24.33859 11.60483 0.008085 0.012112 0.006844 5.79348 14.25139 13.76800 -0.002623 0.010709 0.010362 0.28269 24.44559 13.12887 0.006423 0.007798 0.000852 6.28242 12.75456 13.77205 0.014541 -0.000503 0.005221 5.03479 19.18220 18.43485 -0.008629 -0.001532 0.003193 -0.03997 21.54126 19.69230 -0.000839 0.018130 0.020624 4.75164 20.75111 18.49929 0.006874 -0.003917 0.009854 0.19438 19.92176 19.95894 -0.005194 -0.006145 -0.023384 5.95350 19.87091 11.26282 -0.007384 -0.010079 -0.012949 1.85501 5.46111 14.10581 0.000392 0.006268 -0.002853 6.02994 13.17219 20.48075 0.007728 0.001622 0.009272 0.59652 14.95216 17.73400 -0.003015 -0.003613 -0.011838 6.66667 21.16014 11.84721 0.003951 -0.007469 0.002519 1.06541 4.16553 13.64257 -0.002802 0.008438 -0.000615 6.51851 14.66351 20.93193 -0.009117 -0.004121 -0.009256 -0.21388 14.31921 16.51254 0.011835 0.000096 0.014352 1.59532 20.52817 16.53398 0.003667 -0.004148 0.001570 6.10429 4.88484 8.86067 0.015610 -0.013753 -0.011404 1.49587 18.27672 19.70298 -0.017953 0.012630 0.011839 4.80555 10.40130 18.28183 -0.019630 -0.006520 0.002839 0.44813 20.86494 17.53844 0.015577 0.012813 0.029456 7.52411 4.56434 8.31611 0.001298 0.002325 -0.004820 0.32640 18.06688 20.68096 0.000514 0.002410 -0.011354 6.26615 9.89885 18.46662 0.007688 -0.021632 0.011747 6.43909 23.42681 13.40103 -0.008503 0.005940 0.004971 0.17151 2.39986 11.24763 -0.011689 0.011471 -0.010633 -0.51190 11.62260 15.38314 -0.017606 -0.002978 0.009939 4.91575 23.60602 13.57488 0.006079 -0.010179 0.006911 1.02063 1.67007 12.39875 -0.005142 -0.010002 0.029297 0.63189 12.64397 15.02775 -0.001758 0.011821 0.004838 0.00980 21.23025 11.79985 0.000138 0.005585 0.000823 7.76020 4.31145 13.83217 0.001740 0.000642 -0.000236 -0.47029 13.89112 21.17049 -0.000052 -0.016305 -0.011497 6.56365 14.58384 16.76108 -0.002383 -0.006438 0.004209 0.20332 21.08417 13.34002 0.000247 0.003687 -0.006126 7.40319 4.22042 12.30639 0.000571 -0.001658 -0.006234 -0.15393 15.30267 20.58146 -0.000320 0.024060 -0.015264 6.19021 13.06764 16.98667 0.003989 0.011000 0.007507 1.16018 20.95289 9.06993 -0.001093 -0.004513 0.000916 5.05135 17.49825 16.88203 -0.005311 -0.000258 0.000216 1.87540 19.91295 8.12678 -0.014800 -0.003944 -0.013556 3.60779 18.01272 17.25752 0.015849 -0.011537 -0.000132 6.84804 1.51843 13.76800 -0.002623 0.010709 0.010362 7.33698 0.02160 13.77205 0.014541 -0.000503 0.005221 6.08935 6.44924 18.43485 -0.008629 -0.001532 0.003193 1.01459 8.80830 19.69230 -0.000839 0.018130 0.020624 5.80620 8.01815 18.49929 0.006874 -0.003917 0.009854 1.24894 7.18881 19.95894 -0.005194 -0.006145 -0.023384 1.65108 2.21921 17.73400 -0.003015 -0.003613 -0.011838 0.84068 1.58625 16.51254 0.011835 0.000096 0.014352 3.75099 23.13426 18.28183 -0.019630 -0.006520 0.002839 5.21159 22.63181 18.46662 0.007688 -0.021632 0.011747 -1.56646 24.35556 15.38314 -0.017606 -0.002978 0.009939 -0.42267 25.37693 15.02775 -0.001758 0.011821 0.004838 7.61820 1.85088 16.76108 -0.002383 -0.006438 0.004209 7.24477 0.33469 16.98667 0.003989 0.011000 0.007507 6.10591 4.76530 16.88203 -0.005311 -0.000258 0.000216 4.66235 5.27977 17.25752 0.015849 -0.011537 -0.000132 8.90791 7.91254 9.18627 0.002207 -0.007722 0.000949 4.73561 9.90233 10.31674 0.004929 -0.001573 -0.002337 5.82338 6.65415 14.08863 -0.003216 -0.000623 0.002720 1.92629 18.97062 11.23820 -0.005785 -0.001422 -0.002751 5.73764 2.56230 18.89849 0.004751 -0.001072 0.004809 7.85335 20.64550 9.18627 0.002207 -0.007722 0.000949 -0.80911 17.45298 16.65811 -0.002286 0.004075 0.012342 3.68105 22.63528 10.31674 0.004929 -0.001573 -0.002337 2.79252 15.68407 15.31896 0.004540 -0.008745 0.005939 4.76883 19.38710 14.08863 -0.003216 -0.000623 0.002720 2.98084 6.23767 11.23820 -0.005785 -0.001422 -0.002751 4.68308 15.29526 18.89849 0.004751 -0.001072 0.004809 1.80261 12.69088 18.98310 0.002980 0.003189 0.005714 0.24545 4.72002 16.65811 -0.002286 0.004075 0.012342 3.84708 2.95111 15.31896 0.004540 -0.008745 0.005939 0.74805 25.42383 18.98310 0.002980 0.003189 0.005714 1.61264 9.76013 10.34641 -0.001634 0.000220 -0.001536 7.71487 10.32777 11.23747 0.001683 -0.009574 0.006462 3.09932 6.00023 15.61824 0.003621 -0.004636 -0.003641 4.68977 19.64831 9.65948 0.000990 0.010187 0.000452 2.82403 3.61181 18.34964 -0.008824 0.002111 0.007597 0.55809 22.49309 10.34641 -0.001634 0.000220 -0.001536 5.96347 16.17207 15.51849 0.003946 0.000176 -0.005891 6.66031 23.06073 11.23747 0.001683 -0.009574 0.006462 -0.16491 14.91316 14.49988 -0.000934 0.000101 -0.006722 2.04476 18.73318 15.61824 0.003621 -0.004636 -0.003641 5.74433 6.91536 9.65948 0.000990 0.010187 0.000452 1.76947 16.34476 18.34964 -0.008824 0.002111 0.007597 4.52932 12.01594 19.97441 0.003102 0.003149 -0.003328 7.01803 3.43912 15.51849 0.003946 0.000176 -0.005891 0.88965 2.18021 14.49988 -0.000934 0.000101 -0.006722 3.47476 24.74890 19.97441 0.003102 0.003149 -0.003328 ----------------------------------------------------------------------------------- total drift: 0.000647 0.043046 0.020394 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7480585463 eV energy without entropy= -1371.7480585463 energy(sigma->0) = -1371.74805855 d Force = 0.1126003E-02[ 0.990E-03, 0.126E-02] d Energy = 0.1157981E-02-0.320E-04 d Force = 0.9772215E+01[ 0.978E+01, 0.977E+01] d Ewald = 0.9772214E+01 0.200E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001158 1 .order -0.001126 -0.001262 -0.000990 (g-gl).g = 0.715E-02 g.g = 0.629E-02 gl.gl = 0.122E-01 g(Force) = 0.629E-02 g(Stress)= 0.000E+00 ortho =-0.480E-03 gamma = 0.58601 trial = 0.20996 opt step = 0.83986 (harmonic = 0.97416) maximal distance =0.01059400 next E = -1371.749828 (d E = -0.00293) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6023481E-03 (-0.2699516E+00) number of electron 1120.0000046 magnetization augmentation part 70.0675098 magnetization free energy = -0.135091423955E+04 energy without entropy= -0.135091423955E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5646842E-02 (-0.6254053E-02) number of electron 1120.0000046 magnetization augmentation part 70.0670273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9463 0.9463 free energy = -0.135091988639E+04 energy without entropy= -0.135091988639E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2845057E-03 (-0.1404103E-03) number of electron 1120.0000046 magnetization augmentation part 70.0671695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 1.0213 1.7703 free energy = -0.135091960189E+04 energy without entropy= -0.135091960189E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5728466E-04 (-0.1119249E-03) number of electron 1120.0000046 magnetization augmentation part 70.0673965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 2.0117 0.9188 0.9188 free energy = -0.135091954460E+04 energy without entropy= -0.135091954460E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.8171744E-05 (-0.1904111E-04) number of electron 1120.0000046 magnetization augmentation part 70.0672053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3061 2.3602 0.8486 1.0078 1.0078 free energy = -0.135091953643E+04 energy without entropy= -0.135091953643E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4363465E-05 (-0.6286443E-05) number of electron 1120.0000046 magnetization augmentation part 70.0672053 magnetization free energy = -0.135091954079E+04 energy without entropy= -0.135091954079E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4018 2 -42.7831 3 -43.4018 4 -42.7985 5 -42.9228 6 -42.9695 7 -42.7464 8 -42.7831 9 -42.6187 10 -42.7985 11 -42.9228 12 -43.0070 13 -42.9695 14 -42.7464 15 -42.6187 16 -43.0070 17 -98.0686 18 -98.8470 19 -98.7526 20 -98.1280 21 -98.0686 22 -98.6111 23 -98.8406 24 -98.8470 25 -98.7526 26 -98.1280 27 -98.9102 28 -98.6111 29 -98.8406 30 -98.5629 31 -98.9102 32 -98.5629 33 -77.6727 34 -77.8736 35 -77.9079 36 -77.2113 37 -78.8801 38 -77.6727 39 -78.1643 40 -78.4939 41 -78.3333 42 -78.5054 43 -77.6482 44 -78.3688 45 -78.3962 46 -77.4555 47 -78.4837 48 -78.0473 49 -77.9615 50 -77.8736 51 -78.3463 52 -78.4252 53 -77.9079 54 -78.2873 55 -78.6032 56 -78.3975 57 -78.3384 58 -77.8128 59 -77.2113 60 -77.9325 61 -78.1717 62 -78.6086 63 -78.6470 64 -78.9030 65 -78.6189 66 -78.6001 67 -78.4520 68 -78.0574 69 -78.8801 70 -78.8472 71 -79.2072 72 -78.6180 73 -78.7198 74 -78.9035 75 -78.1548 76 -78.1643 77 -78.4939 78 -78.1555 79 -78.3333 80 -78.5054 81 -77.6482 82 -78.4931 83 -78.3688 84 -78.3962 85 -77.4555 86 -78.4316 87 -78.4837 88 -78.0473 89 -77.9615 90 -78.5531 91 -78.3463 92 -78.4252 93 -78.1759 94 -78.2873 95 -78.6032 96 -78.2825 97 -78.3975 98 -78.3384 99 -77.8128 100 -78.3965 101 -77.9325 102 -78.1717 103 -77.9058 104 -78.6086 105 -78.8522 106 -78.4763 107 -78.6597 108 -78.6470 109 -78.9030 110 -78.6189 111 -78.7422 112 -78.6001 113 -78.4520 114 -78.0574 115 -78.9370 116 -78.8472 117 -79.2072 118 -79.1825 119 -78.6180 120 -78.7198 121 -78.9035 122 -78.6801 123 -78.1548 124 -78.6707 125 -78.1555 126 -78.4931 127 -78.4316 128 -78.5531 129 -78.1759 130 -78.2825 131 -78.3965 132 -77.9058 133 -78.8522 134 -78.4763 135 -78.6597 136 -78.7422 137 -78.9370 138 -79.1825 139 -78.6801 140 -78.6707 141 -42.6260 142 -42.2040 143 -41.8842 144 -42.2984 145 -41.9186 146 -42.1364 147 -41.4274 148 -41.6530 149 -42.4099 150 -42.4039 151 -41.8643 152 -41.8925 153 -41.7883 154 -42.3753 155 -41.8171 156 -41.2226 157 -42.6260 158 -42.1269 159 -42.4348 160 -42.2040 161 -42.1219 162 -42.4882 163 -41.6717 164 -42.1598 165 -42.8768 166 -42.1551 167 -42.1473 168 -41.8183 169 -41.6460 170 -42.2608 171 -41.8842 172 -42.6265 173 -42.2984 174 -42.3007 175 -41.4954 176 -42.8102 177 -42.1569 178 -40.9027 179 -41.9186 180 -42.1364 181 -41.4274 182 -41.8014 183 -41.6530 184 -42.4099 185 -42.4039 186 -42.3261 187 -41.8643 188 -41.8925 189 -41.7883 190 -42.1815 191 -42.3753 192 -41.8171 193 -41.2226 194 -42.3417 195 -42.1269 196 -42.4348 197 -42.6326 198 -42.1219 199 -42.4882 200 -42.7872 201 -41.6717 202 -42.1598 203 -42.8768 204 -42.1983 205 -42.1551 206 -42.1473 207 -41.8183 208 -41.9709 209 -41.6460 210 -42.2265 211 -42.2608 212 -42.2552 213 -42.6265 214 -42.3007 215 -41.4954 216 -42.8102 217 -42.1569 218 -40.9027 219 -41.8014 220 -42.3261 221 -42.1815 222 -42.3417 223 -42.6326 224 -42.7872 225 -42.1983 226 -41.9709 227 -42.2265 228 -42.2552 229 -39.2925 230 -38.5977 231 -38.8186 232 -38.6986 233 -38.7856 234 -39.2925 235 -39.0898 236 -38.5977 237 -38.8100 238 -38.8186 239 -38.6986 240 -38.7856 241 -38.7849 242 -39.0898 243 -38.8100 244 -38.7849 245 -96.5886 246 -96.4019 247 -97.0530 248 -96.7398 249 -96.7032 250 -96.5886 251 -97.4205 252 -96.4019 253 -97.3028 254 -97.0530 255 -96.7398 256 -96.7032 257 -96.1544 258 -97.4205 259 -97.3028 260 -96.1544 E-fermi : -3.4040 XC(G=0): -4.1941 alpha+bet : -3.4415 Fermi energy: -3.4039980792 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9954 2.00000 2 -31.9954 2.00000 3 -31.8079 2.00000 4 -31.8079 2.00000 5 -31.5478 2.00000 6 -31.5478 2.00000 7 -31.5446 2.00000 8 -31.5446 2.00000 9 -31.5202 2.00000 10 -31.5202 2.00000 11 -31.5106 2.00000 12 -31.5106 2.00000 13 -31.4219 2.00000 14 -31.4219 2.00000 15 -31.3193 2.00000 16 -31.3193 2.00000 17 -27.3092 2.00000 18 -27.3092 2.00000 19 -27.2715 2.00000 20 -27.2715 2.00000 21 -27.2303 2.00000 22 -27.2303 2.00000 23 -27.0921 2.00000 24 -27.0921 2.00000 25 -27.0063 2.00000 26 -27.0063 2.00000 27 -26.9401 2.00000 28 -26.9401 2.00000 29 -26.4932 2.00000 30 -26.4931 2.00000 31 -26.4087 2.00000 32 -26.4087 2.00000 33 -23.8622 2.00000 34 -23.8622 2.00000 35 -23.8457 2.00000 36 -23.8456 2.00000 37 -23.7217 2.00000 38 -23.7217 2.00000 39 -23.6962 2.00000 40 -23.6954 2.00000 41 -23.6311 2.00000 42 -23.6302 2.00000 43 -23.5641 2.00000 44 -23.5637 2.00000 45 -23.5028 2.00000 46 -23.5022 2.00000 47 -23.4462 2.00000 48 -23.4459 2.00000 49 -23.4395 2.00000 50 -23.4373 2.00000 51 -23.4330 2.00000 52 -23.4282 2.00000 53 -23.3935 2.00000 54 -23.3908 2.00000 55 -23.3583 2.00000 56 -23.3582 2.00000 57 -23.3248 2.00000 58 -23.3247 2.00000 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-0.000705 0.004649 5.04867 17.61933 8.85946 0.032945 -0.041870 -0.020343 2.55134 5.54475 19.70291 -0.001725 -0.003823 -0.010544 1.50858 8.13540 17.54638 0.008156 0.006612 0.034206 6.46763 17.29742 8.31468 0.034566 0.015889 -0.012390 1.38195 5.33501 20.68045 -0.003611 -0.007216 -0.008542 8.72798 0.50947 10.66509 -0.000650 0.011100 -0.000077 7.49238 10.69137 13.39976 -0.019219 0.012826 0.019993 -0.88427 15.13762 11.24725 -0.038291 0.023240 -0.005921 7.17336 0.21549 10.63388 -0.009871 -0.014942 0.000391 5.96966 10.87395 13.57616 0.018110 -0.010214 0.017832 -0.03720 14.40904 12.40181 -0.012547 -0.006443 0.009944 1.06514 8.49544 11.80039 0.000561 0.016232 -0.013704 6.70651 17.04162 13.83190 0.003151 0.007633 -0.018248 0.58634 1.15909 21.17106 -0.014557 -0.023116 0.014830 1.25783 8.34988 13.33990 0.003209 0.008422 0.004890 6.34799 16.95210 12.30605 -0.012035 -0.012930 -0.017911 0.90245 2.57067 20.58058 -0.005711 0.029235 -0.006451 2.21243 8.21971 9.06772 0.001203 -0.001947 0.002204 2.92428 7.18052 8.12127 -0.009291 -0.004212 -0.017706 0.60046 24.33854 11.60373 0.007273 0.011780 0.013790 5.79356 14.25005 13.77124 -0.006395 -0.009141 -0.003730 0.28294 24.44452 13.12836 0.000695 -0.000295 0.005439 6.28397 12.75405 13.76984 0.018515 -0.009431 0.009990 5.03527 19.18210 18.43536 -0.007853 -0.004569 0.002978 -0.04131 21.54188 19.69770 -0.011344 -0.008184 0.020243 4.75186 20.75053 18.49881 0.001674 0.005484 0.007630 0.19496 19.92060 19.95784 -0.000040 -0.002459 -0.022988 5.95217 19.86936 11.26271 0.009855 -0.000254 0.002025 1.85487 5.46119 14.10540 0.000285 0.007660 -0.003477 6.03083 13.17300 20.48114 0.002644 -0.002083 0.011000 0.59731 14.95213 17.73394 0.005746 0.003739 -0.003424 6.66631 21.15849 11.84835 0.002328 -0.007157 -0.000058 1.06583 4.16500 13.64290 -0.002119 0.018474 -0.002939 6.51961 14.66380 20.93297 -0.010869 0.001639 -0.005630 -0.21248 14.31952 16.51361 0.005334 -0.002252 -0.005666 1.59434 20.52654 16.53449 -0.001156 -0.000705 0.004649 6.10322 4.88637 8.85946 0.032945 -0.041870 -0.020343 1.49678 18.27770 19.70291 -0.001725 -0.003823 -0.010544 4.80546 10.40126 18.28050 -0.020441 -0.004739 0.006205 0.45402 20.86835 17.54638 0.008156 0.006612 0.034206 7.52219 4.56446 8.31468 0.034566 0.015889 -0.012390 0.32739 18.06797 20.68045 -0.003611 -0.007216 -0.008542 6.26700 9.89965 18.46645 -0.010976 -0.024529 0.005912 6.43782 23.42432 13.39976 -0.019219 0.012826 0.019993 0.17029 2.40466 11.24725 -0.038291 0.023240 -0.005921 -0.51164 11.62236 15.38291 -0.002268 -0.004090 0.003096 4.91510 23.60690 13.57616 0.018110 -0.010214 0.017832 1.01736 1.67609 12.40181 -0.012547 -0.006443 0.009944 0.63181 12.64345 15.02635 0.002978 0.020611 0.005805 0.01058 21.22840 11.80039 0.000561 0.016232 -0.013704 7.76107 4.30867 13.83190 0.003151 0.007633 -0.018248 -0.46822 13.89205 21.17106 -0.014557 -0.023116 0.014830 6.56369 14.58336 16.76255 -0.000800 0.003843 -0.000528 0.20327 21.08284 13.33990 0.003209 0.008422 0.004890 7.40255 4.21915 12.30605 -0.012035 -0.012930 -0.017911 -0.15211 15.30363 20.58058 -0.005711 0.029235 -0.006451 6.19138 13.06773 16.98782 0.003329 0.006099 0.009323 1.15787 20.95266 9.06772 0.001203 -0.001947 0.002204 5.05195 17.49713 16.88218 -0.008398 0.003583 0.009451 1.86972 19.91347 8.12127 -0.009291 -0.004212 -0.017706 3.60897 18.01130 17.25848 0.003279 -0.009263 -0.001885 6.84812 1.51709 13.77124 -0.006395 -0.009141 -0.003730 7.33853 0.02109 13.76984 0.018515 -0.009431 0.009990 6.08983 6.44914 18.43536 -0.007853 -0.004569 0.002978 1.01325 8.80893 19.69770 -0.011344 -0.008184 0.020243 5.80642 8.01758 18.49881 0.001674 0.005484 0.007630 1.24952 7.18765 19.95784 -0.000040 -0.002459 -0.022988 1.65187 2.21917 17.73394 0.005746 0.003739 -0.003424 0.84208 1.58657 16.51361 0.005334 -0.002252 -0.005666 3.75090 23.13421 18.28050 -0.020441 -0.004739 0.006205 5.21244 22.63261 18.46645 -0.010976 -0.024529 0.005912 -1.56619 24.35531 15.38291 -0.002268 -0.004090 0.003096 -0.42275 25.37640 15.02635 0.002978 0.020611 0.005805 7.61825 1.85040 16.76255 -0.000800 0.003843 -0.000528 7.24594 0.33477 16.98782 0.003329 0.006099 0.009323 6.10650 4.76417 16.88218 -0.008398 0.003583 0.009451 4.66353 5.27835 17.25848 0.003279 -0.009263 -0.001885 8.90698 7.91469 9.18658 0.003735 -0.013117 0.000874 4.73576 9.90272 10.31712 0.004057 -0.000510 -0.003604 5.82327 6.65370 14.08813 -0.003444 0.002044 0.004840 1.92615 18.97111 11.23626 -0.007543 0.000644 -0.003178 5.73882 2.56199 18.89989 0.002269 -0.001727 0.005443 7.85242 20.64765 9.18658 0.003735 -0.013117 0.000874 -0.80823 17.45219 16.65734 -0.002950 0.005965 0.014474 3.68121 22.63567 10.31712 0.004057 -0.000510 -0.003604 2.79307 15.68443 15.31967 0.003866 -0.008954 0.005239 4.76871 19.38665 14.08813 -0.003444 0.002044 0.004840 2.98071 6.23815 11.23626 -0.007543 0.000644 -0.003178 4.68426 15.29494 18.89989 0.002269 -0.001727 0.005443 1.80304 12.69085 18.98291 0.004575 0.001459 0.004129 0.24633 4.71923 16.65734 -0.002950 0.005965 0.014474 3.84763 2.95147 15.31967 0.003866 -0.008954 0.005239 0.74848 25.42380 18.98291 0.004575 0.001459 0.004129 1.61355 9.75896 10.34627 -0.002648 0.001895 -0.000686 7.71521 10.32608 11.23875 0.000315 -0.008905 0.007774 3.09856 6.00048 15.61805 0.005829 -0.006889 -0.004337 4.68907 19.64798 9.65986 0.002544 0.009739 -0.000247 2.82559 3.61206 18.34998 -0.011129 0.000724 0.007316 0.55899 22.49191 10.34627 -0.002648 0.001895 -0.000686 5.96356 16.17029 15.51869 0.004357 0.002020 -0.008116 6.66065 23.05903 11.23875 0.000315 -0.008905 0.007774 -0.16515 14.91373 14.50141 0.000610 0.000517 -0.009071 2.04400 18.73344 15.61805 0.005829 -0.006889 -0.004337 5.74363 6.91503 9.65986 0.002544 0.009739 -0.000247 1.77104 16.34501 18.34998 -0.011129 0.000724 0.007316 4.52962 12.01689 19.97436 0.004400 0.003686 -0.003638 7.01812 3.43733 15.51869 0.004357 0.002020 -0.008116 0.88941 2.18078 14.50141 0.000610 0.000517 -0.009071 3.47506 24.74984 19.97436 0.004400 0.003686 -0.003638 ----------------------------------------------------------------------------------- total drift: 0.002666 0.049092 0.036826 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7496308575 eV energy without entropy= -1371.7496308575 energy(sigma->0) = -1371.74963086 d Force = 0.1501453E-02[ 0.329E-04, 0.297E-02] d Energy = 0.1572311E-02-0.709E-04 d Force = 0.2936965E+02[ 0.294E+02, 0.293E+02] d Ewald = 0.2936965E+02 0.121E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1613968E-02 (-0.2656843E-01) number of electron 1120.0000045 magnetization augmentation part 70.0665881 magnetization free energy = -0.135092115040E+04 energy without entropy= -0.135092115040E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5566025E-03 (-0.6086770E-03) number of electron 1120.0000045 magnetization augmentation part 70.0668399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9382 0.9382 free energy = -0.135092170700E+04 energy without entropy= -0.135092170700E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2099332E-04 (-0.1259453E-04) number of electron 1120.0000045 magnetization augmentation part 70.0667586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 1.0557 1.6274 free energy = -0.135092168601E+04 energy without entropy= -0.135092168601E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.7188792E-06 (-0.8821018E-05) number of electron 1120.0000045 magnetization augmentation part 70.0667586 magnetization free energy = -0.135092168673E+04 energy without entropy= -0.135092168673E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.4014 2 -42.7817 3 -43.4014 4 -42.7974 5 -42.9227 6 -42.9692 7 -42.7453 8 -42.7817 9 -42.6184 10 -42.7974 11 -42.9227 12 -43.0058 13 -42.9692 14 -42.7453 15 -42.6184 16 -43.0058 17 -98.0688 18 -98.8449 19 -98.7523 20 -98.1282 21 -98.0688 22 -98.6093 23 -98.8396 24 -98.8449 25 -98.7523 26 -98.1282 27 -98.9101 28 -98.6093 29 -98.8396 30 -98.5614 31 -98.9101 32 -98.5614 33 -77.6743 34 -77.8742 35 -77.9035 36 -77.2134 37 -78.8788 38 -77.6743 39 -78.1621 40 -78.4936 41 -78.3322 42 -78.5024 43 -77.6478 44 -78.3679 45 -78.3975 46 -77.4559 47 -78.4801 48 -78.0487 49 -77.9629 50 -77.8742 51 -78.3454 52 -78.4248 53 -77.9035 54 -78.2855 55 -78.6029 56 -78.3946 57 -78.3380 58 -77.8118 59 -77.2134 60 -77.9293 61 -78.1686 62 -78.6070 63 -78.6449 64 -78.9018 65 -78.6183 66 -78.5975 67 -78.4534 68 -78.0587 69 -78.8788 70 -78.8461 71 -79.2064 72 -78.6159 73 -78.7190 74 -78.9027 75 -78.1536 76 -78.1621 77 -78.4936 78 -78.1553 79 -78.3322 80 -78.5024 81 -77.6478 82 -78.4932 83 -78.3679 84 -78.3975 85 -77.4559 86 -78.4335 87 -78.4801 88 -78.0487 89 -77.9629 90 -78.5521 91 -78.3454 92 -78.4248 93 -78.1734 94 -78.2855 95 -78.6029 96 -78.2813 97 -78.3946 98 -78.3380 99 -77.8118 100 -78.3957 101 -77.9293 102 -78.1686 103 -77.9039 104 -78.6070 105 -78.8514 106 -78.4768 107 -78.6624 108 -78.6449 109 -78.9018 110 -78.6183 111 -78.7431 112 -78.5975 113 -78.4534 114 -78.0587 115 -78.9368 116 -78.8461 117 -79.2064 118 -79.1809 119 -78.6159 120 -78.7190 121 -78.9027 122 -78.6802 123 -78.1536 124 -78.6708 125 -78.1553 126 -78.4932 127 -78.4335 128 -78.5521 129 -78.1734 130 -78.2813 131 -78.3957 132 -77.9039 133 -78.8514 134 -78.4768 135 -78.6624 136 -78.7431 137 -78.9368 138 -79.1809 139 -78.6802 140 -78.6708 141 -42.6238 142 -42.2030 143 -41.8849 144 -42.2970 145 -41.9164 146 -42.1346 147 -41.4267 148 -41.6520 149 -42.4109 150 -42.4039 151 -41.8617 152 -41.8977 153 -41.7911 154 -42.3721 155 -41.8160 156 -41.2245 157 -42.6238 158 -42.1265 159 -42.4297 160 -42.2030 161 -42.1227 162 -42.4843 163 -41.6694 164 -42.1603 165 -42.8755 166 -42.1529 167 -42.1436 168 -41.8161 169 -41.6452 170 -42.2600 171 -41.8849 172 -42.6247 173 -42.2970 174 -42.2975 175 -41.4961 176 -42.8130 177 -42.1568 178 -40.9036 179 -41.9164 180 -42.1346 181 -41.4267 182 -41.8025 183 -41.6520 184 -42.4109 185 -42.4039 186 -42.3263 187 -41.8617 188 -41.8977 189 -41.7911 190 -42.1804 191 -42.3721 192 -41.8160 193 -41.2245 194 -42.3417 195 -42.1265 196 -42.4297 197 -42.6297 198 -42.1227 199 -42.4843 200 -42.7833 201 -41.6694 202 -42.1603 203 -42.8755 204 -42.1986 205 -42.1529 206 -42.1436 207 -41.8161 208 -41.9733 209 -41.6452 210 -42.2272 211 -42.2600 212 -42.2559 213 -42.6247 214 -42.2975 215 -41.4961 216 -42.8130 217 -42.1568 218 -40.9036 219 -41.8025 220 -42.3263 221 -42.1804 222 -42.3417 223 -42.6297 224 -42.7833 225 -42.1986 226 -41.9733 227 -42.2272 228 -42.2559 229 -39.2913 230 -38.5968 231 -38.8168 232 -38.6971 233 -38.7853 234 -39.2913 235 -39.0890 236 -38.5968 237 -38.8094 238 -38.8168 239 -38.6971 240 -38.7853 241 -38.7849 242 -39.0890 243 -38.8094 244 -38.7849 245 -96.5872 246 -96.4007 247 -97.0519 248 -96.7385 249 -96.7031 250 -96.5872 251 -97.4197 252 -96.4007 253 -97.3036 254 -97.0519 255 -96.7385 256 -96.7031 257 -96.1542 258 -97.4197 259 -97.3036 260 -96.1542 E-fermi : -3.4006 XC(G=0): -4.1923 alpha+bet : -3.4415 Fermi energy: -3.4005740965 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9942 2.00000 2 -31.9942 2.00000 3 -31.8071 2.00000 4 -31.8071 2.00000 5 -31.5464 2.00000 6 -31.5464 2.00000 7 -31.5437 2.00000 8 -31.5437 2.00000 9 -31.5200 2.00000 10 -31.5200 2.00000 11 -31.5103 2.00000 12 -31.5103 2.00000 13 -31.4203 2.00000 14 -31.4203 2.00000 15 -31.3185 2.00000 16 -31.3185 2.00000 17 -27.3087 2.00000 18 -27.3087 2.00000 19 -27.2703 2.00000 20 -27.2703 2.00000 21 -27.2287 2.00000 22 -27.2287 2.00000 23 -27.0922 2.00000 24 -27.0922 2.00000 25 -27.0044 2.00000 26 -27.0044 2.00000 27 -26.9382 2.00000 28 -26.9382 2.00000 29 -26.4933 2.00000 30 -26.4933 2.00000 31 -26.4082 2.00000 32 -26.4082 2.00000 33 -23.8594 2.00000 34 -23.8594 2.00000 35 -23.8427 2.00000 36 -23.8426 2.00000 37 -23.7209 2.00000 38 -23.7209 2.00000 39 -23.6954 2.00000 40 -23.6947 2.00000 41 -23.6294 2.00000 42 -23.6285 2.00000 43 -23.5632 2.00000 44 -23.5628 2.00000 45 -23.5011 2.00000 46 -23.5005 2.00000 47 -23.4451 2.00000 48 -23.4448 2.00000 49 -23.4400 2.00000 50 -23.4377 2.00000 51 -23.4335 2.00000 52 -23.4287 2.00000 53 -23.3932 2.00000 54 -23.3905 2.00000 55 -23.3574 2.00000 56 -23.3572 2.00000 57 -23.3258 2.00000 58 -23.3257 2.00000 59 -23.2835 2.00000 60 -23.2832 2.00000 61 -23.2602 2.00000 62 -23.2591 2.00000 63 -23.2470 2.00000 64 -23.2453 2.00000 65 -23.2242 2.00000 66 -23.2240 2.00000 67 -23.1743 2.00000 68 -23.1734 2.00000 69 -23.1681 2.00000 70 -23.1673 2.00000 71 -23.0850 2.00000 72 -23.0848 2.00000 73 -23.0635 2.00000 74 -23.0631 2.00000 75 -23.0526 2.00000 76 -23.0523 2.00000 77 -23.0482 2.00000 78 -23.0481 2.00000 79 -23.0394 2.00000 80 -23.0391 2.00000 81 -23.0274 2.00000 82 -23.0272 2.00000 83 -22.9980 2.00000 84 -22.9979 2.00000 85 -22.9867 2.00000 86 -22.9866 2.00000 87 -22.9650 2.00000 88 -22.9645 2.00000 89 -22.9373 2.00000 90 -22.9373 2.00000 91 -22.9152 2.00000 92 -22.9150 2.00000 93 -22.8540 2.00000 94 -22.8540 2.00000 95 -22.8253 2.00000 96 -22.8252 2.00000 97 -22.8131 2.00000 98 -22.8131 2.00000 99 -22.7939 2.00000 100 -22.7938 2.00000 101 -22.7621 2.00000 102 -22.7620 2.00000 103 -22.7434 2.00000 104 -22.7434 2.00000 105 -22.7187 2.00000 106 -22.7186 2.00000 107 -22.7035 2.00000 108 -22.7035 2.00000 109 -22.6453 2.00000 110 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17.61956 8.85896 0.022208 -0.029030 -0.013469 2.55162 5.54503 19.70283 0.000924 -0.006735 -0.013845 1.51045 8.13649 17.54905 0.009992 0.006776 0.032300 6.46724 17.29755 8.31416 0.024932 0.010895 -0.009883 1.38223 5.33531 20.68024 -0.004721 -0.010232 -0.006812 8.72781 0.51110 10.66596 -0.004089 0.012461 -0.001827 7.49188 10.69067 13.39948 -0.014307 0.011282 0.015545 -0.88487 15.13925 11.24710 -0.032043 0.016285 -0.003695 7.17342 0.21566 10.63315 -0.007356 -0.012920 -0.000128 5.96957 10.87416 13.57666 0.013355 -0.011232 0.014322 -0.03829 14.41088 12.40282 -0.013482 -0.005717 0.002365 1.06538 8.49496 11.80048 -0.000531 0.013815 -0.012221 6.70680 17.04081 13.83171 0.002001 0.006094 -0.014691 0.58690 1.15925 21.17132 -0.013474 -0.019110 0.012298 1.25783 8.34952 13.33990 0.002674 0.007388 0.005666 6.34772 16.95163 12.30584 -0.007809 -0.008521 -0.011660 0.90299 2.57114 20.58027 -0.006655 0.022717 -0.004895 2.21172 8.21962 9.06705 0.002067 -0.000263 0.003141 2.92246 7.18066 8.11946 -0.009769 -0.003688 -0.016709 0.60046 24.33859 11.60346 0.005462 0.006890 0.009366 5.79354 14.24958 13.77223 -0.007509 -0.009877 -0.005384 0.28302 24.44418 13.12824 -0.000290 -0.002141 0.005142 6.28456 12.75383 13.76922 0.012847 -0.004888 0.005396 5.03538 19.18204 18.43553 -0.007109 -0.005361 0.002734 -0.04179 21.54203 19.69949 -0.010149 -0.007334 0.021095 4.75193 20.75039 18.49871 0.002781 0.005653 0.008206 0.19513 19.92023 19.95736 0.000802 0.000466 -0.022431 5.95182 19.86887 11.26268 0.010781 0.001679 0.002354 1.85483 5.46127 14.10526 -0.000736 0.006945 -0.004699 6.03112 13.17323 20.48133 0.004310 -0.001511 0.010917 0.59759 14.95214 17.73391 0.006384 0.003820 -0.000255 6.66621 21.15793 11.84870 0.001290 -0.005164 -0.001461 1.06595 4.16494 13.64298 -0.002801 0.013997 -0.001744 6.51989 14.66390 20.93326 -0.010322 0.003106 -0.005485 -0.21202 14.31961 16.51390 0.004068 -0.004447 -0.004870 1.59403 20.52602 16.53467 -0.002727 0.000101 0.005331 6.10308 4.88661 8.85896 0.022208 -0.029030 -0.013469 1.49706 18.27798 19.70283 0.000924 -0.006735 -0.013845 4.80531 10.40122 18.28013 -0.015806 -0.007403 0.005353 0.45589 20.86945 17.54905 0.009992 0.006776 0.032300 7.52180 4.56459 8.31416 0.024932 0.010895 -0.009883 0.32768 18.06827 20.68024 -0.004721 -0.010232 -0.006812 6.26720 9.89976 18.46643 -0.010588 -0.023333 0.008016 6.43732 23.42362 13.39948 -0.014307 0.011282 0.015545 0.16969 2.40629 11.24710 -0.032043 0.016285 -0.003695 -0.51157 11.62226 15.38285 0.002853 -0.004888 0.000712 4.91501 23.60712 13.57666 0.013355 -0.011232 0.014322 1.01627 1.67792 12.40282 -0.013482 -0.005717 0.002365 0.63180 12.64340 15.02595 0.002121 0.011004 0.005812 0.01082 21.22791 11.80048 -0.000531 0.013815 -0.012221 7.76136 4.30785 13.83171 0.002001 0.006094 -0.014691 -0.46766 13.89220 21.17132 -0.013474 -0.019110 0.012298 6.56370 14.58323 16.76300 -0.000432 0.005525 -0.000997 0.20327 21.08247 13.33990 0.002674 0.007388 0.005666 7.40228 4.21868 12.30584 -0.007809 -0.008521 -0.011660 -0.15157 15.30409 20.58027 -0.006655 0.022717 -0.004895 6.19176 13.06779 16.98824 0.000954 0.001168 0.008021 1.15716 20.95258 9.06705 0.002067 -0.000263 0.003141 5.05208 17.49680 16.88228 -0.006103 0.003055 0.008576 1.86790 19.91361 8.11946 -0.009769 -0.003688 -0.016709 3.60935 18.01081 17.25877 0.000701 -0.008541 -0.001529 6.84810 1.51662 13.77223 -0.007509 -0.009877 -0.005384 7.33912 0.02088 13.76922 0.012847 -0.004888 0.005396 6.08994 6.44909 18.43553 -0.007109 -0.005361 0.002734 1.01277 8.80908 19.69949 -0.010149 -0.007334 0.021095 5.80649 8.01743 18.49871 0.002781 0.005653 0.008206 1.24969 7.18727 19.95736 0.000802 0.000466 -0.022431 1.65215 2.21918 17.73391 0.006384 0.003820 -0.000255 0.84254 1.58665 16.51390 0.004068 -0.004447 -0.004870 3.75076 23.13417 18.28013 -0.015806 -0.007403 0.005353 5.21264 22.63271 18.46643 -0.010588 -0.023333 0.008016 -1.56612 24.35521 15.38285 0.002853 -0.004888 0.000712 -0.42276 25.37636 15.02595 0.002121 0.011004 0.005812 7.61826 1.85027 16.76300 -0.000432 0.005525 -0.000997 7.24632 0.33484 16.98824 0.000954 0.001168 0.008021 6.10664 4.76384 16.88228 -0.006103 0.003055 0.008576 4.66391 5.27786 17.25877 0.000701 -0.008541 -0.001529 8.90671 7.91529 9.18668 0.003146 -0.012702 0.001602 4.73584 9.90283 10.31722 0.004094 -0.000767 -0.003233 5.82321 6.65357 14.08800 -0.003896 0.002043 0.005002 1.92607 18.97126 11.23564 -0.007242 0.001007 -0.002193 5.73920 2.56188 18.90035 0.001481 -0.001261 0.004849 7.85215 20.64824 9.18668 0.003146 -0.012702 0.001602 -0.80798 17.45198 16.65719 -0.003535 0.006476 0.014229 3.68128 22.63579 10.31722 0.004094 -0.000767 -0.003233 2.79326 15.68449 15.31991 0.004150 -0.009543 0.004698 4.76865 19.38653 14.08800 -0.003896 0.002043 0.005002 2.98062 6.23831 11.23564 -0.007242 0.001007 -0.002193 4.68464 15.29483 18.90035 0.001481 -0.001261 0.004849 1.80320 12.69084 18.98288 0.005086 0.001598 0.003820 0.24658 4.71902 16.65719 -0.003535 0.006476 0.014229 3.84782 2.95153 15.31991 0.004150 -0.009543 0.004698 0.74864 25.42380 18.98288 0.005086 0.001598 0.003820 1.61381 9.75861 10.34622 -0.003833 0.001617 -0.000497 7.71532 10.32550 11.23920 0.000383 -0.007777 0.006852 3.09835 6.00052 15.61797 0.006738 -0.007450 -0.003875 4.68887 19.64794 9.65997 0.003099 0.010156 -0.000778 2.82601 3.61214 18.35013 -0.012298 0.000607 0.007505 0.55926 22.49156 10.34622 -0.003833 0.001617 -0.000497 5.96361 16.16974 15.51871 0.004297 0.002033 -0.007788 6.66076 23.05845 11.23920 0.000383 -0.007777 0.006852 -0.16522 14.91392 14.50183 0.000646 -0.000534 -0.009383 2.04380 18.73348 15.61797 0.006738 -0.007450 -0.003875 5.74343 6.91498 9.65997 0.003099 0.010156 -0.000778 1.77146 16.34509 18.35013 -0.012298 0.000607 0.007505 4.52973 12.01720 19.97432 0.004732 0.003214 -0.002913 7.01817 3.43679 15.51871 0.004297 0.002033 -0.007788 0.88934 2.18096 14.50183 0.000646 -0.000534 -0.009383 3.47517 24.75016 19.97432 0.004732 0.003214 -0.002913 ----------------------------------------------------------------------------------- total drift: 0.005669 0.047735 0.031619 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7508434499 eV energy without entropy= -1371.7508434499 energy(sigma->0) = -1371.75084345 d Force = 0.1128308E-02[ 0.973E-03, 0.128E-02] d Energy = 0.1212592E-02-0.843E-04 d Force = 0.1000919E+02[ 0.100E+02, 0.100E+02] d Ewald = 0.1000919E+02 0.757E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001213 1 .order -0.001128 -0.001284 -0.000973 (g-gl).g = 0.103E-01 g.g = 0.106E-01 gl.gl = 0.629E-02 g(Force) = 0.106E-01 g(Stress)= 0.000E+00 ortho = 0.522E-04 gamma = 1.63145 trial = 0.11981 opt step = 0.47922 (harmonic = 0.49468) maximal distance =0.01065287 next E = -1371.752281 (d E = -0.00265) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3537266E-03 (-0.2386623E+00) number of electron 1120.0000042 magnetization augmentation part 70.0650340 magnetization free energy = -0.135092203974E+04 energy without entropy= -0.135092203974E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4935257E-02 (-0.5457806E-02) number of electron 1120.0000042 magnetization augmentation part 70.0660434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9298 0.9298 free energy = -0.135092697499E+04 energy without entropy= -0.135092697499E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2325212E-03 (-0.1200789E-03) number of electron 1120.0000042 magnetization augmentation part 70.0656114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 1.0647 1.5795 free energy = -0.135092674247E+04 energy without entropy= -0.135092674247E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5178931E-04 (-0.8781011E-04) number of electron 1120.0000042 magnetization augmentation part 70.0651126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 1.9172 0.9573 0.9573 free energy = -0.135092669068E+04 energy without entropy= -0.135092669068E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4911461E-05 (-0.1468391E-04) number of electron 1120.0000042 magnetization augmentation part 70.0652431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 2.3782 1.0427 1.0427 0.8284 free energy = -0.135092668577E+04 energy without entropy= -0.135092668577E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4749803E-05 (-0.4365480E-05) number of electron 1120.0000042 magnetization augmentation part 70.0652431 magnetization free energy = -0.135092669052E+04 energy without entropy= -0.135092669052E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3998 2 -42.7773 3 -43.3998 4 -42.7951 5 -42.9222 6 -42.9682 7 -42.7414 8 -42.7773 9 -42.6156 10 -42.7951 11 -42.9222 12 -43.0031 13 -42.9682 14 -42.7414 15 -42.6156 16 -43.0031 17 -98.0693 18 -98.8384 19 -98.7527 20 -98.1272 21 -98.0693 22 -98.6034 23 -98.8352 24 -98.8384 25 -98.7527 26 -98.1272 27 -98.9101 28 -98.6034 29 -98.8352 30 -98.5565 31 -98.9101 32 -98.5565 33 -77.6810 34 -77.8744 35 -77.8970 36 -77.2155 37 -78.8777 38 -77.6810 39 -78.1552 40 -78.4960 41 -78.3259 42 -78.4959 43 -77.6511 44 -78.3632 45 -78.3962 46 -77.4507 47 -78.4683 48 -78.0629 49 -77.9682 50 -77.8744 51 -78.3427 52 -78.4247 53 -77.8970 54 -78.2775 55 -78.5930 56 -78.3906 57 -78.3340 58 -77.8043 59 -77.2155 60 -77.9225 61 -78.1584 62 -78.5992 63 -78.6403 64 -78.8980 65 -78.6166 66 -78.5919 67 -78.4594 68 -78.0648 69 -78.8777 70 -78.8443 71 -79.1957 72 -78.6114 73 -78.7131 74 -78.8982 75 -78.1542 76 -78.1552 77 -78.4960 78 -78.1514 79 -78.3259 80 -78.4959 81 -77.6511 82 -78.4928 83 -78.3632 84 -78.3962 85 -77.4507 86 -78.4391 87 -78.4683 88 -78.0629 89 -77.9682 90 -78.5481 91 -78.3427 92 -78.4247 93 -78.1656 94 -78.2775 95 -78.5930 96 -78.2825 97 -78.3906 98 -78.3340 99 -77.8043 100 -78.3938 101 -77.9225 102 -78.1584 103 -77.8941 104 -78.5992 105 -78.8471 106 -78.4783 107 -78.6684 108 -78.6403 109 -78.8980 110 -78.6166 111 -78.7442 112 -78.5919 113 -78.4594 114 -78.0648 115 -78.9356 116 -78.8443 117 -79.1957 118 -79.1772 119 -78.6114 120 -78.7131 121 -78.8982 122 -78.6819 123 -78.1542 124 -78.6707 125 -78.1514 126 -78.4928 127 -78.4391 128 -78.5481 129 -78.1656 130 -78.2825 131 -78.3938 132 -77.8941 133 -78.8471 134 -78.4783 135 -78.6684 136 -78.7442 137 -78.9356 138 -79.1772 139 -78.6819 140 -78.6707 141 -42.6170 142 -42.2005 143 -41.8855 144 -42.2914 145 -41.9101 146 -42.1286 147 -41.4243 148 -41.6505 149 -42.4125 150 -42.4025 151 -41.8536 152 -41.9148 153 -41.7984 154 -42.3631 155 -41.8156 156 -41.2305 157 -42.6170 158 -42.1263 159 -42.4101 160 -42.2005 161 -42.1265 162 -42.4692 163 -41.6633 164 -42.1594 165 -42.8700 166 -42.1474 167 -42.1301 168 -41.8079 169 -41.6454 170 -42.2601 171 -41.8855 172 -42.6179 173 -42.2914 174 -42.2875 175 -41.4979 176 -42.8210 177 -42.1568 178 -40.9057 179 -41.9101 180 -42.1286 181 -41.4243 182 -41.8040 183 -41.6505 184 -42.4125 185 -42.4025 186 -42.3255 187 -41.8536 188 -41.9148 189 -41.7984 190 -42.1773 191 -42.3631 192 -41.8156 193 -41.2305 194 -42.3418 195 -42.1263 196 -42.4101 197 -42.6217 198 -42.1265 199 -42.4692 200 -42.7720 201 -41.6633 202 -42.1594 203 -42.8700 204 -42.1983 205 -42.1474 206 -42.1301 207 -41.8079 208 -41.9799 209 -41.6454 210 -42.2274 211 -42.2601 212 -42.2577 213 -42.6179 214 -42.2875 215 -41.4979 216 -42.8210 217 -42.1568 218 -40.9057 219 -41.8040 220 -42.3255 221 -42.1773 222 -42.3418 223 -42.6217 224 -42.7720 225 -42.1983 226 -41.9799 227 -42.2274 228 -42.2577 229 -39.2898 230 -38.5955 231 -38.8110 232 -38.6927 233 -38.7826 234 -39.2898 235 -39.0853 236 -38.5955 237 -38.8054 238 -38.8110 239 -38.6927 240 -38.7826 241 -38.7840 242 -39.0853 243 -38.8054 244 -38.7840 245 -96.5837 246 -96.3975 247 -97.0475 248 -96.7357 249 -96.7015 250 -96.5837 251 -97.4157 252 -96.3975 253 -97.3042 254 -97.0475 255 -96.7357 256 -96.7015 257 -96.1528 258 -97.4157 259 -97.3042 260 -96.1528 E-fermi : -3.3929 XC(G=0): -4.1897 alpha+bet : -3.4415 Fermi energy: -3.3928663561 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9927 2.00000 2 -31.9927 2.00000 3 -31.8034 2.00000 4 -31.8034 2.00000 5 -31.5415 2.00000 6 -31.5415 2.00000 7 -31.5387 2.00000 8 -31.5387 2.00000 9 -31.5187 2.00000 10 -31.5187 2.00000 11 -31.5080 2.00000 12 -31.5080 2.00000 13 -31.4160 2.00000 14 -31.4160 2.00000 15 -31.3171 2.00000 16 -31.3171 2.00000 17 -27.3073 2.00000 18 -27.3073 2.00000 19 -27.2655 2.00000 20 -27.2655 2.00000 21 -27.2239 2.00000 22 -27.2239 2.00000 23 -27.0939 2.00000 24 -27.0939 2.00000 25 -26.9984 2.00000 26 -26.9984 2.00000 27 -26.9322 2.00000 28 -26.9322 2.00000 29 -26.4925 2.00000 30 -26.4925 2.00000 31 -26.4073 2.00000 32 -26.4073 2.00000 33 -23.8511 2.00000 34 -23.8511 2.00000 35 -23.8292 2.00000 36 -23.8291 2.00000 37 -23.7186 2.00000 38 -23.7186 2.00000 39 -23.6930 2.00000 40 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-0.006339 -0.002038 1.65504 11.60578 11.60267 0.000018 -0.007986 -0.004504 1.33783 11.71023 13.12786 -0.003469 -0.008279 0.004694 7.00531 7.13447 11.26261 0.013901 0.007381 0.004067 0.80015 18.19443 14.10482 -0.003587 0.004735 -0.008394 7.08656 0.44099 20.48188 0.010011 0.000558 0.011007 7.72047 8.42332 11.84976 -0.001732 0.000632 -0.005753 0.01174 16.89772 13.64324 -0.004897 0.000358 0.001738 7.57529 1.93125 20.93413 -0.008105 0.007658 -0.004989 2.64766 7.79153 16.53523 -0.007097 0.002621 0.007630 5.04810 17.62027 8.85748 -0.010169 0.009723 0.007082 2.55244 5.54587 19.70259 0.009425 -0.015153 -0.023260 1.51607 8.13978 17.55704 0.018507 0.009324 0.025565 6.46605 17.29794 8.31261 -0.005202 -0.004090 -0.002559 1.38309 5.33620 20.67962 -0.006913 -0.018822 -0.001893 8.72731 0.51597 10.66857 -0.016012 0.018159 -0.008456 7.49037 10.68857 13.39864 0.000435 0.006621 0.002312 -0.88667 15.14412 11.24664 -0.013856 -0.003862 0.003759 7.17361 0.21615 10.63095 0.000495 -0.006339 -0.002038 5.96929 10.87481 13.57816 -0.000648 -0.014312 0.003640 -0.04155 14.41637 12.40584 -0.016795 -0.003414 -0.018307 1.06611 8.49351 11.80074 -0.003649 0.006351 -0.007922 6.70766 17.03835 13.83114 -0.001141 0.001008 -0.003720 0.58859 1.15971 21.17211 -0.010041 -0.007098 0.005501 1.25784 8.34842 13.33988 0.001366 0.004104 0.008203 6.34692 16.95023 12.30522 0.003867 0.002940 0.006120 0.90459 2.57253 20.57934 -0.008907 0.002921 -0.000447 2.20959 8.21937 9.06504 0.003834 0.004645 0.005655 2.91701 7.18107 8.11403 -0.013351 -0.002922 -0.012894 0.60048 24.33874 11.60267 0.000018 -0.007986 -0.004504 5.79350 14.24817 13.77518 -0.010480 -0.011359 -0.010437 0.28327 24.44318 13.12786 -0.003469 -0.008279 0.004694 6.28633 12.75319 13.76733 -0.004208 0.009564 -0.008519 5.03569 19.18187 18.43605 -0.004647 -0.007917 0.002149 -0.04323 21.54247 19.70487 -0.007711 -0.007615 0.023587 4.75216 20.74995 18.49839 0.006338 0.006105 0.010062 0.19567 19.91911 19.95594 0.003632 0.009577 -0.021336 5.95075 19.86743 11.26261 0.013901 0.007381 0.004067 1.85471 5.46148 14.10482 -0.003587 0.004735 -0.008394 6.03200 13.17395 20.48188 0.010011 0.000558 0.011007 0.59842 14.95217 17.73379 0.008250 0.003699 0.009253 6.66591 21.15627 11.84976 -0.001732 0.000632 -0.005753 1.06630 4.16476 13.64324 -0.004897 0.000358 0.001738 6.52073 14.66421 20.93413 -0.008105 0.007658 -0.004989 -0.21062 14.31987 16.51479 0.000311 -0.010855 -0.001707 1.59310 20.52449 16.53523 -0.007097 0.002621 0.007630 6.10266 4.88731 8.85748 -0.010169 0.009723 0.007082 1.49788 18.27883 19.70259 0.009425 -0.015153 -0.023260 4.80488 10.40109 18.27900 -0.001693 -0.015526 0.002749 0.46151 20.87273 17.55704 0.018507 0.009324 0.025565 7.52061 4.56498 8.31261 -0.005202 -0.004090 -0.002559 0.32853 18.06916 20.67962 -0.006913 -0.018822 -0.001893 6.26779 9.90007 18.46637 -0.009259 -0.019546 0.014296 6.43581 23.42153 13.39864 0.000435 0.006621 0.002312 0.16789 2.41117 11.24664 -0.013856 -0.003862 0.003759 -0.51136 11.62196 15.38269 0.018753 -0.007246 -0.006550 4.91473 23.60777 13.57816 -0.000648 -0.014312 0.003640 1.01301 1.68341 12.40584 -0.016795 -0.003414 -0.018307 0.63177 12.64327 15.02475 -0.000331 -0.017868 0.005637 0.01156 21.22646 11.80074 -0.003649 0.006351 -0.007922 7.76222 4.30539 13.83114 -0.001141 0.001008 -0.003720 -0.46597 13.89266 21.17211 -0.010041 -0.007098 0.005501 6.56373 14.58284 16.76435 0.000739 0.010677 -0.002080 0.20328 21.08138 13.33988 0.001366 0.004104 0.008203 7.40148 4.21727 12.30522 0.003867 0.002940 0.006120 -0.14997 15.30549 20.57934 -0.008907 0.002921 -0.000447 6.19291 13.06797 16.98947 -0.005108 -0.012254 0.005072 1.15503 20.95233 9.06504 0.003834 0.004645 0.005655 5.05249 17.49581 16.88258 0.000831 0.000739 0.006173 1.86245 19.91402 8.11403 -0.013351 -0.002922 -0.012894 3.61050 18.00933 17.25963 -0.006653 -0.006654 -0.000609 6.84806 1.51522 13.77518 -0.010480 -0.011359 -0.010437 7.34089 0.02024 13.76733 -0.004208 0.009564 -0.008519 6.09025 6.44891 18.43605 -0.004647 -0.007917 0.002149 1.01133 8.80952 19.70487 -0.007711 -0.007615 0.023587 5.80672 8.01700 18.49839 0.006338 0.006105 0.010062 1.25022 7.18615 19.95594 0.003632 0.009577 -0.021336 1.65298 2.21921 17.73379 0.008250 0.003699 0.009253 0.84394 1.58691 16.51479 0.000311 -0.010855 -0.001707 3.75032 23.13405 18.27900 -0.001693 -0.015526 0.002749 5.21323 22.63303 18.46637 -0.009259 -0.019546 0.014296 -1.56592 24.35491 15.38269 0.018753 -0.007246 -0.006550 -0.42279 25.37623 15.02475 -0.000331 -0.017868 0.005637 7.61829 1.84989 16.76435 0.000739 0.010677 -0.002080 7.24747 0.33502 16.98947 -0.005108 -0.012254 0.005072 6.10704 4.76286 16.88258 0.000831 0.000739 0.006173 4.66506 5.27638 17.25963 -0.006653 -0.006654 -0.000609 8.90590 7.91707 9.18697 0.001095 -0.012690 0.002426 4.73605 9.90319 10.31751 0.004073 -0.001287 -0.002325 5.82305 6.65319 14.08762 -0.004996 0.002016 0.005622 1.92581 18.97173 11.23378 -0.007440 0.002044 0.001340 5.74034 2.56155 18.90175 0.000249 -0.001076 0.002521 7.85134 20.65002 9.18697 0.001095 -0.012690 0.002426 -0.80721 17.45135 16.65673 -0.004554 0.007863 0.015169 3.68149 22.63614 10.31751 0.004073 -0.001287 -0.002325 2.79385 15.68467 15.32066 0.004513 -0.009839 0.003720 4.76849 19.38615 14.08762 -0.004996 0.002016 0.005622 2.98037 6.23878 11.23378 -0.007440 0.002044 0.001340 4.68578 15.29451 18.90175 0.000249 -0.001076 0.002521 1.80368 12.69084 18.98277 0.007070 0.002293 0.002709 0.24734 4.71839 16.65673 -0.004554 0.007863 0.015169 3.84840 2.95171 15.32066 0.004513 -0.009839 0.003720 0.74912 25.42379 18.98277 0.007070 0.002293 0.002709 1.61461 9.75755 10.34608 -0.004308 -0.000387 -0.000041 7.71564 10.32376 11.24053 0.000666 -0.007739 0.005390 3.09774 6.00064 15.61772 0.007311 -0.008129 -0.003194 4.68826 19.64780 9.66031 0.003428 0.011051 -0.002721 2.82728 3.61238 18.35057 -0.014660 0.001274 0.006771 0.56005 22.49050 10.34608 -0.004308 -0.000387 -0.000041 5.96377 16.16811 15.51875 0.004476 0.001052 -0.006828 6.66108 23.05672 11.24053 0.000666 -0.007739 0.005390 -0.16543 14.91446 14.50310 0.002302 -0.002179 -0.007094 2.04319 18.73360 15.61772 0.007311 -0.008129 -0.003194 5.74282 6.91485 9.66031 0.003428 0.011051 -0.002721 1.77272 16.34533 18.35057 -0.014660 0.001274 0.006771 4.53008 12.01815 19.97420 0.005672 0.003166 -0.001443 7.01833 3.43516 15.51875 0.004476 0.001052 -0.006828 0.88913 2.18151 14.50310 0.002302 -0.002179 -0.007094 3.47552 24.75110 19.97420 0.005672 0.003166 -0.001443 ----------------------------------------------------------------------------------- total drift: -0.005284 0.038696 0.020354 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7530389294 eV energy without entropy= -1371.7530389294 energy(sigma->0) = -1371.75303893 d Force = 0.1969172E-02[ 0.102E-02, 0.292E-02] d Energy = 0.2195479E-02-0.226E-03 d Force = 0.3008278E+02[ 0.301E+02, 0.300E+02] d Ewald = 0.3008279E+02-0.724E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1492856E-01 (-0.9545121E+00) number of electron 1120.0000037 magnetization augmentation part 70.0617839 magnetization free energy = -0.135091175721E+04 energy without entropy= -0.135091175721E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1979892E-01 (-0.2176330E-01) number of electron 1120.0000037 magnetization augmentation part 70.0643505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 0.9277 free energy = -0.135093155613E+04 energy without entropy= -0.135093155613E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.9207633E-03 (-0.4736098E-03) number of electron 1120.0000037 magnetization augmentation part 70.0629099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 1.0691 1.5697 free energy = -0.135093063537E+04 energy without entropy= -0.135093063537E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2473330E-03 (-0.3334660E-03) number of electron 1120.0000037 magnetization augmentation part 70.0616185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 1.9177 0.9590 0.9590 free energy = -0.135093038804E+04 energy without entropy= -0.135093038804E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.2127702E-04 (-0.5608249E-04) number of electron 1120.0000037 magnetization augmentation part 70.0619552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 2.3731 1.0441 1.0441 0.8329 free energy = -0.135093036676E+04 energy without entropy= -0.135093036676E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1398618E-04 (-0.1729093E-04) number of electron 1120.0000037 magnetization augmentation part 70.0619704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 2.4377 1.0646 1.0646 0.9811 0.9811 free energy = -0.135093038075E+04 energy without entropy= -0.135093038075E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.5310823E-05 (-0.1192310E-05) number of electron 1120.0000037 magnetization augmentation part 70.0619704 magnetization free energy = -0.135093038606E+04 energy without entropy= -0.135093038606E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3962 2 -42.7686 3 -43.3962 4 -42.7902 5 -42.9212 6 -42.9662 7 -42.7333 8 -42.7686 9 -42.6097 10 -42.7902 11 -42.9212 12 -42.9978 13 -42.9662 14 -42.7333 15 -42.6097 16 -42.9978 17 -98.0703 18 -98.8257 19 -98.7536 20 -98.1248 21 -98.0703 22 -98.5917 23 -98.8260 24 -98.8257 25 -98.7536 26 -98.1248 27 -98.9096 28 -98.5917 29 -98.8260 30 -98.5463 31 -98.9096 32 -98.5463 33 -77.6932 34 -77.8757 35 -77.8793 36 -77.2233 37 -78.8733 38 -77.6932 39 -78.1417 40 -78.4983 41 -78.3154 42 -78.4823 43 -77.6542 44 -78.3551 45 -78.3971 46 -77.4426 47 -78.4459 48 -78.0880 49 -77.9776 50 -77.8757 51 -78.3373 52 -78.4229 53 -77.8793 54 -78.2633 55 -78.5772 56 -78.3799 57 -78.3283 58 -77.7905 59 -77.2233 60 -77.9074 61 -78.1369 62 -78.5849 63 -78.6306 64 -78.8896 65 -78.6120 66 -78.5789 67 -78.4718 68 -78.0753 69 -78.8733 70 -78.8405 71 -79.1774 72 -78.6017 73 -78.7022 74 -78.8889 75 -78.1549 76 -78.1417 77 -78.4983 78 -78.1453 79 -78.3154 80 -78.4823 81 -77.6542 82 -78.4924 83 -78.3551 84 -78.3971 85 -77.4426 86 -78.4502 87 -78.4459 88 -78.0880 89 -77.9776 90 -78.5404 91 -78.3373 92 -78.4229 93 -78.1494 94 -78.2633 95 -78.5772 96 -78.2819 97 -78.3799 98 -78.3283 99 -77.7905 100 -78.3891 101 -77.9074 102 -78.1369 103 -77.8759 104 -78.5849 105 -78.8388 106 -78.4810 107 -78.6814 108 -78.6306 109 -78.8896 110 -78.6120 111 -78.7459 112 -78.5789 113 -78.4718 114 -78.0753 115 -78.9336 116 -78.8405 117 -79.1774 118 -79.1687 119 -78.6017 120 -78.7022 121 -78.8889 122 -78.6832 123 -78.1549 124 -78.6695 125 -78.1453 126 -78.4924 127 -78.4502 128 -78.5404 129 -78.1494 130 -78.2819 131 -78.3891 132 -77.8759 133 -78.8388 134 -78.4810 135 -78.6814 136 -78.7459 137 -78.9336 138 -79.1687 139 -78.6832 140 -78.6695 141 -42.6007 142 -42.1946 143 -41.8872 144 -42.2803 145 -41.8980 146 -42.1159 147 -41.4186 148 -41.6474 149 -42.4153 150 -42.3993 151 -41.8369 152 -41.9505 153 -41.8128 154 -42.3410 155 -41.8147 156 -41.2419 157 -42.6007 158 -42.1262 159 -42.3714 160 -42.1946 161 -42.1341 162 -42.4390 163 -41.6511 164 -42.1576 165 -42.8584 166 -42.1363 167 -42.1028 168 -41.7911 169 -41.6459 170 -42.2594 171 -41.8872 172 -42.6034 173 -42.2803 174 -42.2670 175 -41.5010 176 -42.8337 177 -42.1563 178 -40.9098 179 -41.8980 180 -42.1159 181 -41.4186 182 -41.8064 183 -41.6474 184 -42.4153 185 -42.3993 186 -42.3229 187 -41.8369 188 -41.9505 189 -41.8128 190 -42.1709 191 -42.3410 192 -41.8147 193 -41.2419 194 -42.3423 195 -42.1262 196 -42.3714 197 -42.6053 198 -42.1341 199 -42.4390 200 -42.7488 201 -41.6511 202 -42.1576 203 -42.8584 204 -42.1968 205 -42.1363 206 -42.1028 207 -41.7911 208 -41.9922 209 -41.6459 210 -42.2273 211 -42.2594 212 -42.2602 213 -42.6034 214 -42.2670 215 -41.5010 216 -42.8337 217 -42.1563 218 -40.9098 219 -41.8064 220 -42.3229 221 -42.1709 222 -42.3423 223 -42.6053 224 -42.7488 225 -42.1968 226 -41.9922 227 -42.2273 228 -42.2602 229 -39.2873 230 -38.5930 231 -38.7989 232 -38.6842 233 -38.7767 234 -39.2873 235 -39.0773 236 -38.5930 237 -38.7966 238 -38.7989 239 -38.6842 240 -38.7767 241 -38.7818 242 -39.0773 243 -38.7966 244 -38.7818 245 -96.5770 246 -96.3915 247 -97.0384 248 -96.7305 249 -96.6979 250 -96.5770 251 -97.4072 252 -96.3915 253 -97.3048 254 -97.0384 255 -96.7305 256 -96.6979 257 -96.1498 258 -97.4072 259 -97.3048 260 -96.1498 E-fermi : -3.3921 XC(G=0): -4.1933 alpha+bet : -3.4415 Fermi energy: -3.3920621502 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9903 2.00000 2 -31.9903 2.00000 3 -31.7955 2.00000 4 -31.7955 2.00000 5 -31.5323 2.00000 6 -31.5323 2.00000 7 -31.5273 2.00000 8 -31.5273 2.00000 9 -31.5160 2.00000 10 -31.5160 2.00000 11 -31.5027 2.00000 12 -31.5027 2.00000 13 -31.4076 2.00000 14 -31.4076 2.00000 15 -31.3145 2.00000 16 -31.3145 2.00000 17 -27.3051 2.00000 18 -27.3051 2.00000 19 -27.2555 2.00000 20 -27.2555 2.00000 21 -27.2139 2.00000 22 -27.2139 2.00000 23 -27.0978 2.00000 24 -27.0978 2.00000 25 -26.9865 2.00000 26 -26.9865 2.00000 27 -26.9202 2.00000 28 -26.9202 2.00000 29 -26.4906 2.00000 30 -26.4906 2.00000 31 -26.4052 2.00000 32 -26.4052 2.00000 33 -23.8346 2.00000 34 -23.8345 2.00000 35 -23.8028 2.00000 36 -23.8027 2.00000 37 -23.7141 2.00000 38 -23.7141 2.00000 39 -23.6884 2.00000 40 -23.6878 2.00000 41 -23.6093 2.00000 42 -23.6086 2.00000 43 -23.5512 2.00000 44 -23.5509 2.00000 45 -23.4862 2.00000 46 -23.4858 2.00000 47 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0.000200 -0.015770 7.08831 0.44242 20.48299 0.021259 0.004644 0.011144 7.71987 8.42000 11.85188 -0.007684 0.012330 -0.014339 0.01245 16.89736 13.64374 -0.009085 -0.026875 0.008678 7.57696 1.93186 20.93587 -0.003914 0.016973 -0.003953 2.64580 7.78846 16.53634 -0.016675 0.008443 0.013132 5.04726 17.62168 8.85452 -0.075188 0.088297 0.048633 2.55408 5.54756 19.70210 0.026479 -0.032280 -0.042415 1.52730 8.14635 17.57302 0.042086 0.017353 0.005378 6.46367 17.29872 8.30951 -0.064107 -0.033836 0.012596 1.38481 5.33798 20.67838 -0.011631 -0.036037 0.008022 8.72630 0.52571 10.67380 -0.045286 0.030638 -0.025138 7.48736 10.68438 13.39697 0.028834 -0.002640 -0.023884 -0.89027 15.15388 11.24573 0.023086 -0.044476 0.018493 7.17398 0.21715 10.62655 0.015864 0.006473 -0.005013 5.96872 10.87611 13.58117 -0.028504 -0.020186 -0.017187 -0.04807 14.42735 12.41189 -0.022898 0.000473 -0.061194 1.06758 8.49061 11.80128 -0.009939 -0.008009 0.000506 6.70939 17.03344 13.83001 -0.007793 -0.009435 0.018379 0.59195 1.16063 21.17369 -0.003552 0.017056 -0.008289 1.25785 8.34623 13.33983 -0.001418 -0.002463 0.013285 6.34531 16.94742 12.30398 0.027719 0.025660 0.041433 0.90780 2.57532 20.57748 -0.013646 -0.037163 0.008638 2.20533 8.21887 9.06100 0.007685 0.014607 0.010829 2.90611 7.18190 8.10317 -0.022401 -0.000716 -0.002898 0.60052 24.33904 11.60109 -0.010779 -0.037322 -0.032163 5.79343 14.24536 13.78109 -0.016331 -0.016969 -0.021496 0.28376 24.44118 13.12712 -0.009834 -0.020008 0.003769 6.28986 12.75191 13.76356 -0.038413 0.038994 -0.036266 5.03632 19.18152 18.43710 0.000002 -0.013235 0.000827 -0.04612 21.54336 19.71563 -0.008200 -0.019081 0.027223 4.75262 20.74908 18.49777 0.013434 0.006857 0.013712 0.19673 19.91686 19.95309 0.008564 0.027718 -0.018657 5.94863 19.86453 11.26247 0.019862 0.018872 0.007488 1.85445 5.46191 14.10395 -0.009251 0.000200 -0.015770 6.03375 13.17537 20.48299 0.021259 0.004644 0.011144 0.60009 14.95222 17.73356 0.011968 0.003831 0.028373 6.66531 21.15295 11.85188 -0.007684 0.012330 -0.014339 1.06701 4.16441 13.64374 -0.009085 -0.026875 0.008678 6.52240 14.66482 20.93587 -0.003914 0.016973 -0.003953 -0.20784 14.32038 16.51657 -0.007444 -0.023524 0.004154 1.59125 20.52142 16.53634 -0.016675 0.008443 0.013132 6.10182 4.88872 8.85452 -0.075188 0.088297 0.048633 1.49952 18.28052 19.70210 0.026479 -0.032280 -0.042415 4.80400 10.40084 18.27674 0.026548 -0.031677 -0.001979 0.47274 20.87931 17.57302 0.042086 0.017353 0.005378 7.51823 4.56576 8.30951 -0.064107 -0.033836 0.012596 0.33025 18.07094 20.67838 -0.011631 -0.036037 0.008022 6.26899 9.90070 18.46625 -0.006608 -0.012123 0.026845 6.43280 23.41733 13.39697 0.028834 -0.002640 -0.023884 0.16428 2.42093 11.24573 0.023086 -0.044476 0.018493 -0.51094 11.62136 15.38236 0.050475 -0.011974 -0.021023 4.91416 23.60906 13.58117 -0.028504 -0.020186 -0.017187 1.00649 1.69440 12.41189 -0.022898 0.000473 -0.061194 0.63172 12.64301 15.02235 -0.004857 -0.074904 0.005830 0.01302 21.22357 11.80128 -0.009939 -0.008009 0.000506 7.76395 4.30048 13.83001 -0.007793 -0.009435 0.018379 -0.46261 13.89358 21.17369 -0.003552 0.017056 -0.008289 6.56378 14.58208 16.76705 0.003045 0.021234 -0.004671 0.20329 21.07918 13.33983 -0.001418 -0.002463 0.013285 7.39987 4.21446 12.30398 0.027719 0.025660 0.041433 -0.14676 15.30828 20.57748 -0.013646 -0.037163 0.008638 6.19521 13.06834 16.99195 -0.017290 -0.039302 -0.001151 1.15077 20.95182 9.06100 0.007685 0.014607 0.010829 5.05330 17.49384 16.88318 0.014856 -0.003856 0.001314 1.85155 19.91485 8.10317 -0.022401 -0.000716 -0.002898 3.61281 18.00637 17.26136 -0.021067 -0.003127 0.001469 6.84798 1.51240 13.78109 -0.016331 -0.016969 -0.021496 7.34442 0.01895 13.76356 -0.038413 0.038994 -0.036266 6.09088 6.44857 18.43710 0.000002 -0.013235 0.000827 1.00844 8.81040 19.71563 -0.008200 -0.019081 0.027223 5.80718 8.01612 18.49777 0.013434 0.006857 0.013712 1.25129 7.18391 19.95309 0.008564 0.027718 -0.018657 1.65465 2.21927 17.73356 0.011968 0.003831 0.028373 0.84672 1.58742 16.51657 -0.007444 -0.023524 0.004154 3.74944 23.13379 18.27674 0.026548 -0.031677 -0.001979 5.21443 22.63366 18.46625 -0.006608 -0.012123 0.026845 -1.56550 24.35432 15.38236 0.050475 -0.011974 -0.021023 -0.42284 25.37597 15.02235 -0.004857 -0.074904 0.005830 7.61834 1.84912 16.76705 0.003045 0.021234 -0.004671 7.24977 0.33539 16.99195 -0.017290 -0.039302 -0.001151 6.10785 4.76088 16.88318 0.014856 -0.003856 0.001314 4.66737 5.27342 17.26136 -0.021067 -0.003127 0.001469 8.90429 7.92062 9.18757 -0.000028 -0.014082 0.006798 4.73648 9.90389 10.31810 0.003999 -0.002075 -0.000371 5.82271 6.65243 14.08685 -0.005606 0.002494 0.007241 1.92530 18.97266 11.23006 -0.007476 0.004413 0.007848 5.74262 2.56091 18.90453 -0.001302 -0.001915 -0.000273 7.84973 20.65358 9.18757 -0.000028 -0.014082 0.006798 -0.80569 17.45008 16.65580 -0.005966 0.008807 0.014939 3.68192 22.63685 10.31810 0.003999 -0.002075 -0.000371 2.79501 15.68503 15.32215 0.004756 -0.010716 0.000488 4.76815 19.38539 14.08685 -0.005606 0.002494 0.007241 2.97986 6.23971 11.23006 -0.007476 0.004413 0.007848 4.68806 15.29386 18.90453 -0.001302 -0.001915 -0.000273 1.80464 12.69082 18.98257 0.010192 0.003040 0.000146 0.24887 4.71713 16.65580 -0.005966 0.008807 0.014939 3.84957 2.95207 15.32215 0.004756 -0.010716 0.000488 0.75008 25.42378 18.98257 0.010192 0.003040 0.000146 1.61620 9.75543 10.34579 -0.004794 -0.007180 -0.000522 7.71629 10.32029 11.24319 0.000833 -0.004074 -0.000034 3.09652 6.00088 15.61723 0.009449 -0.009443 -0.001532 4.68705 19.64753 9.66100 0.004787 0.013317 -0.006351 2.82980 3.61286 18.35145 -0.018483 0.000704 0.004872 0.56165 22.48838 10.34579 -0.004794 -0.007180 -0.000522 5.96409 16.16486 15.51884 0.005124 0.001355 -0.004070 6.66173 23.05324 11.24319 0.000833 -0.004074 -0.000034 -0.16585 14.91555 14.50564 0.005245 -0.008783 -0.006777 2.04197 18.73384 15.61723 0.009449 -0.009443 -0.001532 5.74161 6.91458 9.66100 0.004787 0.013317 -0.006351 1.77524 16.34582 18.35145 -0.018483 0.000704 0.004872 4.53078 12.02004 19.97397 0.008902 0.004433 0.002120 7.01865 3.43190 15.51884 0.005124 0.001355 -0.004070 0.88871 2.18259 14.50564 0.005245 -0.008783 -0.006777 3.47622 24.75299 19.97397 0.008902 0.004433 0.002120 ----------------------------------------------------------------------------------- total drift: -0.018811 0.017955 0.000686 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7510801723 eV energy without entropy= -1371.7510801723 energy(sigma->0) = -1371.75108017 d Force =-0.2118960E-02[-0.628E-02, 0.204E-02] d Energy =-0.1958757E-02-0.160E-03 d Force = 0.6041381E+02[ 0.606E+02, 0.602E+02] d Ewald = 0.6041387E+02-0.616E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1264322E-01 (-0.5429226E+00) number of electron 1120.0000041 magnetization augmentation part 70.0656295 magnetization free energy = -0.135091773753E+04 energy without entropy= -0.135091773753E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1126028E-01 (-0.1234565E-01) number of electron 1120.0000041 magnetization augmentation part 70.0650316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9243 0.9243 free energy = -0.135092899780E+04 energy without entropy= -0.135092899780E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5035385E-03 (-0.2697616E-03) number of electron 1120.0000041 magnetization augmentation part 70.0645071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 1.0699 1.5666 free energy = -0.135092849426E+04 energy without entropy= -0.135092849426E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1005438E-03 (-0.1949123E-03) number of electron 1120.0000041 magnetization augmentation part 70.0648577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 1.9053 0.9587 0.9587 free energy = -0.135092839372E+04 energy without entropy= -0.135092839372E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.5835507E-05 (-0.3195390E-04) number of electron 1120.0000041 magnetization augmentation part 70.0647657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 2.3693 1.0428 1.0428 0.8357 free energy = -0.135092838788E+04 energy without entropy= -0.135092838788E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1136519E-04 (-0.1018645E-04) number of electron 1120.0000041 magnetization augmentation part 70.0647246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3026 2.4294 1.0584 1.0584 0.9833 0.9833 free energy = -0.135092839925E+04 energy without entropy= -0.135092839925E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7687486E-06 (-0.5331949E-06) number of electron 1120.0000041 magnetization augmentation part 70.0647246 magnetization free energy = -0.135092840002E+04 energy without entropy= -0.135092840002E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3972 2 -42.7723 3 -43.3972 4 -42.7916 5 -42.9214 6 -42.9678 7 -42.7370 8 -42.7723 9 -42.6127 10 -42.7916 11 -42.9214 12 -42.9996 13 -42.9678 14 -42.7370 15 -42.6127 16 -42.9996 17 -98.0687 18 -98.8328 19 -98.7519 20 -98.1257 21 -98.0687 22 -98.5974 23 -98.8306 24 -98.8328 25 -98.7519 26 -98.1257 27 -98.9090 28 -98.5974 29 -98.8306 30 -98.5518 31 -98.9090 32 -98.5518 33 -77.6830 34 -77.8736 35 -77.8911 36 -77.2172 37 -78.8750 38 -77.6830 39 -78.1489 40 -78.4942 41 -78.3209 42 -78.4913 43 -77.6506 44 -78.3588 45 -78.3958 46 -77.4481 47 -78.4608 48 -78.0679 49 -77.9696 50 -77.8736 51 -78.3384 52 -78.4219 53 -77.8911 54 -78.2712 55 -78.5876 56 -78.3849 57 -78.3315 58 -77.8000 59 -77.2172 60 -77.9154 61 -78.1507 62 -78.5933 63 -78.6351 64 -78.8933 65 -78.6136 66 -78.5868 67 -78.4622 68 -78.0679 69 -78.8750 70 -78.8409 71 -79.1900 72 -78.6057 73 -78.7082 74 -78.8944 75 -78.1531 76 -78.1489 77 -78.4942 78 -78.1480 79 -78.3209 80 -78.4913 81 -77.6506 82 -78.4915 83 -78.3588 84 -78.3958 85 -77.4481 86 -78.4409 87 -78.4608 88 -78.0679 89 -77.9696 90 -78.5456 91 -78.3384 92 -78.4219 93 -78.1593 94 -78.2712 95 -78.5876 96 -78.2798 97 -78.3849 98 -78.3315 99 -77.8000 100 -78.3916 101 -77.9154 102 -78.1507 103 -77.8877 104 -78.5933 105 -78.8430 106 -78.4781 107 -78.6732 108 -78.6351 109 -78.8933 110 -78.6136 111 -78.7431 112 -78.5868 113 -78.4622 114 -78.0679 115 -78.9340 116 -78.8409 117 -79.1900 118 -79.1727 119 -78.6057 120 -78.7082 121 -78.8944 122 -78.6801 123 -78.1531 124 -78.6684 125 -78.1480 126 -78.4915 127 -78.4409 128 -78.5456 129 -78.1593 130 -78.2798 131 -78.3916 132 -77.8877 133 -78.8430 134 -78.4781 135 -78.6732 136 -78.7431 137 -78.9340 138 -79.1727 139 -78.6801 140 -78.6684 141 -42.6117 142 -42.1975 143 -41.8831 144 -42.2856 145 -41.9046 146 -42.1226 147 -41.4208 148 -41.6465 149 -42.4107 150 -42.3998 151 -41.8474 152 -41.9240 153 -41.8030 154 -42.3560 155 -41.8154 156 -41.2338 157 -42.6117 158 -42.1238 159 -42.3997 160 -42.1975 161 -42.1256 162 -42.4602 163 -41.6569 164 -42.1565 165 -42.8652 166 -42.1411 167 -42.1209 168 -41.8023 169 -41.6440 170 -42.2591 171 -41.8831 172 -42.6123 173 -42.2856 174 -42.2803 175 -41.4979 176 -42.8272 177 -42.1560 178 -40.9089 179 -41.9046 180 -42.1226 181 -41.4208 182 -41.8034 183 -41.6465 184 -42.4107 185 -42.3998 186 -42.3231 187 -41.8474 188 -41.9240 189 -41.8030 190 -42.1744 191 -42.3560 192 -41.8154 193 -41.2338 194 -42.3411 195 -42.1238 196 -42.3997 197 -42.6155 198 -42.1256 199 -42.4602 200 -42.7640 201 -41.6569 202 -42.1565 203 -42.8652 204 -42.1958 205 -42.1411 206 -42.1209 207 -41.8023 208 -41.9809 209 -41.6440 210 -42.2257 211 -42.2591 212 -42.2560 213 -42.6123 214 -42.2803 215 -41.4979 216 -42.8272 217 -42.1560 218 -40.9089 219 -41.8034 220 -42.3231 221 -42.1744 222 -42.3411 223 -42.6155 224 -42.7640 225 -42.1958 226 -41.9809 227 -42.2257 228 -42.2560 229 -39.2874 230 -38.5930 231 -38.8043 232 -38.6880 233 -38.7791 234 -39.2874 235 -39.0809 236 -38.5930 237 -38.8007 238 -38.8043 239 -38.6880 240 -38.7791 241 -38.7823 242 -39.0809 243 -38.8007 244 -38.7823 245 -96.5797 246 -96.3935 247 -97.0426 248 -96.7328 249 -96.6991 250 -96.5797 251 -97.4114 252 -96.3935 253 -97.3021 254 -97.0426 255 -96.7328 256 -96.6991 257 -96.1509 258 -97.4114 259 -97.3021 260 -96.1509 E-fermi : -3.4043 XC(G=0): -4.1995 alpha+bet : -3.4415 Fermi energy: -3.4042500299 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9905 2.00000 2 -31.9905 2.00000 3 -31.7990 2.00000 4 -31.7990 2.00000 5 -31.5365 2.00000 6 -31.5365 2.00000 7 -31.5324 2.00000 8 -31.5324 2.00000 9 -31.5167 2.00000 10 -31.5167 2.00000 11 -31.5048 2.00000 12 -31.5048 2.00000 13 -31.4113 2.00000 14 -31.4113 2.00000 15 -31.3146 2.00000 16 -31.3146 2.00000 17 -27.3055 2.00000 18 -27.3055 2.00000 19 -27.2608 2.00000 20 -27.2608 2.00000 21 -27.2192 2.00000 22 -27.2192 2.00000 23 -27.0939 2.00000 24 -27.0939 2.00000 25 -26.9927 2.00000 26 -26.9927 2.00000 27 -26.9266 2.00000 28 -26.9266 2.00000 29 -26.4911 2.00000 30 -26.4911 2.00000 31 -26.4059 2.00000 32 -26.4059 2.00000 33 -23.8448 2.00000 34 -23.8447 2.00000 35 -23.8214 2.00000 36 -23.8213 2.00000 37 -23.7153 2.00000 38 -23.7153 2.00000 39 -23.6906 2.00000 40 -23.6900 2.00000 41 -23.6178 2.00000 42 -23.6170 2.00000 43 -23.5547 2.00000 44 -23.5543 2.00000 45 -23.4926 2.00000 46 -23.4921 2.00000 47 -23.4402 2.00000 48 -23.4381 2.00000 49 -23.4353 2.00000 50 -23.4337 2.00000 51 -23.4315 2.00000 52 -23.4284 2.00000 53 -23.3926 2.00000 54 -23.3898 2.00000 55 -23.3506 2.00000 56 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2.64721 7.79078 16.53550 -0.009198 0.003680 0.008439 5.04790 17.62061 8.85676 -0.026050 0.029120 0.017485 2.55284 5.54629 19.70247 0.013759 -0.019570 -0.028329 1.51882 8.14139 17.56096 0.023262 0.010630 0.020995 6.46547 17.29813 8.31185 -0.019493 -0.011176 0.001314 1.38351 5.33664 20.67932 -0.008572 -0.023762 0.000567 8.72706 0.51836 10.66986 -0.022234 0.021016 -0.011847 7.48963 10.68754 13.39823 0.007361 0.004218 -0.004053 -0.88756 15.14652 11.24642 -0.004344 -0.014068 0.007755 7.17370 0.21640 10.62987 0.004242 -0.003203 -0.002885 5.96915 10.87513 13.57890 -0.007843 -0.015991 -0.001560 -0.04315 14.41906 12.40732 -0.018525 -0.002291 -0.029020 1.06647 8.49280 11.80087 -0.005288 0.002668 -0.005725 6.70809 17.03714 13.83086 -0.002803 -0.001250 0.001264 0.58941 1.15993 21.17250 -0.008525 -0.001031 0.002104 1.25784 8.34788 13.33987 0.000877 0.002552 0.009640 6.34653 16.94954 12.30492 0.009838 0.008751 0.015073 0.90538 2.57322 20.57888 -0.009893 -0.006991 0.001631 2.20854 8.21925 9.06405 0.004580 0.007667 0.007432 2.91434 7.18127 8.11137 -0.015167 -0.002462 -0.011001 0.60049 24.33881 11.60228 -0.002694 -0.014904 -0.010735 5.79348 14.24748 13.77663 -0.012022 -0.012667 -0.013042 0.28339 24.44269 13.12768 -0.004827 -0.011070 0.004127 6.28720 12.75288 13.76641 -0.012500 0.016516 -0.015358 5.03584 19.18178 18.43631 -0.003547 -0.009648 0.001446 -0.04394 21.54269 19.70751 -0.006958 -0.008599 0.024440 4.75227 20.74974 18.49824 0.008134 0.006353 0.010701 0.19593 19.91856 19.95524 0.005197 0.013585 -0.020752 5.95023 19.86672 11.26258 0.015730 0.010425 0.005499 1.85464 5.46158 14.10461 -0.004860 0.003804 -0.010136 6.03243 13.17430 20.48215 0.012872 0.001673 0.010973 0.59883 14.95218 17.73373 0.009002 0.003572 0.013841 6.66577 21.15546 11.85028 -0.003205 0.003576 -0.007796 1.06647 4.16467 13.64336 -0.005883 -0.005924 0.003394 6.52114 14.66436 20.93456 -0.007045 0.009710 -0.004850 -0.20994 14.31999 16.51523 -0.001535 -0.013891 -0.000635 1.59265 20.52374 16.53550 -0.009198 0.003680 0.008439 6.10245 4.88766 8.85676 -0.026050 0.029120 0.017485 1.49828 18.27924 19.70247 0.013759 -0.019570 -0.028329 4.80466 10.40103 18.27844 0.005316 -0.019322 0.001443 0.46426 20.87434 17.56096 0.023262 0.010630 0.020995 7.52002 4.56518 8.31185 -0.019493 -0.011176 0.001314 0.32895 18.06959 20.67932 -0.008572 -0.023762 0.000567 6.26809 9.90023 18.46634 -0.009012 -0.017664 0.017096 6.43507 23.42050 13.39823 0.007361 0.004218 -0.004053 0.16700 2.41356 11.24642 -0.004344 -0.014068 0.007755 -0.51126 11.62181 15.38261 0.026521 -0.008390 -0.010407 4.91459 23.60808 13.57890 -0.007843 -0.015991 -0.001560 1.01141 1.68611 12.40732 -0.018525 -0.002291 -0.029020 0.63176 12.64321 15.02416 -0.001282 -0.031662 0.005491 0.01192 21.22575 11.80087 -0.005288 0.002668 -0.005725 7.76264 4.30419 13.83086 -0.002803 -0.001250 0.001264 -0.46515 13.89289 21.17250 -0.008525 -0.001031 0.002104 6.56374 14.58266 16.76501 0.001267 0.013571 -0.002837 0.20328 21.08084 13.33987 0.000877 0.002552 0.009640 7.40108 4.21658 12.30492 0.009838 0.008751 0.015073 -0.14918 15.30617 20.57888 -0.009893 -0.006991 0.001631 6.19348 13.06807 16.99008 -0.008260 -0.019008 0.003451 1.15398 20.95220 9.06405 0.004580 0.007667 0.007432 5.05268 17.49533 16.88273 0.004382 -0.000358 0.004893 1.85978 19.91423 8.11137 -0.015167 -0.002462 -0.011001 3.61107 18.00861 17.26006 -0.010603 -0.005690 -0.000483 6.84804 1.51453 13.77663 -0.012022 -0.012667 -0.013042 7.34176 0.01992 13.76641 -0.012500 0.016516 -0.015358 6.09040 6.44883 18.43631 -0.003547 -0.009648 0.001446 1.01062 8.80974 19.70751 -0.006958 -0.008599 0.024440 5.80683 8.01678 18.49824 0.008134 0.006353 0.010701 1.25049 7.18560 19.95524 0.005197 0.013585 -0.020752 1.65339 2.21922 17.73373 0.009002 0.003572 0.013841 0.84462 1.58704 16.51523 -0.001535 -0.013891 -0.000635 3.75010 23.13398 18.27844 0.005316 -0.019322 0.001443 5.21353 22.63318 18.46634 -0.009012 -0.017664 0.017096 -1.56581 24.35477 15.38261 0.026521 -0.008390 -0.010407 -0.42280 25.37616 15.02416 -0.001282 -0.031662 0.005491 7.61830 1.84970 16.76501 0.001267 0.013571 -0.002837 7.24803 0.33511 16.99008 -0.008260 -0.019008 0.003451 6.10724 4.76237 16.88273 0.004382 -0.000358 0.004893 4.66563 5.27565 17.26006 -0.010603 -0.005690 -0.000483 8.90550 7.91794 9.18712 -0.000004 -0.012800 0.004117 4.73615 9.90336 10.31766 0.004317 -0.001238 -0.001425 5.82296 6.65301 14.08743 -0.005207 0.002120 0.005992 1.92568 18.97196 11.23287 -0.007654 0.003345 0.003651 5.74090 2.56140 18.90243 -0.000361 -0.000932 0.001452 7.85095 20.65089 9.18712 -0.000004 -0.012800 0.004117 -0.80684 17.45104 16.65650 -0.004669 0.008251 0.014626 3.68159 22.63631 10.31766 0.004317 -0.001238 -0.001425 2.79413 15.68476 15.32102 0.004354 -0.010039 0.002920 4.76840 19.38596 14.08743 -0.005207 0.002120 0.005992 2.98024 6.23900 11.23287 -0.007654 0.003345 0.003651 4.68634 15.29435 18.90243 -0.000361 -0.000932 0.001452 1.80392 12.69083 18.98272 0.007444 0.002100 0.002081 0.24772 4.71808 16.65650 -0.004669 0.008251 0.014626 3.84869 2.95180 15.32102 0.004354 -0.010039 0.002920 0.74936 25.42379 18.98272 0.007444 0.002100 0.002081 1.61500 9.75703 10.34601 -0.004049 -0.002238 -0.000817 7.71580 10.32291 11.24118 0.000946 -0.007797 0.003800 3.09744 6.00070 15.61760 0.007219 -0.008395 -0.002294 4.68797 19.64774 9.66048 0.003896 0.011060 -0.004346 2.82790 3.61250 18.35078 -0.015687 0.001676 0.006683 0.56044 22.48998 10.34601 -0.004049 -0.002238 -0.000817 5.96385 16.16732 15.51877 0.005349 0.000426 -0.006060 6.66124 23.05586 11.24118 0.000946 -0.007797 0.003800 -0.16553 14.91473 14.50373 0.002871 -0.003657 -0.006623 2.04289 18.73366 15.61760 0.007219 -0.008395 -0.002294 5.74252 6.91478 9.66048 0.003896 0.011060 -0.004346 1.77334 16.34545 18.35078 -0.015687 0.001676 0.006683 4.53025 12.01861 19.97414 0.006280 0.003358 0.000144 7.01841 3.43436 15.51877 0.005349 0.000426 -0.006060 0.88903 2.18177 14.50373 0.002871 -0.003657 -0.006623 3.47569 24.75157 19.97414 0.006280 0.003358 0.000144 ----------------------------------------------------------------------------------- total drift: -0.012710 0.028061 0.016585 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7533665265 eV energy without entropy= -1371.7533665265 energy(sigma->0) = -1371.75336653 d Force = 0.2210320E-02[-0.317E-03, 0.474E-02] d Energy = 0.2286354E-02-0.760E-04 d Force =-0.4562925E+02[-0.455E+02,-0.457E+02] d Ewald =-0.4562928E+02 0.292E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1385400E-02 (-0.7431300E-01) number of electron 1120.0000040 magnetization augmentation part 70.0621680 magnetization free energy = -0.135092978465E+04 energy without entropy= -0.135092978465E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1522074E-02 (-0.1653783E-02) number of electron 1120.0000040 magnetization augmentation part 70.0635355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9150 0.9150 free energy = -0.135093130672E+04 energy without entropy= -0.135093130672E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6500215E-04 (-0.3124721E-04) number of electron 1120.0000040 magnetization augmentation part 70.0627800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 1.0458 1.7999 free energy = -0.135093124172E+04 energy without entropy= -0.135093124172E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5270398E-05 (-0.2573510E-04) number of electron 1120.0000040 magnetization augmentation part 70.0619306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3178 2.0614 0.9460 0.9460 free energy = -0.135093123645E+04 energy without entropy= -0.135093123645E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.9353098E-06 (-0.4363826E-05) number of electron 1120.0000040 magnetization augmentation part 70.0619306 magnetization free energy = -0.135093123739E+04 energy without entropy= -0.135093123739E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3973 2 -42.7720 3 -43.3973 4 -42.7905 5 -42.9197 6 -42.9686 7 -42.7339 8 -42.7720 9 -42.6132 10 -42.7905 11 -42.9197 12 -42.9985 13 -42.9686 14 -42.7339 15 -42.6132 16 -42.9985 17 -98.0679 18 -98.8323 19 -98.7522 20 -98.1282 21 -98.0679 22 -98.5973 23 -98.8301 24 -98.8323 25 -98.7522 26 -98.1282 27 -98.9097 28 -98.5973 29 -98.8301 30 -98.5508 31 -98.9097 32 -98.5508 33 -77.6817 34 -77.8738 35 -77.8899 36 -77.2157 37 -78.8751 38 -77.6817 39 -78.1474 40 -78.4940 41 -78.3187 42 -78.4909 43 -77.6538 44 -78.3578 45 -78.3982 46 -77.4513 47 -78.4619 48 -78.0632 49 -77.9700 50 -77.8738 51 -78.3355 52 -78.4169 53 -77.8899 54 -78.2708 55 -78.5865 56 -78.3824 57 -78.3347 58 -77.8012 59 -77.2157 60 -77.9173 61 -78.1530 62 -78.5902 63 -78.6343 64 -78.8929 65 -78.6160 66 -78.5850 67 -78.4608 68 -78.0681 69 -78.8751 70 -78.8398 71 -79.1886 72 -78.6051 73 -78.7084 74 -78.8945 75 -78.1523 76 -78.1474 77 -78.4940 78 -78.1463 79 -78.3187 80 -78.4909 81 -77.6538 82 -78.4913 83 -78.3578 84 -78.3982 85 -77.4513 86 -78.4404 87 -78.4619 88 -78.0632 89 -77.9700 90 -78.5469 91 -78.3355 92 -78.4169 93 -78.1548 94 -78.2708 95 -78.5865 96 -78.2802 97 -78.3824 98 -78.3347 99 -77.8012 100 -78.3935 101 -77.9173 102 -78.1530 103 -77.8885 104 -78.5902 105 -78.8418 106 -78.4800 107 -78.6772 108 -78.6343 109 -78.8929 110 -78.6160 111 -78.7440 112 -78.5850 113 -78.4608 114 -78.0681 115 -78.9345 116 -78.8398 117 -79.1886 118 -79.1721 119 -78.6051 120 -78.7084 121 -78.8945 122 -78.6803 123 -78.1523 124 -78.6701 125 -78.1463 126 -78.4913 127 -78.4404 128 -78.5469 129 -78.1548 130 -78.2802 131 -78.3935 132 -77.8885 133 -78.8418 134 -78.4800 135 -78.6772 136 -78.7440 137 -78.9345 138 -79.1721 139 -78.6803 140 -78.6701 141 -42.6114 142 -42.1984 143 -41.8789 144 -42.2814 145 -41.9081 146 -42.1235 147 -41.4235 148 -41.6447 149 -42.4104 150 -42.3999 151 -41.8454 152 -41.9193 153 -41.7954 154 -42.3545 155 -41.8176 156 -41.2322 157 -42.6114 158 -42.1227 159 -42.3928 160 -42.1984 161 -42.1273 162 -42.4600 163 -41.6554 164 -42.1565 165 -42.8613 166 -42.1382 167 -42.1212 168 -41.8011 169 -41.6408 170 -42.2593 171 -41.8789 172 -42.6139 173 -42.2814 174 -42.2823 175 -41.4990 176 -42.8326 177 -42.1573 178 -40.9096 179 -41.9081 180 -42.1235 181 -41.4235 182 -41.8031 183 -41.6447 184 -42.4104 185 -42.3999 186 -42.3228 187 -41.8454 188 -41.9193 189 -41.7954 190 -42.1767 191 -42.3545 192 -41.8176 193 -41.2322 194 -42.3423 195 -42.1227 196 -42.3928 197 -42.6190 198 -42.1273 199 -42.4600 200 -42.7661 201 -41.6554 202 -42.1565 203 -42.8613 204 -42.1951 205 -42.1382 206 -42.1212 207 -41.8011 208 -41.9823 209 -41.6408 210 -42.2281 211 -42.2593 212 -42.2562 213 -42.6139 214 -42.2823 215 -41.4990 216 -42.8326 217 -42.1573 218 -40.9096 219 -41.8031 220 -42.3228 221 -42.1767 222 -42.3423 223 -42.6190 224 -42.7661 225 -42.1951 226 -41.9823 227 -42.2281 228 -42.2562 229 -39.2863 230 -38.5926 231 -38.8044 232 -38.6883 233 -38.7805 234 -39.2863 235 -39.0809 236 -38.5926 237 -38.8004 238 -38.8044 239 -38.6883 240 -38.7805 241 -38.7829 242 -39.0809 243 -38.8004 244 -38.7829 245 -96.5800 246 -96.3938 247 -97.0426 248 -96.7317 249 -96.7008 250 -96.5800 251 -97.4113 252 -96.3938 253 -97.3026 254 -97.0426 255 -96.7317 256 -96.7008 257 -96.1513 258 -97.4113 259 -97.3026 260 -96.1513 E-fermi : -3.4010 XC(G=0): -4.1924 alpha+bet : -3.4415 Fermi energy: -3.4010385199 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9893 2.00000 2 -31.9893 2.00000 3 -31.7991 2.00000 4 -31.7991 2.00000 5 -31.5363 2.00000 6 -31.5363 2.00000 7 -31.5325 2.00000 8 -31.5325 2.00000 9 -31.5175 2.00000 10 -31.5175 2.00000 11 -31.5061 2.00000 12 -31.5061 2.00000 13 -31.4116 2.00000 14 -31.4116 2.00000 15 -31.3142 2.00000 16 -31.3142 2.00000 17 -27.3052 2.00000 18 -27.3052 2.00000 19 -27.2584 2.00000 20 -27.2583 2.00000 21 -27.2168 2.00000 22 -27.2168 2.00000 23 -27.0929 2.00000 24 -27.0929 2.00000 25 -26.9900 2.00000 26 -26.9900 2.00000 27 -26.9239 2.00000 28 -26.9239 2.00000 29 -26.4901 2.00000 30 -26.4901 2.00000 31 -26.4038 2.00000 32 -26.4038 2.00000 33 -23.8461 2.00000 34 -23.8460 2.00000 35 -23.8191 2.00000 36 -23.8190 2.00000 37 -23.7160 2.00000 38 -23.7159 2.00000 39 -23.6912 2.00000 40 -23.6906 2.00000 41 -23.6158 2.00000 42 -23.6150 2.00000 43 -23.5546 2.00000 44 -23.5542 2.00000 45 -23.4927 2.00000 46 -23.4922 2.00000 47 -23.4411 2.00000 48 -23.4386 2.00000 49 -23.4360 2.00000 50 -23.4334 2.00000 51 -23.4315 2.00000 52 -23.4289 2.00000 53 -23.3934 2.00000 54 -23.3905 2.00000 55 -23.3510 2.00000 56 -23.3509 2.00000 57 -23.3271 2.00000 58 -23.3270 2.00000 59 -23.2722 2.00000 60 -23.2721 2.00000 61 -23.2532 2.00000 62 -23.2521 2.00000 63 -23.2354 2.00000 64 -23.2348 2.00000 65 -23.2320 2.00000 66 -23.2312 2.00000 67 -23.1656 2.00000 68 -23.1646 2.00000 69 -23.1629 2.00000 70 -23.1621 2.00000 71 -23.0759 2.00000 72 -23.0759 2.00000 73 -23.0615 2.00000 74 -23.0614 2.00000 75 -23.0472 2.00000 76 -23.0465 2.00000 77 -23.0410 2.00000 78 -23.0409 2.00000 79 -23.0336 2.00000 80 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0.021070 -0.012956 6.11929 12.94958 10.62867 0.003884 -0.002725 -0.002227 1.65503 11.60577 11.60174 -0.001488 -0.009594 -0.002024 1.33802 11.70908 13.12753 -0.001190 -0.007577 -0.002207 7.00440 7.13311 11.26260 0.006093 0.007348 -0.005530 0.79996 18.19469 14.10426 -0.002467 0.004426 -0.007747 7.08759 0.44174 20.48256 0.012999 -0.000622 0.010031 7.72013 8.42167 11.85076 -0.005199 -0.002208 -0.009006 0.01204 16.89747 13.64353 -0.005174 -0.005389 0.003713 7.57607 1.93167 20.93496 -0.002526 0.003577 -0.008407 2.64661 7.79001 16.53589 -0.010868 0.004643 0.009706 5.04739 17.62131 8.85616 -0.019717 0.021007 0.014480 2.55342 5.54652 19.70203 0.000534 -0.006082 -0.007226 1.52205 8.14325 17.56542 0.023932 0.010231 0.020946 6.46462 17.29821 8.31104 -0.005954 -0.004663 -0.001345 1.38387 5.33685 20.67899 -0.004565 -0.019750 0.001362 8.72655 0.52117 10.67111 -0.022219 0.021070 -0.012956 7.48891 10.68648 13.39774 0.010380 0.003742 -0.006804 -0.88856 15.14894 11.24626 0.006280 -0.025047 0.011621 7.17384 0.21662 10.62867 0.003884 -0.002725 -0.002227 5.96891 10.87530 13.57968 -0.015643 -0.016560 -0.007980 -0.04507 14.42194 12.40861 -0.017080 -0.003897 -0.020801 1.06681 8.49206 11.80095 -0.006825 -0.001601 -0.002558 6.70851 17.03583 13.83058 -0.002780 -0.001029 0.001369 0.59021 1.16017 21.17294 -0.000444 0.010179 -0.011969 1.25785 8.34733 13.33996 -0.003047 -0.003206 0.004133 6.34621 16.94889 12.30475 0.008713 0.006664 0.012749 0.90612 2.57388 20.57841 -0.009675 -0.013361 0.004455 2.20746 8.21920 9.06306 0.005009 -0.000912 0.004388 2.91128 7.18146 8.10837 -0.013248 -0.002519 -0.011436 0.60047 24.33873 11.60174 -0.001488 -0.009594 -0.002024 5.79333 14.24660 13.77805 -0.010726 -0.001987 -0.007519 0.28346 24.44204 13.12753 -0.001190 -0.007577 -0.002207 6.28800 12.75272 13.76524 -0.006954 0.010136 -0.009823 5.03597 19.18159 18.43660 -0.001659 -0.009022 0.001058 -0.04478 21.54283 19.71062 -0.002471 -0.001227 0.025827 4.75248 20.74957 18.49819 0.009326 0.005731 0.010751 0.19627 19.91811 19.95426 0.007013 0.015576 -0.017670 5.94984 19.86607 11.26260 0.006093 0.007348 -0.005530 1.85452 5.46174 14.10426 -0.002467 0.004426 -0.007747 6.03303 13.17469 20.48256 0.012999 -0.000622 0.010031 0.59937 14.95223 17.73382 0.006045 -0.000113 0.016669 6.66557 21.15462 11.85076 -0.005199 -0.002208 -0.009006 1.06660 4.16452 13.64353 -0.005174 -0.005389 0.003713 6.52151 14.66463 20.93496 -0.002526 0.003577 -0.008407 -0.20922 14.31997 16.51569 -0.003511 -0.016553 0.001825 1.59205 20.52296 16.53589 -0.010868 0.004643 0.009706 6.10195 4.88835 8.85616 -0.019717 0.021007 0.014480 1.49886 18.27947 19.70203 0.000534 -0.006082 -0.007226 4.80449 10.40075 18.27786 0.005810 -0.016665 0.003317 0.46749 20.87620 17.56542 0.023932 0.010231 0.020946 7.51918 4.56526 8.31104 -0.005954 -0.004663 -0.001345 0.32931 18.06980 20.67899 -0.004565 -0.019750 0.001362 6.26830 9.90020 18.46649 -0.009024 -0.014625 0.018685 6.43436 23.41943 13.39774 0.010380 0.003742 -0.006804 0.16600 2.41599 11.24626 0.006280 -0.025047 0.011621 -0.51086 11.62156 15.38241 0.012951 -0.008770 -0.005850 4.91435 23.60825 13.57968 -0.015643 -0.016560 -0.007980 1.00948 1.68899 12.40861 -0.017080 -0.003897 -0.020801 0.63173 12.64279 15.02359 0.001569 -0.022448 0.005910 0.01225 21.22502 11.80095 -0.006825 -0.001601 -0.002558 7.76307 4.30288 13.83058 -0.002780 -0.001029 0.001369 -0.46435 13.89312 21.17294 -0.000444 0.010179 -0.011969 6.56377 14.58260 16.76569 0.002341 0.011730 -0.001498 0.20329 21.08029 13.33996 -0.003047 -0.003206 0.004133 7.40077 4.21593 12.30475 0.008713 0.006664 0.012749 -0.14844 15.30683 20.57841 -0.009675 -0.013361 0.004455 6.19399 13.06796 16.99077 -0.008021 -0.019713 0.003289 1.15290 20.95215 9.06306 0.005009 -0.000912 0.004388 5.05295 17.49480 16.88294 0.009526 -0.002153 0.001761 1.85673 19.91442 8.10837 -0.013248 -0.002519 -0.011436 3.61156 18.00776 17.26051 -0.005030 -0.005826 0.003661 6.84789 1.51364 13.77805 -0.010726 -0.001987 -0.007519 7.34255 0.01976 13.76524 -0.006954 0.010136 -0.009823 6.09053 6.44863 18.43660 -0.001659 -0.009022 0.001058 1.00978 8.80988 19.71062 -0.002471 -0.001227 0.025827 5.80704 8.01662 18.49819 0.009326 0.005731 0.010751 1.25082 7.18516 19.95426 0.007013 0.015576 -0.017670 1.65393 2.21928 17.73382 0.006045 -0.000113 0.016669 0.84534 1.58702 16.51569 -0.003511 -0.016553 0.001825 3.74993 23.13371 18.27786 0.005810 -0.016665 0.003317 5.21374 22.63316 18.46649 -0.009024 -0.014625 0.018685 -1.56541 24.35452 15.38241 0.012951 -0.008770 -0.005850 -0.42283 25.37575 15.02359 0.001569 -0.022448 0.005910 7.61833 1.84965 16.76569 0.002341 0.011730 -0.001498 7.24855 0.33500 16.99077 -0.008021 -0.019713 0.003289 6.10751 4.76184 16.88294 0.009526 -0.002153 0.001761 4.66612 5.27481 17.26051 -0.005030 -0.005826 0.003661 8.90508 7.91874 9.18732 -0.000057 -0.013657 0.003916 4.73631 9.90353 10.31780 0.004245 -0.000650 -0.001733 5.82282 6.65283 14.08730 -0.004532 0.002402 0.006722 1.92546 18.97224 11.23192 -0.008190 0.003570 0.003619 5.74150 2.56121 18.90318 -0.001385 -0.001837 0.000582 7.85052 20.65169 9.18732 -0.000057 -0.013657 0.003916 -0.80649 17.45079 16.65641 -0.004789 0.007954 0.014611 3.68176 22.63649 10.31780 0.004245 -0.000650 -0.001733 2.79449 15.68474 15.32145 0.004145 -0.010411 0.001452 4.76826 19.38578 14.08730 -0.004532 0.002402 0.006722 2.98002 6.23929 11.23192 -0.008190 0.003570 0.003619 4.68694 15.29417 18.90318 -0.001385 -0.001837 0.000582 1.80425 12.69085 18.98269 0.008092 0.001649 0.000967 0.24807 4.71784 16.65641 -0.004789 0.007954 0.014611 3.84904 2.95179 15.32145 0.004145 -0.010411 0.001452 0.74969 25.42381 18.98269 0.008092 0.001649 0.000967 1.61538 9.75644 10.34592 -0.004824 -0.004012 -0.000373 7.71598 10.32190 11.24193 0.001394 -0.007127 0.003403 3.09720 6.00067 15.61744 0.008608 -0.008369 -0.001188 4.68769 19.64779 9.66061 0.002884 0.010732 -0.005903 2.82839 3.61264 18.35109 -0.015061 0.001027 0.005928 0.56082 22.48940 10.34592 -0.004824 -0.004012 -0.000373 5.96399 16.16646 15.51873 0.005125 0.002290 -0.004873 6.66142 23.05486 11.24193 0.001394 -0.007127 0.003403 -0.16561 14.91498 14.50432 0.003371 -0.004015 -0.005712 2.04264 18.73363 15.61744 0.008608 -0.008369 -0.001188 5.74225 6.91483 9.66061 0.002884 0.010732 -0.005903 1.77383 16.34560 18.35109 -0.015061 0.001027 0.005928 4.53051 12.01915 19.97408 0.007843 0.005514 0.001261 7.01855 3.43350 15.51873 0.005125 0.002290 -0.004873 0.88895 2.18202 14.50432 0.003371 -0.004015 -0.005712 3.47595 24.75210 19.97408 0.007843 0.005514 0.001261 ----------------------------------------------------------------------------------- total drift: -0.039795 0.028980 0.013185 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7550456552 eV energy without entropy= -1371.7550456552 energy(sigma->0) = -1371.75504566 d Force = 0.1697529E-02[ 0.143E-02, 0.196E-02] d Energy = 0.1679129E-02 0.184E-04 d Force = 0.1851558E+02[ 0.185E+02, 0.185E+02] d Ewald = 0.1851558E+02-0.651E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001679 1 .order -0.001698 -0.001964 -0.001431 (g-gl).g = 0.891E-02 g.g = 0.816E-02 gl.gl = 0.106E-01 g(Force) = 0.816E-02 g(Stress)= 0.000E+00 ortho = 0.585E-03 gamma = 0.83851 trial = 0.22695 opt step = 0.83551 (harmonic = 0.83551) maximal distance =0.01641960 next E = -1371.756982 (d E = -0.00362) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5507163E-02 (-0.5351956E+00) number of electron 1120.0000036 magnetization augmentation part 70.0554428 magnetization free energy = -0.135092572929E+04 energy without entropy= -0.135092572929E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1104264E-01 (-0.1197225E-01) number of electron 1120.0000036 magnetization augmentation part 70.0596530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9138 0.9138 free energy = -0.135093677193E+04 energy without entropy= -0.135093677193E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4774975E-03 (-0.2328869E-03) number of electron 1120.0000036 magnetization augmentation part 70.0572015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4260 1.0441 1.8079 free energy = -0.135093629443E+04 energy without entropy= -0.135093629443E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1024358E-03 (-0.1929466E-03) number of electron 1120.0000036 magnetization augmentation part 70.0547524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3079 2.0639 0.9299 0.9299 free energy = -0.135093619200E+04 energy without entropy= -0.135093619200E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.6915623E-05 (-0.3494510E-04) number of electron 1120.0000036 magnetization augmentation part 70.0554775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 2.4638 0.8526 1.0328 1.0328 free energy = -0.135093618508E+04 energy without entropy= -0.135093618508E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.6533213E-05 (-0.1268698E-04) number of electron 1120.0000036 magnetization augmentation part 70.0557895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2960 2.4969 0.9577 0.9577 1.0338 1.0338 free energy = -0.135093619161E+04 energy without entropy= -0.135093619161E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1135544E-05 (-0.7248633E-06) number of electron 1120.0000036 magnetization augmentation part 70.0557895 magnetization free energy = -0.135093619275E+04 energy without entropy= -0.135093619275E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3955 2 -42.7683 3 -43.3955 4 -42.7850 5 -42.9143 6 -42.9728 7 -42.7219 8 -42.7683 9 -42.6144 10 -42.7850 11 -42.9143 12 -42.9931 13 -42.9728 14 -42.7219 15 -42.6144 16 -42.9931 17 -98.0643 18 -98.8278 19 -98.7514 20 -98.1351 21 -98.0643 22 -98.5928 23 -98.8257 24 -98.8278 25 -98.7514 26 -98.1351 27 -98.9114 28 -98.5928 29 -98.8257 30 -98.5456 31 -98.9114 32 -98.5456 33 -77.6765 34 -77.8722 35 -77.8868 36 -77.2097 37 -78.8749 38 -77.6765 39 -78.1403 40 -78.4913 41 -78.3092 42 -78.4884 43 -77.6638 44 -78.3523 45 -78.4017 46 -77.4599 47 -78.4623 48 -78.0505 49 -77.9715 50 -77.8722 51 -78.3241 52 -78.4006 53 -77.8868 54 -78.2653 55 -78.5799 56 -78.3742 57 -78.3412 58 -77.8044 59 -77.2097 60 -77.9188 61 -78.1569 62 -78.5780 63 -78.6300 64 -78.8897 65 -78.6227 66 -78.5791 67 -78.4564 68 -78.0722 69 -78.8749 70 -78.8341 71 -79.1812 72 -78.6005 73 -78.7059 74 -78.8952 75 -78.1498 76 -78.1403 77 -78.4913 78 -78.1389 79 -78.3092 80 -78.4884 81 -77.6638 82 -78.4895 83 -78.3523 84 -78.4017 85 -77.4599 86 -78.4390 87 -78.4623 88 -78.0505 89 -77.9715 90 -78.5505 91 -78.3241 92 -78.4006 93 -78.1405 94 -78.2653 95 -78.5799 96 -78.2796 97 -78.3742 98 -78.3412 99 -77.8044 100 -78.3986 101 -77.9188 102 -78.1569 103 -77.8875 104 -78.5780 105 -78.8355 106 -78.4852 107 -78.6899 108 -78.6300 109 -78.8897 110 -78.6227 111 -78.7456 112 -78.5791 113 -78.4564 114 -78.0722 115 -78.9346 116 -78.8341 117 -79.1812 118 -79.1678 119 -78.6005 120 -78.7059 121 -78.8952 122 -78.6804 123 -78.1498 124 -78.6741 125 -78.1389 126 -78.4895 127 -78.4390 128 -78.5505 129 -78.1405 130 -78.2796 131 -78.3986 132 -77.8875 133 -78.8355 134 -78.4852 135 -78.6899 136 -78.7456 137 -78.9346 138 -79.1678 139 -78.6804 140 -78.6741 141 -42.6082 142 -42.1991 143 -41.8635 144 -42.2656 145 -41.9150 146 -42.1231 147 -41.4303 148 -41.6359 149 -42.4074 150 -42.4005 151 -41.8375 152 -41.9062 153 -41.7780 154 -42.3464 155 -41.8219 156 -41.2297 157 -42.6082 158 -42.1164 159 -42.3732 160 -42.1991 161 -42.1283 162 -42.4574 163 -41.6478 164 -42.1540 165 -42.8507 166 -42.1266 167 -42.1195 168 -41.7982 169 -41.6305 170 -42.2585 171 -41.8635 172 -42.6151 173 -42.2656 174 -42.2843 175 -41.5031 176 -42.8503 177 -42.1617 178 -40.9158 179 -41.9150 180 -42.1231 181 -41.4303 182 -41.8023 183 -41.6359 184 -42.4074 185 -42.4005 186 -42.3209 187 -41.8375 188 -41.9062 189 -41.7780 190 -42.1821 191 -42.3464 192 -41.8219 193 -41.2297 194 -42.3457 195 -42.1164 196 -42.3732 197 -42.6258 198 -42.1283 199 -42.4574 200 -42.7689 201 -41.6478 202 -42.1540 203 -42.8507 204 -42.1916 205 -42.1266 206 -42.1195 207 -41.7982 208 -41.9844 209 -41.6305 210 -42.2342 211 -42.2585 212 -42.2556 213 -42.6151 214 -42.2843 215 -41.5031 216 -42.8503 217 -42.1617 218 -40.9158 219 -41.8023 220 -42.3209 221 -42.1821 222 -42.3457 223 -42.6258 224 -42.7689 225 -42.1916 226 -41.9844 227 -42.2342 228 -42.2556 229 -39.2807 230 -38.5895 231 -38.8006 232 -38.6868 233 -38.7838 234 -39.2807 235 -39.0791 236 -38.5895 237 -38.7971 238 -38.8006 239 -38.6868 240 -38.7838 241 -38.7847 242 -39.0791 243 -38.7971 244 -38.7847 245 -96.5779 246 -96.3914 247 -97.0400 248 -96.7269 249 -96.7050 250 -96.5779 251 -97.4092 252 -96.3914 253 -97.3016 254 -97.0400 255 -96.7269 256 -96.7050 257 -96.1524 258 -97.4092 259 -97.3016 260 -96.1524 E-fermi : -3.3985 XC(G=0): -4.1907 alpha+bet : -3.4415 Fermi energy: -3.3985366978 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9838 2.00000 2 -31.9838 2.00000 3 -31.7973 2.00000 4 -31.7973 2.00000 5 -31.5331 2.00000 6 -31.5331 2.00000 7 -31.5288 2.00000 8 -31.5288 2.00000 9 -31.5194 2.00000 10 -31.5194 2.00000 11 -31.5090 2.00000 12 -31.5090 2.00000 13 -31.4101 2.00000 14 -31.4101 2.00000 15 -31.3111 2.00000 16 -31.3111 2.00000 17 -27.3040 2.00000 18 -27.3040 2.00000 19 -27.2490 2.00000 20 -27.2489 2.00000 21 -27.2077 2.00000 22 -27.2077 2.00000 23 -27.0890 2.00000 24 -27.0890 2.00000 25 -26.9796 2.00000 26 -26.9796 2.00000 27 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7.48699 10.68363 13.39644 0.017779 0.002501 -0.013788 -0.89124 15.15546 11.24585 0.033493 -0.054541 0.022786 7.17423 0.21723 10.62547 0.002787 -0.000876 -0.000823 5.96828 10.87575 13.58177 -0.037533 -0.018131 -0.025083 -0.05025 14.42967 12.41205 -0.013748 -0.008030 0.003238 1.06769 8.49008 11.80116 -0.011539 -0.013467 0.006095 6.70966 17.03231 13.82981 -0.003185 -0.000248 0.001148 0.59234 1.16079 21.17413 0.021514 0.040709 -0.050088 1.25788 8.34585 13.34021 -0.013935 -0.018811 -0.010558 6.34536 16.94715 12.30431 0.004965 0.000687 0.006502 0.90810 2.57565 20.57714 -0.008533 -0.030563 0.011289 2.20457 8.21907 9.06042 0.005288 -0.023579 -0.003360 2.90310 7.18198 8.10034 -0.011084 -0.002880 -0.012478 0.60042 24.33850 11.60031 0.001357 0.004726 0.021504 5.79292 14.24423 13.78186 -0.008044 0.026499 0.008011 0.28367 24.44029 13.12712 0.008231 0.001114 -0.019029 6.29014 12.75229 13.76211 0.007754 -0.006894 0.004966 5.03631 19.18106 18.43739 0.002865 -0.007754 -0.000491 -0.04703 21.54320 19.71898 0.006796 0.013505 0.029797 4.75304 20.74914 18.49806 0.011821 0.004616 0.010336 0.19717 19.91692 19.95163 0.012652 0.020286 -0.009774 5.94879 19.86432 11.26266 -0.019411 -0.000435 -0.034058 1.85420 5.46215 14.10335 0.003275 0.006218 -0.001484 6.03466 13.17575 20.48367 0.013065 -0.006509 0.007514 0.60082 14.95238 17.73407 -0.002701 -0.010546 0.023750 6.66505 21.15237 11.85203 -0.010910 -0.017512 -0.012207 1.06693 4.16409 13.64399 -0.003864 -0.003432 0.004670 6.52249 14.66534 20.93606 0.009587 -0.013537 -0.018340 -0.20728 14.31993 16.51694 -0.008925 -0.023698 0.007733 1.59047 20.52089 16.53693 -0.016442 0.008621 0.013966 6.10058 4.89021 8.85457 -0.003393 -0.001023 0.005714 1.50043 18.28010 19.70085 -0.035345 0.030208 0.049626 4.80403 10.40001 18.27630 0.006627 -0.009296 0.008185 0.47615 20.88118 17.57738 0.030157 0.011831 0.016599 7.51692 4.56548 8.30888 0.029574 0.012642 -0.008771 0.33028 18.07037 20.67813 0.006828 -0.008865 0.003364 6.26889 9.90013 18.46691 -0.009764 -0.006200 0.022736 6.43243 23.41658 13.39644 0.017779 0.002501 -0.013788 0.16332 2.42250 11.24585 0.033493 -0.054541 0.022786 -0.50978 11.62089 15.38187 -0.024048 -0.009945 0.006059 4.91372 23.60870 13.58177 -0.037533 -0.018131 -0.025083 1.00431 1.69672 12.41205 -0.013748 -0.008030 0.003238 0.63165 12.64168 15.02205 0.008660 0.001798 0.006541 0.01313 21.22304 11.80116 -0.011539 -0.013467 0.006095 7.76422 4.29935 13.82981 -0.003185 -0.000248 0.001148 -0.46221 13.89374 21.17413 0.021514 0.040709 -0.050088 6.56385 14.58246 16.76753 0.004476 0.006980 0.001699 0.20332 21.07881 13.34021 -0.013935 -0.018811 -0.010558 7.39992 4.21419 12.30431 0.004965 0.000687 0.006502 -0.14646 15.30861 20.57714 -0.008533 -0.030563 0.011289 6.19538 13.06766 16.99263 -0.008063 -0.021692 0.002891 1.15002 20.95202 9.06042 0.005288 -0.023579 -0.003360 5.05365 17.49339 16.88351 0.023048 -0.006980 -0.006536 1.84854 19.91493 8.10034 -0.011084 -0.002880 -0.012478 3.61289 18.00549 17.26172 0.009144 -0.006361 0.014394 6.84748 1.51128 13.78186 -0.008044 0.026499 0.008011 7.34470 0.01934 13.76211 0.007754 -0.006894 0.004966 6.09087 6.44810 18.43739 0.002865 -0.007754 -0.000491 1.00753 8.81025 19.71898 0.006796 0.013505 0.029797 5.80760 8.01618 18.49806 0.011821 0.004616 0.010336 1.25173 7.18396 19.95163 0.012652 0.020286 -0.009774 1.65538 2.21943 17.73407 -0.002701 -0.010546 0.023750 0.84727 1.58698 16.51694 -0.008925 -0.023698 0.007733 3.74947 23.13296 18.27630 0.006627 -0.009296 0.008185 5.21433 22.63309 18.46691 -0.009764 -0.006200 0.022736 -1.56434 24.35385 15.38187 -0.024048 -0.009945 0.006059 -0.42291 25.37463 15.02205 0.008660 0.001798 0.006541 7.61841 1.84950 16.76753 0.004476 0.006980 0.001699 7.24994 0.33471 16.99263 -0.008063 -0.021692 0.002891 6.10821 4.76043 16.88351 0.023048 -0.006980 -0.006536 4.66745 5.27254 17.26172 0.009144 -0.006361 0.014394 8.90393 7.92089 9.18786 -0.000497 -0.017487 0.002910 4.73674 9.90400 10.31818 0.003527 0.000490 -0.002256 5.82243 6.65235 14.08693 -0.002787 0.003614 0.008312 1.92488 18.97300 11.22939 -0.007076 0.004716 0.004936 5.74310 2.56073 18.90521 -0.002792 -0.002924 -0.001698 7.84937 20.65384 9.18786 -0.000497 -0.017487 0.002910 -0.80554 17.45014 16.65619 -0.005987 0.007006 0.012910 3.68219 22.63695 10.31818 0.003527 0.000490 -0.002256 2.79544 15.68470 15.32259 0.002915 -0.012428 -0.002853 4.76787 19.38530 14.08693 -0.002787 0.003614 0.008312 2.97943 6.24005 11.22939 -0.007076 0.004716 0.004936 4.68854 15.29368 18.90521 -0.002792 -0.002924 -0.001698 1.80515 12.69091 18.98260 0.009085 0.000171 -0.002196 0.24902 4.71718 16.65619 -0.005987 0.007006 0.012910 3.85000 2.95175 15.32259 0.002915 -0.012428 -0.002853 0.75059 25.42386 18.98260 0.009085 0.000171 -0.002196 1.61639 9.75487 10.34570 -0.003845 -0.007278 0.001859 7.71647 10.31921 11.24393 0.001986 -0.005935 0.001025 3.09655 6.00060 15.61702 0.010275 -0.008562 0.001043 4.68694 19.64792 9.66097 0.001296 0.009393 -0.009648 2.82972 3.61304 18.35191 -0.015877 0.002340 0.005548 0.56183 22.48782 10.34570 -0.003845 -0.007278 0.001859 5.96438 16.16416 15.51861 0.004829 0.004743 -0.002829 6.66191 23.05217 11.24393 0.001986 -0.005935 0.001025 -0.16582 14.91564 14.50593 0.004140 -0.004622 -0.002702 2.04199 18.73355 15.61702 0.010275 -0.008562 0.001043 5.74150 6.91496 9.66097 0.001296 0.009393 -0.009648 1.77516 16.34599 18.35191 -0.015877 0.002340 0.005548 4.53119 12.02059 19.97392 0.008849 0.006129 0.004596 7.01894 3.43120 15.51861 0.004829 0.004743 -0.002829 0.88873 2.18269 14.50593 0.004140 -0.004622 -0.002702 3.47663 24.75354 19.97392 0.008849 0.006129 0.004596 ----------------------------------------------------------------------------------- total drift: -0.009601 0.025121 0.003208 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7568825039 eV energy without entropy= -1371.7568825039 energy(sigma->0) = -1371.75688250 d Force = 0.1861102E-02[-0.114E-03, 0.384E-02] d Energy = 0.1836849E-02 0.243E-04 d Force = 0.4976958E+02[ 0.499E+02, 0.497E+02] d Ewald = 0.4976956E+02 0.154E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1410645E-02 (-0.6570408E-01) number of electron 1120.0000034 magnetization augmentation part 70.0559099 magnetization free energy = -0.135093760226E+04 energy without entropy= -0.135093760226E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1352998E-02 (-0.1462848E-02) number of electron 1120.0000034 magnetization augmentation part 70.0565463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9007 0.9007 free energy = -0.135093895526E+04 energy without entropy= -0.135093895526E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5475081E-04 (-0.2742168E-04) number of electron 1120.0000034 magnetization augmentation part 70.0561107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 1.0608 1.6689 free energy = -0.135093890051E+04 energy without entropy= -0.135093890051E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.9484807E-05 (-0.2223886E-04) number of electron 1120.0000034 magnetization augmentation part 70.0557158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2750 1.9453 0.9398 0.9398 free energy = -0.135093889102E+04 energy without entropy= -0.135093889102E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2051558E-05 (-0.3884898E-05) number of electron 1120.0000034 magnetization augmentation part 70.0557158 magnetization free energy = -0.135093889307E+04 energy without entropy= -0.135093889307E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3931 2 -42.7661 3 -43.3931 4 -42.7839 5 -42.9135 6 -42.9736 7 -42.7208 8 -42.7661 9 -42.6154 10 -42.7839 11 -42.9135 12 -42.9904 13 -42.9736 14 -42.7208 15 -42.6154 16 -42.9904 17 -98.0630 18 -98.8255 19 -98.7502 20 -98.1366 21 -98.0630 22 -98.5907 23 -98.8237 24 -98.8255 25 -98.7502 26 -98.1366 27 -98.9118 28 -98.5907 29 -98.8237 30 -98.5442 31 -98.9118 32 -98.5442 33 -77.6755 34 -77.8712 35 -77.8852 36 -77.2081 37 -78.8751 38 -77.6755 39 -78.1390 40 -78.4869 41 -78.3089 42 -78.4875 43 -77.6638 44 -78.3496 45 -78.3992 46 -77.4622 47 -78.4578 48 -78.0518 49 -77.9714 50 -77.8712 51 -78.3229 52 -78.3996 53 -77.8852 54 -78.2633 55 -78.5802 56 -78.3721 57 -78.3380 58 -77.8073 59 -77.2081 60 -77.9149 61 -78.1535 62 -78.5761 63 -78.6272 64 -78.8873 65 -78.6250 66 -78.5768 67 -78.4550 68 -78.0726 69 -78.8751 70 -78.8314 71 -79.1811 72 -78.5986 73 -78.7052 74 -78.8960 75 -78.1484 76 -78.1390 77 -78.4869 78 -78.1377 79 -78.3089 80 -78.4875 81 -77.6638 82 -78.4897 83 -78.3496 84 -78.3992 85 -77.4622 86 -78.4386 87 -78.4578 88 -78.0518 89 -77.9714 90 -78.5520 91 -78.3229 92 -78.3996 93 -78.1428 94 -78.2633 95 -78.5802 96 -78.2748 97 -78.3721 98 -78.3380 99 -77.8073 100 -78.3988 101 -77.9149 102 -78.1535 103 -77.8852 104 -78.5761 105 -78.8341 106 -78.4863 107 -78.6958 108 -78.6272 109 -78.8873 110 -78.6250 111 -78.7464 112 -78.5768 113 -78.4550 114 -78.0726 115 -78.9341 116 -78.8314 117 -79.1811 118 -79.1669 119 -78.5986 120 -78.7052 121 -78.8960 122 -78.6786 123 -78.1484 124 -78.6747 125 -78.1377 126 -78.4897 127 -78.4386 128 -78.5520 129 -78.1428 130 -78.2748 131 -78.3988 132 -77.8852 133 -78.8341 134 -78.4863 135 -78.6958 136 -78.7464 137 -78.9341 138 -79.1669 139 -78.6786 140 -78.6747 141 -42.6097 142 -42.2003 143 -41.8605 144 -42.2635 145 -41.9111 146 -42.1210 147 -41.4326 148 -41.6336 149 -42.4047 150 -42.4042 151 -41.8357 152 -41.9021 153 -41.7815 154 -42.3448 155 -41.8216 156 -41.2276 157 -42.6097 158 -42.1110 159 -42.3768 160 -42.2003 161 -42.1240 162 -42.4541 163 -41.6476 164 -42.1522 165 -42.8554 166 -42.1256 167 -42.1203 168 -41.7985 169 -41.6294 170 -42.2573 171 -41.8605 172 -42.6124 173 -42.2635 174 -42.2842 175 -41.5039 176 -42.8537 177 -42.1639 178 -40.9199 179 -41.9111 180 -42.1210 181 -41.4326 182 -41.8034 183 -41.6336 184 -42.4047 185 -42.4042 186 -42.3225 187 -41.8357 188 -41.9021 189 -41.7815 190 -42.1832 191 -42.3448 192 -41.8216 193 -41.2276 194 -42.3451 195 -42.1110 196 -42.3768 197 -42.6254 198 -42.1240 199 -42.4541 200 -42.7702 201 -41.6476 202 -42.1522 203 -42.8554 204 -42.1901 205 -42.1256 206 -42.1203 207 -41.7985 208 -41.9815 209 -41.6294 210 -42.2331 211 -42.2573 212 -42.2576 213 -42.6124 214 -42.2842 215 -41.5039 216 -42.8537 217 -42.1639 218 -40.9199 219 -41.8034 220 -42.3225 221 -42.1832 222 -42.3451 223 -42.6254 224 -42.7702 225 -42.1901 226 -41.9815 227 -42.2331 228 -42.2576 229 -39.2785 230 -38.5881 231 -38.7982 232 -38.6845 233 -38.7845 234 -39.2785 235 -39.0780 236 -38.5881 237 -38.7960 238 -38.7982 239 -38.6845 240 -38.7845 241 -38.7852 242 -39.0780 243 -38.7960 244 -38.7852 245 -96.5760 246 -96.3905 247 -97.0381 248 -96.7257 249 -96.7050 250 -96.5760 251 -97.4089 252 -96.3905 253 -97.3017 254 -97.0381 255 -96.7257 256 -96.7050 257 -96.1525 258 -97.4089 259 -97.3017 260 -96.1525 E-fermi : -3.3945 XC(G=0): -4.1895 alpha+bet : -3.4415 Fermi energy: -3.3944970486 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9817 2.00000 2 -31.9817 2.00000 3 -31.7962 2.00000 4 -31.7962 2.00000 5 -31.5320 2.00000 6 -31.5320 2.00000 7 -31.5266 2.00000 8 -31.5266 2.00000 9 -31.5199 2.00000 10 -31.5199 2.00000 11 -31.5097 2.00000 12 -31.5097 2.00000 13 -31.4078 2.00000 14 -31.4078 2.00000 15 -31.3097 2.00000 16 -31.3097 2.00000 17 -27.3039 2.00000 18 -27.3039 2.00000 19 -27.2463 2.00000 20 -27.2463 2.00000 21 -27.2054 2.00000 22 -27.2054 2.00000 23 -27.0875 2.00000 24 -27.0875 2.00000 25 -26.9772 2.00000 26 -26.9772 2.00000 27 -26.9112 2.00000 28 -26.9112 2.00000 29 -26.4883 2.00000 30 -26.4882 2.00000 31 -26.3958 2.00000 32 -26.3958 2.00000 33 -23.8470 2.00000 34 -23.8470 2.00000 35 -23.8108 2.00000 36 -23.8108 2.00000 37 -23.7127 2.00000 38 -23.7126 2.00000 39 -23.6911 2.00000 40 -23.6905 2.00000 41 -23.6124 2.00000 42 -23.6116 2.00000 43 -23.5499 2.00000 44 -23.5495 2.00000 45 -23.4920 2.00000 46 -23.4915 2.00000 47 -23.4437 2.00000 48 -23.4418 2.00000 49 -23.4354 2.00000 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-0.017561 -0.012325 0.01246 16.89688 13.64418 -0.002939 0.000308 0.003893 7.57744 1.93255 20.93632 0.009141 -0.008706 -0.015913 2.64438 7.78728 16.53737 -0.016563 0.006951 0.013735 5.04553 17.62379 8.85406 0.001479 -0.007135 0.003169 2.55531 5.54755 19.70075 -0.028703 0.024602 0.042510 1.53388 8.15001 17.58160 0.026421 0.009049 0.018774 6.46177 17.29860 8.30808 0.029151 0.013058 -0.008938 1.38521 5.33756 20.67785 0.011302 -0.005423 0.002817 8.72456 0.53144 10.67553 -0.019693 0.020736 -0.014738 7.48644 10.68266 13.39590 0.014411 0.004730 -0.010157 -0.89196 15.15736 11.24584 0.022158 -0.046694 0.021611 7.17438 0.21744 10.62436 -0.000266 -0.002485 0.000592 5.96783 10.87579 13.58233 -0.031481 -0.016476 -0.022722 -0.05211 14.43228 12.41325 -0.013925 -0.007802 -0.003150 1.06793 8.48932 11.80127 -0.011129 -0.010854 0.003204 6.71003 17.03109 13.82955 -0.002639 0.001707 -0.001947 0.59321 1.16126 21.17422 0.016138 0.036299 -0.037750 1.25781 8.34522 13.34024 -0.012592 -0.017057 -0.007818 6.34509 16.94655 12.30420 0.003209 -0.001516 0.002880 0.90873 2.57608 20.57677 -0.007902 -0.031419 0.014116 2.20361 8.21887 9.05948 0.006068 -0.021831 -0.002926 2.90021 7.18214 8.09749 -0.012235 -0.002355 -0.010609 0.60041 24.33845 11.59994 0.002233 0.007353 0.025662 5.79273 14.24358 13.78323 -0.007724 0.023606 0.006730 0.28379 24.43969 13.12686 0.008017 0.000933 -0.018912 6.29092 12.75210 13.76107 0.011398 -0.011894 0.009484 5.03645 19.18083 18.43765 0.003459 -0.006812 -0.001864 -0.04776 21.54342 19.72204 0.002437 0.004130 0.029084 4.75331 20.74902 18.49808 0.009819 0.006167 0.007975 0.19757 19.91663 19.95066 0.014623 0.019393 -0.007255 5.94831 19.86371 11.26247 -0.016173 0.000870 -0.031052 1.85411 5.46234 14.10302 0.003577 0.005734 -0.001497 6.03530 13.17608 20.48410 0.012583 -0.008023 0.006713 0.60130 14.95236 17.73430 -0.002600 -0.009472 0.025048 6.66481 21.15148 11.85239 -0.011163 -0.017561 -0.012325 1.06702 4.16392 13.64418 -0.002939 0.000308 0.003893 6.52289 14.66551 20.93632 0.009141 -0.008706 -0.015913 -0.20667 14.31977 16.51742 -0.011003 -0.023739 0.004064 1.58982 20.52023 16.53737 -0.016563 0.006951 0.013735 6.10009 4.89084 8.85406 0.001479 -0.007135 0.003169 1.50075 18.28050 19.70075 -0.028703 0.024602 0.042510 4.80391 10.39969 18.27582 0.006627 -0.006727 0.008606 0.47932 20.88297 17.58160 0.026421 0.009049 0.018774 7.51633 4.56564 8.30808 0.029151 0.013058 -0.008938 0.33066 18.07051 20.67785 0.011302 -0.005423 0.002817 6.26902 9.90007 18.46719 -0.012991 -0.004200 0.020088 6.43188 23.41561 13.39590 0.014411 0.004730 -0.010157 0.16260 2.42440 11.24584 0.022158 -0.046694 0.021611 -0.50956 11.62060 15.38172 -0.026198 -0.009338 0.006110 4.91327 23.60874 13.58233 -0.031481 -0.016476 -0.022722 1.00245 1.69933 12.41325 -0.013925 -0.007802 -0.003150 0.63168 12.64131 15.02156 0.010092 0.008797 0.006668 0.01337 21.22227 11.80127 -0.011129 -0.010854 0.003204 7.76459 4.29814 13.82955 -0.002639 0.001707 -0.001947 -0.46134 13.89421 21.17422 0.016138 0.036299 -0.037750 6.56390 14.58245 16.76817 0.004619 0.005768 0.001163 0.20325 21.07818 13.34024 -0.012592 -0.017057 -0.007818 7.39965 4.21360 12.30420 0.003209 -0.001516 0.002880 -0.14583 15.30903 20.57677 -0.007902 -0.031419 0.014116 6.19581 13.06742 16.99329 -0.007374 -0.018651 0.003151 1.14905 20.95183 9.05948 0.006068 -0.021831 -0.002926 5.05404 17.49286 16.88366 0.021074 -0.004733 -0.002186 1.84565 19.91509 8.09749 -0.012235 -0.002355 -0.010609 3.61340 18.00467 17.26223 0.003286 -0.004943 0.013092 6.84729 1.51063 13.78323 -0.007724 0.023606 0.006730 7.34548 0.01915 13.76107 0.011398 -0.011894 0.009484 6.09101 6.44787 18.43765 0.003459 -0.006812 -0.001864 1.00679 8.81046 19.72204 0.002437 0.004130 0.029084 5.80787 8.01606 18.49808 0.009819 0.006167 0.007975 1.25212 7.18368 19.95066 0.014623 0.019393 -0.007255 1.65586 2.21941 17.73430 -0.002600 -0.009472 0.025048 0.84788 1.58681 16.51742 -0.011003 -0.023739 0.004064 3.74935 23.13265 18.27582 0.006627 -0.006727 0.008606 5.21447 22.63302 18.46719 -0.012991 -0.004200 0.020088 -1.56412 24.35356 15.38172 -0.026198 -0.009338 0.006110 -0.42288 25.37426 15.02156 0.010092 0.008797 0.006668 7.61846 1.84949 16.76817 0.004619 0.005768 0.001163 7.25037 0.33447 16.99329 -0.007374 -0.018651 0.003151 6.10860 4.75990 16.88366 0.021074 -0.004733 -0.002186 4.66796 5.27172 17.26223 0.003286 -0.004943 0.013092 8.90353 7.92152 9.18807 -0.000877 -0.017528 0.003586 4.73691 9.90416 10.31829 0.003283 0.000770 -0.002154 5.82227 6.65221 14.08685 -0.002938 0.003571 0.008361 1.92463 18.97329 11.22855 -0.007360 0.004507 0.005183 5.74364 2.56054 18.90589 -0.004123 -0.003285 -0.002646 7.84897 20.65447 9.18807 -0.000877 -0.017528 0.003586 -0.80525 17.44996 16.65619 -0.006776 0.007002 0.012818 3.68236 22.63712 10.31829 0.003283 0.000770 -0.002154 2.79578 15.68461 15.32297 0.002093 -0.011464 -0.003544 4.76772 19.38516 14.08685 -0.002938 0.003571 0.008361 2.97919 6.24034 11.22855 -0.007360 0.004507 0.005183 4.68908 15.29349 18.90589 -0.004123 -0.003285 -0.002646 1.80552 12.69093 18.98256 0.009325 -0.000310 -0.003331 0.24931 4.71700 16.65619 -0.006776 0.007002 0.012818 3.85034 2.95166 15.32297 0.002093 -0.011464 -0.003544 0.75096 25.42388 18.98256 0.009325 -0.000310 -0.003331 1.61672 9.75428 10.34563 -0.003552 -0.007018 0.002186 7.71665 10.31825 11.24462 0.001747 -0.005861 0.000579 3.09639 6.00052 15.61689 0.010188 -0.008431 0.001955 4.68669 19.64802 9.66104 0.001086 0.008780 -0.010119 2.83008 3.61319 18.35223 -0.015275 0.001815 0.005351 0.56216 22.48724 10.34563 -0.003552 -0.007018 0.002186 5.96454 16.16340 15.51855 0.004459 0.005616 -0.002428 6.66209 23.05120 11.24462 0.001747 -0.005861 0.000579 -0.16587 14.91584 14.50647 0.004479 -0.005071 -0.002584 2.04183 18.73347 15.61689 0.010188 -0.008431 0.001955 5.74125 6.91507 9.66104 0.001086 0.008780 -0.010119 1.77552 16.34614 18.35223 -0.015275 0.001815 0.005351 4.53148 12.02112 19.97390 0.010932 0.007050 0.006622 7.01910 3.43044 15.51855 0.004459 0.005616 -0.002428 0.88869 2.18289 14.50647 0.004479 -0.005071 -0.002584 3.47692 24.75408 19.97390 0.010932 0.007050 0.006622 ----------------------------------------------------------------------------------- total drift: -0.014298 0.036666 0.009633 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7584267449 eV energy without entropy= -1371.7584267449 energy(sigma->0) = -1371.75842674 d Force = 0.1526979E-02[ 0.141E-02, 0.164E-02] d Energy = 0.1544241E-02-0.173E-04 d Force = 0.1474103E+02[ 0.148E+02, 0.147E+02] d Ewald = 0.1474103E+02 0.784E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001544 1 .order -0.001527 -0.001642 -0.001412 (g-gl).g = 0.132E-01 g.g = 0.130E-01 gl.gl = 0.816E-02 g(Force) = 0.130E-01 g(Stress)= 0.000E+00 ortho =-0.188E-03 gamma = 1.61584 trial = 0.12967 opt step = 0.51867 (harmonic = 0.92296) maximal distance =0.01688569 next E = -1371.762728 (d E = -0.00585) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5182747E-02 (-0.5897587E+00) number of electron 1120.0000027 magnetization augmentation part 70.0554019 magnetization free energy = -0.135093370827E+04 energy without entropy= -0.135093370827E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1216041E-01 (-0.1308811E-01) number of electron 1120.0000027 magnetization augmentation part 70.0579504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 0.9038 free energy = -0.135094586868E+04 energy without entropy= -0.135094586868E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4960649E-03 (-0.2453243E-03) number of electron 1120.0000027 magnetization augmentation part 70.0562750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 1.0559 1.6846 free energy = -0.135094537261E+04 energy without entropy= -0.135094537261E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1216269E-03 (-0.2018340E-03) number of electron 1120.0000027 magnetization augmentation part 70.0548177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 1.9379 0.9455 0.9455 free energy = -0.135094525099E+04 energy without entropy= -0.135094525099E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5299473E-05 (-0.3636868E-04) number of electron 1120.0000027 magnetization augmentation part 70.0552951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3343 2.4217 1.0370 1.0370 0.8415 free energy = -0.135094524569E+04 energy without entropy= -0.135094524569E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1073444E-04 (-0.1083800E-04) number of electron 1120.0000027 magnetization augmentation part 70.0553244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2946 2.4508 0.9718 0.9718 1.0394 1.0394 free energy = -0.135094525642E+04 energy without entropy= -0.135094525642E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3995374E-05 (-0.5495791E-06) number of electron 1120.0000027 magnetization augmentation part 70.0553244 magnetization free energy = -0.135094526042E+04 energy without entropy= -0.135094526042E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3864 2 -42.7598 3 -43.3864 4 -42.7820 5 -42.9131 6 -42.9746 7 -42.7205 8 -42.7598 9 -42.6173 10 -42.7820 11 -42.9131 12 -42.9830 13 -42.9746 14 -42.7205 15 -42.6173 16 -42.9830 17 -98.0606 18 -98.8191 19 -98.7482 20 -98.1387 21 -98.0606 22 -98.5859 23 -98.8188 24 -98.8191 25 -98.7482 26 -98.1387 27 -98.9127 28 -98.5859 29 -98.8188 30 -98.5408 31 -98.9127 32 -98.5408 33 -77.6731 34 -77.8694 35 -77.8845 36 -77.2038 37 -78.8790 38 -77.6731 39 -78.1372 40 -78.4750 41 -78.3077 42 -78.4861 43 -77.6637 44 -78.3420 45 -78.3915 46 -77.4660 47 -78.4434 48 -78.0588 49 -77.9690 50 -77.8694 51 -78.3209 52 -78.3972 53 -77.8845 54 -78.2580 55 -78.5815 56 -78.3677 57 -78.3297 58 -77.8138 59 -77.2038 60 -77.9048 61 -78.1451 62 -78.5719 63 -78.6212 64 -78.8809 65 -78.6312 66 -78.5708 67 -78.4530 68 -78.0732 69 -78.8790 70 -78.8249 71 -79.1791 72 -78.5949 73 -78.7027 74 -78.8973 75 -78.1471 76 -78.1372 77 -78.4750 78 -78.1347 79 -78.3077 80 -78.4861 81 -77.6637 82 -78.4893 83 -78.3420 84 -78.3915 85 -77.4660 86 -78.4376 87 -78.4434 88 -78.0588 89 -77.9690 90 -78.5561 91 -78.3209 92 -78.3972 93 -78.1510 94 -78.2580 95 -78.5815 96 -78.2623 97 -78.3677 98 -78.3297 99 -77.8138 100 -78.3986 101 -77.9048 102 -78.1451 103 -77.8785 104 -78.5719 105 -78.8308 106 -78.4884 107 -78.7108 108 -78.6212 109 -78.8809 110 -78.6312 111 -78.7480 112 -78.5708 113 -78.4530 114 -78.0732 115 -78.9313 116 -78.8249 117 -79.1791 118 -79.1659 119 -78.5949 120 -78.7027 121 -78.8973 122 -78.6742 123 -78.1471 124 -78.6761 125 -78.1347 126 -78.4893 127 -78.4376 128 -78.5561 129 -78.1510 130 -78.2623 131 -78.3986 132 -77.8785 133 -78.8308 134 -78.4884 135 -78.7108 136 -78.7480 137 -78.9313 138 -79.1659 139 -78.6742 140 -78.6761 141 -42.6158 142 -42.2064 143 -41.8540 144 -42.2599 145 -41.9003 146 -42.1145 147 -41.4384 148 -41.6287 149 -42.3969 150 -42.4138 151 -41.8297 152 -41.8921 153 -41.7896 154 -42.3383 155 -41.8229 156 -41.2190 157 -42.6158 158 -42.0966 159 -42.3881 160 -42.2064 161 -42.1129 162 -42.4444 163 -41.6485 164 -42.1469 165 -42.8681 166 -42.1242 167 -42.1233 168 -41.7973 169 -41.6278 170 -42.2549 171 -41.8540 172 -42.6060 173 -42.2599 174 -42.2861 175 -41.5050 176 -42.8594 177 -42.1692 178 -40.9298 179 -41.9003 180 -42.1145 181 -41.4384 182 -41.8058 183 -41.6287 184 -42.3969 185 -42.4138 186 -42.3272 187 -41.8297 188 -41.8921 189 -41.7896 190 -42.1861 191 -42.3383 192 -41.8229 193 -41.2190 194 -42.3424 195 -42.0966 196 -42.3881 197 -42.6262 198 -42.1129 199 -42.4444 200 -42.7763 201 -41.6485 202 -42.1469 203 -42.8681 204 -42.1855 205 -42.1242 206 -42.1233 207 -41.7973 208 -41.9730 209 -41.6278 210 -42.2289 211 -42.2549 212 -42.2636 213 -42.6060 214 -42.2861 215 -41.5050 216 -42.8594 217 -42.1692 218 -40.9298 219 -41.8058 220 -42.3272 221 -42.1861 222 -42.3424 223 -42.6262 224 -42.7763 225 -42.1855 226 -41.9730 227 -42.2289 228 -42.2636 229 -39.2739 230 -38.5855 231 -38.7915 232 -38.6780 233 -38.7857 234 -39.2739 235 -39.0740 236 -38.5855 237 -38.7935 238 -38.7915 239 -38.6780 240 -38.7857 241 -38.7860 242 -39.0740 243 -38.7935 244 -38.7860 245 -96.5720 246 -96.3894 247 -97.0320 248 -96.7235 249 -96.7044 250 -96.5720 251 -97.4078 252 -96.3894 253 -97.3028 254 -97.0320 255 -96.7235 256 -96.7044 257 -96.1518 258 -97.4078 259 -97.3028 260 -96.1518 E-fermi : -3.3913 XC(G=0): -4.1911 alpha+bet : -3.4415 Fermi energy: -3.3913140981 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9772 2.00000 2 -31.9772 2.00000 3 -31.7923 2.00000 4 -31.7923 2.00000 5 -31.5295 2.00000 6 -31.5295 2.00000 7 -31.5207 2.00000 8 -31.5207 2.00000 9 -31.5199 2.00000 10 -31.5199 2.00000 11 -31.5107 2.00000 12 -31.5107 2.00000 13 -31.4013 2.00000 14 -31.4013 2.00000 15 -31.3070 2.00000 16 -31.3070 2.00000 17 -27.3032 2.00000 18 -27.3032 2.00000 19 -27.2395 2.00000 20 -27.2395 2.00000 21 -27.1987 2.00000 22 -27.1987 2.00000 23 -27.0847 2.00000 24 -27.0847 2.00000 25 -26.9716 2.00000 26 -26.9716 2.00000 27 -26.9052 2.00000 28 -26.9052 2.00000 29 -26.4875 2.00000 30 -26.4875 2.00000 31 -26.3945 2.00000 32 -26.3945 2.00000 33 -23.8483 2.00000 34 -23.8483 2.00000 35 -23.8125 2.00000 36 -23.8124 2.00000 37 -23.7074 2.00000 38 -23.7073 2.00000 39 -23.6882 2.00000 40 -23.6876 2.00000 41 -23.6165 2.00000 42 -23.6156 2.00000 43 -23.5443 2.00000 44 -23.5438 2.00000 45 -23.4968 2.00000 46 -23.4963 2.00000 47 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1.16267 21.17450 -0.000062 0.023322 -0.000676 1.25758 8.34334 13.34030 -0.009098 -0.012968 -0.000675 6.34431 16.94477 12.30387 -0.002472 -0.008527 -0.008786 0.91062 2.57734 20.57566 -0.006015 -0.034328 0.022606 2.20073 8.21830 9.05669 0.008017 -0.018174 -0.002523 2.89155 7.18262 8.08896 -0.018834 -0.000527 -0.004073 0.60039 24.33831 11.59886 0.004762 0.014720 0.036838 5.79216 14.24163 13.78732 -0.006911 0.015547 0.002515 0.28416 24.43791 13.12608 0.007333 0.000107 -0.018684 6.29328 12.75153 13.75793 0.022974 -0.026939 0.022626 5.03685 19.18014 18.43845 0.005222 -0.004005 -0.005510 -0.04996 21.54406 19.73123 -0.012922 -0.030045 0.025402 4.75411 20.74866 18.49815 0.003777 0.010934 0.000801 0.19874 19.91578 19.94776 0.020226 0.017210 -0.000035 5.94686 19.86190 11.26189 -0.006582 0.004769 -0.021618 1.85384 5.46288 14.10205 0.004510 0.004558 -0.001612 6.03722 13.17705 20.48538 0.011342 -0.012244 0.004263 0.60275 14.95232 17.73500 -0.001863 -0.005663 0.029229 6.66407 21.14883 11.85348 -0.012248 -0.018298 -0.012637 1.06729 4.16342 13.64474 -0.000171 0.012501 0.001207 6.52408 14.66599 20.93710 0.007834 0.006666 -0.008511 -0.20484 14.31928 16.51885 -0.017867 -0.023669 -0.007062 1.58787 20.51826 16.53870 -0.017642 0.003281 0.014362 6.09862 4.89273 8.85253 0.015764 -0.024938 -0.004769 1.50171 18.28171 19.70046 -0.009520 0.008970 0.022616 4.80355 10.39875 18.27436 0.006354 0.001132 0.009838 0.48883 20.88833 17.59426 0.020044 0.003665 0.021364 7.51455 4.56611 8.30568 0.027540 0.014539 -0.009314 0.33178 18.07093 20.67701 0.025743 0.006465 0.000999 6.26944 9.89988 18.46805 -0.022481 0.002122 0.012263 6.43022 23.41272 13.39429 0.004343 0.011780 0.000934 0.16046 2.43011 11.24584 -0.013172 -0.020578 0.018296 -0.50890 11.61972 15.38128 -0.031993 -0.007655 0.006716 4.91191 23.60887 13.58402 -0.012760 -0.011298 -0.015363 0.99685 1.70716 12.41687 -0.014603 -0.006010 -0.019994 0.63176 12.64019 15.02009 0.014073 0.030088 0.007053 0.01407 21.21998 11.80160 -0.009749 -0.003671 -0.004190 7.76572 4.29449 13.82878 -0.001145 0.007349 -0.010470 -0.45873 13.89562 21.17450 -0.000062 0.023322 -0.000676 6.56407 14.58243 16.77010 0.005074 0.001822 0.000317 0.20302 21.07630 13.34030 -0.009098 -0.012968 -0.000675 7.39887 4.21182 12.30387 -0.002472 -0.008527 -0.008786 -0.14394 15.31029 20.57566 -0.006015 -0.034328 0.022606 6.19709 13.06671 16.99526 -0.004582 -0.008508 0.004455 1.14617 20.95125 9.05669 0.008017 -0.018174 -0.002523 5.05520 17.49127 16.88412 0.014752 0.002548 0.011582 1.83699 19.91557 8.08896 -0.018834 -0.000527 -0.004073 3.61494 18.00221 17.26375 -0.013577 -0.000633 0.009571 6.84672 1.50868 13.78732 -0.006911 0.015547 0.002515 7.34784 0.01858 13.75793 0.022974 -0.026939 0.022626 6.09141 6.44718 18.43845 0.005222 -0.004005 -0.005510 1.00460 8.81110 19.73123 -0.012922 -0.030045 0.025402 5.80867 8.01570 18.49815 0.003777 0.010934 0.000801 1.25330 7.18283 19.94776 0.020226 0.017210 -0.000035 1.65731 2.21936 17.73500 -0.001863 -0.005663 0.029229 0.84971 1.58632 16.51885 -0.017867 -0.023669 -0.007062 3.74899 23.13170 18.27436 0.006354 0.001132 0.009838 5.21489 22.63283 18.46805 -0.022481 0.002122 0.012263 -1.56346 24.35268 15.38128 -0.031993 -0.007655 0.006716 -0.42280 25.37314 15.02009 0.014073 0.030088 0.007053 7.61862 1.84947 16.77010 0.005074 0.001822 0.000317 7.25165 0.33376 16.99526 -0.004582 -0.008508 0.004455 6.10976 4.75831 16.88412 0.014752 0.002548 0.011582 4.66950 5.26926 17.26375 -0.013577 -0.000633 0.009571 8.90234 7.92341 9.18869 -0.001066 -0.019327 0.004251 4.73742 9.90465 10.31864 0.001709 0.000559 -0.002467 5.82182 6.65178 14.08663 -0.003407 0.003873 0.008424 1.92389 18.97417 11.22602 -0.006740 0.004622 0.004525 5.74525 2.55998 18.90795 -0.007359 -0.004668 -0.004566 7.84778 20.65636 9.18869 -0.001066 -0.019327 0.004251 -0.80438 17.44941 16.65620 -0.006992 0.007606 0.011384 3.68287 22.63760 10.31864 0.001709 0.000559 -0.002467 2.79682 15.68434 15.32409 0.000469 -0.008769 -0.004688 4.76726 19.38474 14.08663 -0.003407 0.003873 0.008424 2.97845 6.24121 11.22602 -0.006740 0.004622 0.004525 4.69069 15.29294 18.90795 -0.007359 -0.004668 -0.004566 1.80662 12.69098 18.98243 0.009193 -0.000424 -0.005852 0.25017 4.71646 16.65620 -0.006992 0.007606 0.011384 3.85138 2.95138 15.32409 0.000469 -0.008769 -0.004688 0.75206 25.42394 18.98243 0.009193 -0.000424 -0.005852 1.61769 9.75252 10.34543 -0.004092 -0.005505 0.004100 7.71718 10.31535 11.24671 0.000920 -0.005760 0.000309 3.09590 6.00028 15.61647 0.009774 -0.008206 0.004185 4.68595 19.64834 9.66123 0.002777 0.007311 -0.012495 2.83116 3.61364 18.35318 -0.014467 -0.000138 0.002991 0.56313 22.48548 10.34543 -0.004092 -0.005505 0.004100 5.96503 16.16111 15.51838 0.004627 0.007085 0.000074 6.66263 23.04831 11.24671 0.000920 -0.005760 0.000309 -0.16602 14.91644 14.50808 0.005926 -0.006763 -0.002990 2.04134 18.73324 15.61647 0.009774 -0.008206 0.004185 5.74050 6.91538 9.66123 0.002777 0.007311 -0.012495 1.77660 16.34659 18.35318 -0.014467 -0.000138 0.002991 4.53235 12.02273 19.97382 0.012806 0.008081 0.009761 7.01959 3.42815 15.51838 0.004627 0.007085 0.000074 0.88854 2.18349 14.50808 0.005926 -0.006763 -0.002990 3.47779 24.75568 19.97382 0.012806 0.008081 0.009761 ----------------------------------------------------------------------------------- total drift: -0.019936 0.020851 0.038339 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7613122609 eV energy without entropy= -1371.7613122609 energy(sigma->0) = -1371.76131226 d Force = 0.2864468E-02[ 0.149E-02, 0.423E-02] d Energy = 0.2885516E-02-0.210E-04 d Force = 0.4435520E+02[ 0.445E+02, 0.443E+02] d Ewald = 0.4435520E+02 0.373E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4145336E-01 (-0.2362412E+01) number of electron 1120.0000014 magnetization augmentation part 70.0538869 magnetization free energy = -0.135090380306E+04 energy without entropy= -0.135090380306E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4882619E-01 (-0.5250309E-01) number of electron 1120.0000014 magnetization augmentation part 70.0602744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8987 0.8987 free energy = -0.135095262925E+04 energy without entropy= -0.135095262925E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2009658E-02 (-0.9921314E-03) number of electron 1120.0000014 magnetization augmentation part 70.0556061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 1.0608 1.6645 free energy = -0.135095061959E+04 energy without entropy= -0.135095061959E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5736994E-03 (-0.7994024E-03) number of electron 1120.0000014 magnetization augmentation part 70.0519494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 1.9386 0.9443 0.9443 free energy = -0.135095004589E+04 energy without entropy= -0.135095004589E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.2428655E-04 (-0.1444902E-03) number of electron 1120.0000014 magnetization augmentation part 70.0530790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 2.4178 1.0328 1.0328 0.8415 free energy = -0.135095002160E+04 energy without entropy= -0.135095002160E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3448670E-04 (-0.4149655E-04) number of electron 1120.0000014 magnetization augmentation part 70.0531157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2989 2.4492 0.9724 0.9724 1.0501 1.0501 free energy = -0.135095005609E+04 energy without entropy= -0.135095005609E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.9390656E-05 (-0.3157953E-05) number of electron 1120.0000014 magnetization augmentation part 70.0531157 magnetization free energy = -0.135095006548E+04 energy without entropy= -0.135095006548E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3737 2 -42.7478 3 -43.3737 4 -42.7781 5 -42.9126 6 -42.9762 7 -42.7202 8 -42.7478 9 -42.6206 10 -42.7781 11 -42.9126 12 -42.9685 13 -42.9762 14 -42.7202 15 -42.6206 16 -42.9685 17 -98.0563 18 -98.8070 19 -98.7446 20 -98.1427 21 -98.0563 22 -98.5770 23 -98.8096 24 -98.8070 25 -98.7446 26 -98.1427 27 -98.9142 28 -98.5770 29 -98.8096 30 -98.5344 31 -98.9142 32 -98.5344 33 -77.6693 34 -77.8664 35 -77.8821 36 -77.1961 37 -78.8856 38 -77.6693 39 -78.1336 40 -78.4513 41 -78.3063 42 -78.4838 43 -77.6622 44 -78.3275 45 -78.3775 46 -77.4737 47 -78.4163 48 -78.0722 49 -77.9639 50 -77.8664 51 -78.3174 52 -78.3931 53 -77.8821 54 -78.2483 55 -78.5849 56 -78.3585 57 -78.3135 58 -77.8267 59 -77.1961 60 -77.8848 61 -78.1284 62 -78.5644 63 -78.6091 64 -78.8679 65 -78.6429 66 -78.5562 67 -78.4495 68 -78.0732 69 -78.8856 70 -78.8120 71 -79.1769 72 -78.5876 73 -78.6987 74 -78.8992 75 -78.1439 76 -78.1336 77 -78.4513 78 -78.1290 79 -78.3063 80 -78.4838 81 -77.6622 82 -78.4890 83 -78.3275 84 -78.3775 85 -77.4737 86 -78.4351 87 -78.4163 88 -78.0722 89 -77.9639 90 -78.5640 91 -78.3174 92 -78.3931 93 -78.1677 94 -78.2483 95 -78.5849 96 -78.2370 97 -78.3585 98 -78.3135 99 -77.8267 100 -78.3981 101 -77.8848 102 -78.1284 103 -77.8656 104 -78.5644 105 -78.8247 106 -78.4922 107 -78.7401 108 -78.6091 109 -78.8679 110 -78.6429 111 -78.7512 112 -78.5562 113 -78.4495 114 -78.0732 115 -78.9259 116 -78.8120 117 -79.1769 118 -79.1639 119 -78.5876 120 -78.6987 121 -78.8992 122 -78.6649 123 -78.1439 124 -78.6784 125 -78.1290 126 -78.4890 127 -78.4351 128 -78.5640 129 -78.1677 130 -78.2370 131 -78.3981 132 -77.8656 133 -78.8247 134 -78.4922 135 -78.7401 136 -78.7512 137 -78.9259 138 -79.1639 139 -78.6649 140 -78.6784 141 -42.6240 142 -42.2184 143 -41.8416 144 -42.2531 145 -41.8790 146 -42.1016 147 -41.4496 148 -41.6194 149 -42.3815 150 -42.4324 151 -41.8158 152 -41.8727 153 -41.8053 154 -42.3161 155 -41.8261 156 -41.2012 157 -42.6240 158 -42.0678 159 -42.4109 160 -42.2184 161 -42.0910 162 -42.4250 163 -41.6508 164 -42.1367 165 -42.8933 166 -42.1217 167 -42.1294 168 -41.7943 169 -41.6248 170 -42.2483 171 -41.8416 172 -42.5926 173 -42.2531 174 -42.2898 175 -41.5068 176 -42.8605 177 -42.1796 178 -40.9485 179 -41.8790 180 -42.1016 181 -41.4496 182 -41.8104 183 -41.6194 184 -42.3815 185 -42.4324 186 -42.3367 187 -41.8158 188 -41.8727 189 -41.8053 190 -42.1913 191 -42.3161 192 -41.8261 193 -41.2012 194 -42.3369 195 -42.0678 196 -42.4109 197 -42.6279 198 -42.0910 199 -42.4250 200 -42.7887 201 -41.6508 202 -42.1367 203 -42.8933 204 -42.1763 205 -42.1217 206 -42.1294 207 -41.7943 208 -41.9561 209 -41.6248 210 -42.2202 211 -42.2483 212 -42.2751 213 -42.5926 214 -42.2898 215 -41.5068 216 -42.8605 217 -42.1796 218 -40.9485 219 -41.8104 220 -42.3367 221 -42.1913 222 -42.3369 223 -42.6279 224 -42.7887 225 -42.1763 226 -41.9561 227 -42.2202 228 -42.2751 229 -39.2653 230 -38.5807 231 -38.7784 232 -38.6654 233 -38.7876 234 -39.2653 235 -39.0661 236 -38.5807 237 -38.7887 238 -38.7784 239 -38.6654 240 -38.7876 241 -38.7872 242 -39.0661 243 -38.7887 244 -38.7872 245 -96.5644 246 -96.3878 247 -97.0200 248 -96.7197 249 -96.7028 250 -96.5644 251 -97.4059 252 -96.3878 253 -97.3051 254 -97.0200 255 -96.7197 256 -96.7028 257 -96.1502 258 -97.4059 259 -97.3051 260 -96.1502 E-fermi : -3.3877 XC(G=0): -4.1953 alpha+bet : -3.4415 Fermi energy: -3.3876573534 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9688 2.00000 2 -31.9688 2.00000 3 -31.7845 2.00000 4 -31.7845 2.00000 5 -31.5256 2.00000 6 -31.5256 2.00000 7 -31.5212 2.00000 8 -31.5212 2.00000 9 -31.5123 2.00000 10 -31.5123 2.00000 11 -31.5072 2.00000 12 -31.5072 2.00000 13 -31.3886 2.00000 14 -31.3886 2.00000 15 -31.3021 2.00000 16 -31.3021 2.00000 17 -27.3021 2.00000 18 -27.3021 2.00000 19 -27.2264 2.00000 20 -27.2264 2.00000 21 -27.1855 2.00000 22 -27.1855 2.00000 23 -27.0796 2.00000 24 -27.0796 2.00000 25 -26.9610 2.00000 26 -26.9610 2.00000 27 -26.8937 2.00000 28 -26.8937 2.00000 29 -26.4856 2.00000 30 -26.4856 2.00000 31 -26.3921 2.00000 32 -26.3921 2.00000 33 -23.8510 2.00000 34 -23.8510 2.00000 35 -23.8163 2.00000 36 -23.8163 2.00000 37 -23.6975 2.00000 38 -23.6972 2.00000 39 -23.6819 2.00000 40 -23.6813 2.00000 41 -23.6242 2.00000 42 -23.6231 2.00000 43 -23.5336 2.00000 44 -23.5330 2.00000 45 -23.5050 2.00000 46 -23.5045 2.00000 47 -23.4456 2.00000 48 -23.4447 2.00000 49 -23.4341 2.00000 50 -23.4277 2.00000 51 -23.4194 2.00000 52 -23.4185 2.00000 53 -23.4100 2.00000 54 -23.4054 2.00000 55 -23.3338 2.00000 56 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0.005556 0.037635 0.006956 2.63853 7.78135 16.54137 -0.021378 -0.001705 0.018591 5.04112 17.62948 8.84946 0.044759 -0.061146 -0.020493 2.55818 5.55118 19.69989 0.028802 -0.022611 -0.017828 1.56241 8.16610 17.61959 0.023985 0.002375 0.011717 6.45643 17.30001 8.30089 0.024747 0.017698 -0.010024 1.38859 5.33881 20.67535 0.054473 0.029761 -0.002409 8.71886 0.55607 10.68499 0.011944 0.009550 -0.007071 7.48147 10.67396 13.39108 -0.016324 0.026203 0.024074 -0.89839 15.17447 11.24583 -0.082660 0.029916 0.011497 7.17574 0.21928 10.61437 -0.025316 -0.014753 0.011729 5.96376 10.87617 13.58739 0.024579 -0.001077 -0.000583 -0.06891 14.45578 12.42409 -0.015099 -0.003936 -0.055903 1.07002 8.48243 11.80226 -0.006972 0.011302 -0.019526 6.71340 17.02016 13.82724 0.001754 0.018273 -0.026991 0.60105 1.16548 21.17507 -0.032962 -0.002979 0.074187 1.25713 8.33957 13.34043 -0.002110 -0.004649 0.014283 6.34274 16.94120 12.30320 -0.013121 -0.021581 -0.031036 0.91440 2.57986 20.57346 -0.002221 -0.040567 0.039795 2.19496 8.21714 9.05110 0.012497 -0.010167 -0.001273 2.87423 7.18357 8.07189 -0.036546 0.004369 0.014679 0.60033 24.33803 11.59669 0.010037 0.029293 0.059575 5.79101 14.23773 13.79549 -0.004853 -0.002965 -0.007036 0.28490 24.43434 13.12452 0.005962 -0.001507 -0.018219 6.29800 12.75040 13.75166 0.044442 -0.055899 0.048366 5.03766 19.17875 18.44005 0.008815 0.002045 -0.012403 -0.05436 21.54534 19.74960 -0.057263 -0.131319 0.008686 4.75572 20.74793 18.49827 -0.008314 0.020058 -0.012938 0.20109 19.91408 19.94196 0.030565 0.011767 0.015011 5.94397 19.85827 11.26073 0.013205 0.012222 -0.002058 1.85330 5.46397 14.10009 0.006366 0.002391 -0.001345 6.04106 13.17900 20.48795 0.009347 -0.020073 -0.000115 0.60564 14.95222 17.73639 -0.000655 0.001875 0.037911 6.66259 21.14352 11.85565 -0.014465 -0.020930 -0.013242 1.06782 4.16241 13.64587 0.005523 0.036395 -0.003850 6.52647 14.66697 20.93867 0.005556 0.037635 0.006956 -0.20118 14.31830 16.52171 -0.031095 -0.023101 -0.028569 1.58397 20.51430 16.54137 -0.021378 -0.001705 0.018591 6.09568 4.89653 8.84946 0.044759 -0.061146 -0.020493 1.50362 18.28414 19.69989 0.028802 -0.022611 -0.017828 4.80284 10.39686 18.27145 0.006161 0.016122 0.012495 0.50785 20.89906 17.61959 0.023985 0.002375 0.011717 7.51099 4.56705 8.30089 0.024747 0.017698 -0.010024 0.33403 18.07177 20.67535 0.054473 0.029761 -0.002409 6.27028 9.89950 18.46976 -0.042287 0.014298 -0.003979 6.42691 23.40692 13.39108 -0.016324 0.026203 0.024074 0.15617 2.44151 11.24583 -0.082660 0.029916 0.011497 -0.50759 11.61797 15.38039 -0.044228 -0.004307 0.008394 4.90920 23.60912 13.58739 0.024579 -0.001077 -0.000583 0.98565 1.72283 12.42409 -0.015099 -0.003936 -0.055903 0.63193 12.63795 15.01715 0.022463 0.072796 0.008147 0.01546 21.21539 11.80226 -0.006972 0.011302 -0.019526 7.76796 4.28721 13.82724 0.001754 0.018273 -0.026991 -0.45351 13.89844 21.17507 -0.032962 -0.002979 0.074187 6.56439 14.58239 16.77395 0.006169 -0.005999 -0.001298 0.20257 21.07253 13.34043 -0.002110 -0.004649 0.014283 7.39730 4.20825 12.30320 -0.013121 -0.021581 -0.031036 -0.14015 15.31281 20.57346 -0.002221 -0.040567 0.039795 6.19965 13.06529 16.99921 0.000702 0.011643 0.007453 1.14040 20.95009 9.05110 0.012497 -0.010167 -0.001273 5.05752 17.48809 16.88505 0.002211 0.017197 0.039416 1.81967 19.91653 8.07189 -0.036546 0.004369 0.014679 3.61802 17.99729 17.26680 -0.047333 0.007707 0.002926 6.84557 1.50478 13.79549 -0.004853 -0.002965 -0.007036 7.35255 0.01744 13.75166 0.044442 -0.055899 0.048366 6.09222 6.44580 18.44005 0.008815 0.002045 -0.012403 1.00020 8.81239 19.74960 -0.057263 -0.131319 0.008686 5.81028 8.01498 18.49827 -0.008314 0.020058 -0.012938 1.25565 7.18112 19.94196 0.030565 0.011767 0.015011 1.66020 2.21927 17.73639 -0.000655 0.001875 0.037911 0.85337 1.58534 16.52171 -0.031095 -0.023101 -0.028569 3.74828 23.12981 18.27145 0.006161 0.016122 0.012495 5.21572 22.63246 18.46976 -0.042287 0.014298 -0.003979 -1.56215 24.35092 15.38039 -0.044228 -0.004307 0.008394 -0.42263 25.37091 15.01715 0.022463 0.072796 0.008147 7.61895 1.84943 16.77395 0.006169 -0.005999 -0.001298 7.25421 0.33233 16.99921 0.000702 0.011643 0.007453 6.11207 4.75513 16.88505 0.002211 0.017197 0.039416 4.67258 5.26433 17.26680 -0.047333 0.007707 0.002926 8.89995 7.92719 9.18992 -0.004110 -0.021125 0.005846 4.73845 9.90563 10.31933 -0.000349 0.001777 -0.002980 5.82091 6.65093 14.08618 -0.004940 0.003987 0.009028 1.92241 18.97591 11.22097 -0.005936 0.004185 0.006018 5.74846 2.55886 18.91206 -0.015149 -0.007405 -0.013013 7.84539 20.66015 9.18992 -0.004110 -0.021125 0.005846 -0.80265 17.44833 16.65621 -0.007743 0.010856 0.009194 3.68389 22.63858 10.31933 -0.000349 0.001777 -0.002980 2.79890 15.68379 15.32634 -0.002687 -0.003371 -0.007257 4.76635 19.38388 14.08618 -0.004940 0.003987 0.009028 2.97697 6.24296 11.22097 -0.005936 0.004185 0.006018 4.69390 15.29182 18.91206 -0.015149 -0.007405 -0.013013 1.80881 12.69110 18.98217 0.009956 -0.001928 -0.009712 0.25191 4.71537 16.65621 -0.007743 0.010856 0.009194 3.85346 2.95083 15.32634 -0.002687 -0.003371 -0.007257 0.75425 25.42405 18.98217 0.009956 -0.001928 -0.009712 1.61964 9.74901 10.34503 -0.005282 -0.002449 0.003570 7.71826 10.30956 11.25088 0.000326 -0.001364 -0.001785 3.09494 5.99980 15.61564 0.008656 -0.008277 0.008045 4.68445 19.64896 9.66160 0.005633 0.005734 -0.015998 2.83331 3.61453 18.35508 -0.011879 -0.002959 -0.000178 0.56508 22.48196 10.34503 -0.005282 -0.002449 0.003570 5.96600 16.15654 15.51804 0.003999 0.012679 0.002513 6.66370 23.04252 11.25088 0.000326 -0.001364 -0.001785 -0.16630 14.91764 14.51129 0.009379 -0.008706 -0.003253 2.04038 18.73276 15.61564 0.008656 -0.008277 0.008045 5.73901 6.91601 9.66160 0.005633 0.005734 -0.015998 1.77875 16.34749 18.35508 -0.011879 -0.002959 -0.000178 4.53408 12.02593 19.97366 0.014906 0.008548 0.017318 7.02056 3.42358 15.51804 0.003999 0.012679 0.002513 0.88826 2.18469 14.51129 0.009379 -0.008706 -0.003253 3.47953 24.75889 19.97366 0.014906 0.008548 0.017318 ----------------------------------------------------------------------------------- total drift: -0.034700 0.012782 0.046183 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7590826951 eV energy without entropy= -1371.7590826951 energy(sigma->0) = -1371.75908270 d Force =-0.2395174E-02[-0.778E-02, 0.299E-02] d Energy =-0.2229566E-02-0.166E-03 d Force = 0.8930460E+02[ 0.897E+02, 0.889E+02] d Ewald = 0.8930477E+02-0.173E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2657255E-01 (-0.1231427E+01) number of electron 1120.0000023 magnetization augmentation part 70.0564353 magnetization free energy = -0.135092348354E+04 energy without entropy= -0.135092348354E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2545267E-01 (-0.2734128E-01) number of electron 1120.0000023 magnetization augmentation part 70.0549682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 0.9053 free energy = -0.135094893620E+04 energy without entropy= -0.135094893620E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1013712E-02 (-0.5187084E-03) number of electron 1120.0000023 magnetization augmentation part 70.0548156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 1.0599 1.6673 free energy = -0.135094792249E+04 energy without entropy= -0.135094792249E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2213446E-03 (-0.4229129E-03) number of electron 1120.0000023 magnetization augmentation part 70.0556808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 1.9287 0.9439 0.9439 free energy = -0.135094770115E+04 energy without entropy= -0.135094770115E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1132532E-04 (-0.7394788E-04) number of electron 1120.0000023 magnetization augmentation part 70.0553100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 2.4147 1.0386 1.0386 0.8389 free energy = -0.135094768982E+04 energy without entropy= -0.135094768982E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1757324E-04 (-0.2325002E-04) number of electron 1120.0000023 magnetization augmentation part 70.0552282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 2.4416 0.9649 0.9649 1.0389 1.0389 free energy = -0.135094770740E+04 energy without entropy= -0.135094770740E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.8215720E-06 (-0.1470235E-05) number of electron 1120.0000023 magnetization augmentation part 70.0552282 magnetization free energy = -0.135094770822E+04 energy without entropy= -0.135094770822E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3804 2 -42.7532 3 -43.3804 4 -42.7792 5 -42.9116 6 -42.9763 7 -42.7187 8 -42.7532 9 -42.6181 10 -42.7792 11 -42.9116 12 -42.9767 13 -42.9763 14 -42.7187 15 -42.6181 16 -42.9767 17 -98.0580 18 -98.8134 19 -98.7448 20 -98.1401 21 -98.0580 22 -98.5804 23 -98.8138 24 -98.8134 25 -98.7448 26 -98.1401 27 -98.9132 28 -98.5804 29 -98.8138 30 -98.5376 31 -98.9132 32 -98.5376 33 -77.6709 34 -77.8672 35 -77.8816 36 -77.2006 37 -78.8796 38 -77.6709 39 -78.1331 40 -78.4660 41 -78.3048 42 -78.4835 43 -77.6634 44 -78.3356 45 -78.3855 46 -77.4685 47 -78.4343 48 -78.0597 49 -77.9682 50 -77.8672 51 -78.3172 52 -78.3940 53 -77.8816 54 -78.2525 55 -78.5801 56 -78.3623 57 -78.3226 58 -77.8174 59 -77.2006 60 -77.8961 61 -78.1378 62 -78.5680 63 -78.6146 64 -78.8746 65 -78.6345 66 -78.5654 67 -78.4498 68 -78.0745 69 -78.8796 70 -78.8191 71 -79.1778 72 -78.5895 73 -78.6997 74 -78.8977 75 -78.1435 76 -78.1331 77 -78.4660 78 -78.1317 79 -78.3048 80 -78.4835 81 -77.6634 82 -78.4889 83 -78.3356 84 -78.3855 85 -77.4685 86 -78.4370 87 -78.4343 88 -78.0597 89 -77.9682 90 -78.5586 91 -78.3172 92 -78.3940 93 -78.1540 94 -78.2525 95 -78.5801 96 -78.2539 97 -78.3623 98 -78.3226 99 -77.8174 100 -78.3986 101 -77.8961 102 -78.1378 103 -77.8737 104 -78.5680 105 -78.8278 106 -78.4895 107 -78.7216 108 -78.6146 109 -78.8746 110 -78.6345 111 -78.7484 112 -78.5654 113 -78.4498 114 -78.0745 115 -78.9295 116 -78.8191 117 -79.1778 118 -79.1640 119 -78.5895 120 -78.6997 121 -78.8977 122 -78.6704 123 -78.1435 124 -78.6755 125 -78.1317 126 -78.4889 127 -78.4370 128 -78.5586 129 -78.1540 130 -78.2539 131 -78.3986 132 -77.8737 133 -78.8278 134 -78.4895 135 -78.7216 136 -78.7484 137 -78.9295 138 -79.1640 139 -78.6704 140 -78.6755 141 -42.6177 142 -42.2090 143 -41.8487 144 -42.2562 145 -41.8912 146 -42.1079 147 -41.4415 148 -41.6225 149 -42.3902 150 -42.4194 151 -41.8240 152 -41.8845 153 -41.7955 154 -42.3318 155 -41.8214 156 -41.2150 157 -42.6177 158 -42.0862 159 -42.3944 160 -42.2090 161 -42.1042 162 -42.4383 163 -41.6456 164 -42.1422 165 -42.8748 166 -42.1199 167 -42.1232 168 -41.7965 169 -41.6243 170 -42.2508 171 -41.8487 172 -42.6011 173 -42.2562 174 -42.2858 175 -41.5058 176 -42.8654 177 -42.1723 178 -40.9385 179 -41.8912 180 -42.1079 181 -41.4415 182 -41.8069 183 -41.6225 184 -42.3902 185 -42.4194 186 -42.3291 187 -41.8240 188 -41.8845 189 -41.7955 190 -42.1871 191 -42.3318 192 -41.8214 193 -41.2150 194 -42.3408 195 -42.0862 196 -42.3944 197 -42.6256 198 -42.1042 199 -42.4383 200 -42.7786 201 -41.6456 202 -42.1422 203 -42.8748 204 -42.1814 205 -42.1199 206 -42.1232 207 -41.7965 208 -41.9669 209 -41.6243 210 -42.2256 211 -42.2508 212 -42.2653 213 -42.6011 214 -42.2858 215 -41.5058 216 -42.8654 217 -42.1723 218 -40.9385 219 -41.8069 220 -42.3291 221 -42.1871 222 -42.3408 223 -42.6256 224 -42.7786 225 -42.1814 226 -41.9669 227 -42.2256 228 -42.2653 229 -39.2685 230 -38.5818 231 -38.7841 232 -38.6707 233 -38.7857 234 -39.2685 235 -39.0700 236 -38.5818 237 -38.7905 238 -38.7841 239 -38.6707 240 -38.7857 241 -38.7866 242 -39.0700 243 -38.7905 244 -38.7866 245 -96.5673 246 -96.3865 247 -97.0263 248 -96.7195 249 -96.7032 250 -96.5673 251 -97.4058 252 -96.3865 253 -97.3021 254 -97.0263 255 -96.7195 256 -96.7032 257 -96.1519 258 -97.4058 259 -97.3021 260 -96.1519 E-fermi : -3.3933 XC(G=0): -4.1962 alpha+bet : -3.4415 Fermi energy: -3.3932999547 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9718 2.00000 2 -31.9718 2.00000 3 -31.7883 2.00000 4 -31.7883 2.00000 5 -31.5268 2.00000 6 -31.5268 2.00000 7 -31.5209 2.00000 8 -31.5209 2.00000 9 -31.5128 2.00000 10 -31.5128 2.00000 11 -31.5108 2.00000 12 -31.5108 2.00000 13 -31.3939 2.00000 14 -31.3939 2.00000 15 -31.3033 2.00000 16 -31.3033 2.00000 17 -27.3027 2.00000 18 -27.3027 2.00000 19 -27.2334 2.00000 20 -27.2334 2.00000 21 -27.1928 2.00000 22 -27.1928 2.00000 23 -27.0808 2.00000 24 -27.0808 2.00000 25 -26.9665 2.00000 26 -26.9665 2.00000 27 -26.8997 2.00000 28 -26.8997 2.00000 29 -26.4874 2.00000 30 -26.4873 2.00000 31 -26.3924 2.00000 32 -26.3924 2.00000 33 -23.8478 2.00000 34 -23.8478 2.00000 35 -23.8130 2.00000 36 -23.8130 2.00000 37 -23.7031 2.00000 38 -23.7029 2.00000 39 -23.6859 2.00000 40 -23.6853 2.00000 41 -23.6185 2.00000 42 -23.6176 2.00000 43 -23.5387 2.00000 44 -23.5382 2.00000 45 -23.4981 2.00000 46 -23.4977 2.00000 47 -23.4439 2.00000 48 -23.4427 2.00000 49 -23.4338 2.00000 50 -23.4274 2.00000 51 -23.4218 2.00000 52 -23.4209 2.00000 53 -23.4069 2.00000 54 -23.4025 2.00000 55 -23.3385 2.00000 56 -23.3384 2.00000 57 -23.3232 2.00000 58 -23.3231 2.00000 59 -23.2554 2.00000 60 -23.2553 2.00000 61 -23.2408 2.00000 62 -23.2398 2.00000 63 -23.2208 2.00000 64 -23.2208 2.00000 65 -23.2071 2.00000 66 -23.2062 2.00000 67 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6.45900 17.29933 8.30435 0.026931 0.015565 -0.009504 1.38696 5.33821 20.67655 0.033330 0.012229 0.000049 8.72160 0.54420 10.68043 0.001601 0.013450 -0.008373 7.48386 10.67815 13.39340 -0.001293 0.015531 0.007160 -0.89529 15.16623 11.24584 -0.032075 -0.006442 0.016742 7.17509 0.21839 10.61918 -0.013584 -0.009034 0.006503 5.96572 10.87598 13.58495 -0.002753 -0.008822 -0.011250 -0.06082 14.44446 12.41887 -0.014781 -0.005188 -0.030134 1.06901 8.48575 11.80179 -0.008994 0.000150 -0.008346 6.71178 17.02543 13.82835 -0.000341 0.010607 -0.015469 0.59728 1.16345 21.17466 -0.008988 0.016307 0.019812 1.25745 8.34230 13.34034 -0.007054 -0.010634 0.003651 6.34387 16.94378 12.30368 -0.005404 -0.012021 -0.014728 0.91167 2.57804 20.57505 -0.004967 -0.036330 0.027391 2.19913 8.21798 9.05514 0.009331 -0.015831 -0.001717 2.88674 7.18288 8.08422 -0.023166 0.000681 0.000031 0.60037 24.33823 11.59826 0.006172 0.018546 0.043155 5.79184 14.24055 13.78958 -0.006504 0.010474 0.000206 0.28437 24.43692 13.12565 0.007167 -0.000512 -0.018813 6.29459 12.75122 13.75619 0.028945 -0.035180 0.029883 5.03708 19.17975 18.43890 0.006077 -0.002884 -0.007867 -0.05118 21.54441 19.73633 -0.023381 -0.053241 0.022461 4.75456 20.74845 18.49818 0.000307 0.013618 -0.003437 0.19939 19.91531 19.94615 0.023880 0.014637 0.004191 5.94606 19.86089 11.26157 -0.000962 0.006933 -0.016102 1.85369 5.46318 14.10150 0.005241 0.004136 -0.001318 6.03828 13.17759 20.48610 0.010836 -0.014365 0.002991 0.60355 14.95229 17.73538 -0.001669 -0.003616 0.031588 6.66366 21.14736 11.85408 -0.012887 -0.019312 -0.012687 1.06744 4.16314 13.64505 0.001514 0.019525 -0.000220 6.52474 14.66626 20.93754 0.007259 0.014946 -0.004293 -0.20383 14.31901 16.51964 -0.021629 -0.023375 -0.013592 1.58679 20.51716 16.53944 -0.018298 0.001415 0.014698 6.09780 4.89379 8.85168 0.023951 -0.035073 -0.008940 1.50224 18.28239 19.70031 0.001201 -0.000182 0.010945 4.80335 10.39822 18.27355 0.006342 0.005303 0.010255 0.49411 20.89131 17.60129 0.018867 0.002133 0.020382 7.51356 4.56637 8.30435 0.026931 0.015565 -0.009504 0.33241 18.07116 20.67655 0.033330 0.012229 0.000049 6.26968 9.89978 18.46852 -0.028515 0.005545 0.007480 6.42930 23.41111 13.39340 -0.001293 0.015531 0.007160 0.15927 2.43327 11.24584 -0.032075 -0.006442 0.016742 -0.50854 11.61924 15.38103 -0.035202 -0.006858 0.006809 4.91116 23.60894 13.58495 -0.002753 -0.008822 -0.011250 0.99374 1.71151 12.41887 -0.014781 -0.005188 -0.030134 0.63181 12.63957 15.01927 0.016403 0.041904 0.007246 0.01445 21.21870 11.80179 -0.008994 0.000150 -0.008346 7.76634 4.29247 13.82835 -0.000341 0.010607 -0.015469 -0.45728 13.89640 21.17466 -0.008988 0.016307 0.019812 6.56416 14.58242 16.77117 0.005353 -0.000056 -0.000378 0.20289 21.07525 13.34034 -0.007054 -0.010634 0.003651 7.39843 4.21083 12.30368 -0.005404 -0.012021 -0.014728 -0.14289 15.31099 20.57505 -0.004967 -0.036330 0.027391 6.19780 13.06631 16.99635 -0.003444 -0.003250 0.004919 1.14457 20.95093 9.05514 0.009331 -0.015831 -0.001717 5.05584 17.49039 16.88438 0.011515 0.006539 0.019034 1.83219 19.91584 8.08422 -0.023166 0.000681 0.000031 3.61580 18.00084 17.26460 -0.023277 0.001740 0.007387 6.84640 1.50759 13.78958 -0.006504 0.010474 0.000206 7.34915 0.01826 13.75619 0.028945 -0.035180 0.029883 6.09164 6.44680 18.43890 0.006077 -0.002884 -0.007867 1.00338 8.81146 19.73633 -0.023381 -0.053241 0.022461 5.80912 8.01550 18.49818 0.000307 0.013618 -0.003437 1.25395 7.18236 19.94615 0.023880 0.014637 0.004191 1.65811 2.21934 17.73538 -0.001669 -0.003616 0.031588 0.85073 1.58605 16.51964 -0.021629 -0.023375 -0.013592 3.74880 23.13118 18.27355 0.006342 0.005303 0.010255 5.21512 22.63273 18.46852 -0.028515 0.005545 0.007480 -1.56310 24.35219 15.38103 -0.035202 -0.006858 0.006809 -0.42275 25.37252 15.01927 0.016403 0.041904 0.007246 7.61871 1.84946 16.77117 0.005353 -0.000056 -0.000378 7.25236 0.33336 16.99635 -0.003444 -0.003250 0.004919 6.11040 4.75743 16.88438 0.011515 0.006539 0.019034 4.67036 5.26789 17.26460 -0.023277 0.001740 0.007387 8.90168 7.92446 9.18903 -0.002445 -0.019198 0.004438 4.73771 9.90492 10.31883 0.001538 0.000901 -0.002163 5.82157 6.65154 14.08650 -0.004255 0.003821 0.008379 1.92348 18.97465 11.22462 -0.006476 0.004789 0.004385 5.74614 2.55967 18.90909 -0.008580 -0.005079 -0.006013 7.84712 20.65741 9.18903 -0.002445 -0.019198 0.004438 -0.80390 17.44911 16.65620 -0.007233 0.007953 0.010173 3.68315 22.63788 10.31883 0.001538 0.000901 -0.002163 2.79740 15.68418 15.32472 -0.000337 -0.007160 -0.005553 4.76701 19.38450 14.08650 -0.004255 0.003821 0.008379 2.97804 6.24170 11.22462 -0.006476 0.004789 0.004385 4.69158 15.29263 18.90909 -0.008580 -0.005079 -0.006013 1.80723 12.69102 18.98236 0.009548 -0.000793 -0.007399 0.25065 4.71616 16.65620 -0.007233 0.007953 0.010173 3.85196 2.95123 15.32472 -0.000337 -0.007160 -0.005553 0.75267 25.42397 18.98236 0.009548 -0.000793 -0.007399 1.61823 9.75155 10.34532 -0.003948 -0.004975 0.003930 7.71748 10.31375 11.24787 0.000741 -0.005639 0.000267 3.09563 6.00015 15.61624 0.009563 -0.008592 0.006081 4.68553 19.64851 9.66133 0.003277 0.006908 -0.013692 2.83176 3.61388 18.35371 -0.013504 -0.001001 0.002734 0.56367 22.48450 10.34532 -0.003948 -0.004975 0.003930 5.96530 16.15984 15.51829 0.004102 0.008315 0.001728 6.66292 23.04670 11.24787 0.000741 -0.005639 0.000267 -0.16610 14.91677 14.50897 0.006978 -0.008183 -0.002733 2.04108 18.73310 15.61624 0.009563 -0.008592 0.006081 5.74009 6.91555 9.66133 0.003277 0.006908 -0.013692 1.77720 16.34684 18.35371 -0.013504 -0.001001 0.002734 4.53283 12.02362 19.97377 0.013432 0.007933 0.012410 7.01986 3.42689 15.51829 0.004102 0.008315 0.001728 0.88846 2.18382 14.50897 0.006978 -0.008183 -0.002733 3.47827 24.75657 19.97377 0.013432 0.007933 0.012410 ----------------------------------------------------------------------------------- total drift: -0.025353 0.025754 0.034492 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7618177899 eV energy without entropy= -1371.7618177899 energy(sigma->0) = -1371.76181779 d Force = 0.2619147E-02[-0.381E-03, 0.562E-02] d Energy = 0.2735095E-02-0.116E-03 d Force =-0.6459850E+02[-0.644E+02,-0.648E+02] d Ewald =-0.6459858E+02 0.814E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.9119746E-03 (-0.2349340E+00) number of electron 1120.0000018 magnetization augmentation part 70.0594092 magnetization free energy = -0.135094861937E+04 energy without entropy= -0.135094861937E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4821401E-02 (-0.5230515E-02) number of electron 1120.0000018 magnetization augmentation part 70.0589944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8900 0.8900 free energy = -0.135095344077E+04 energy without entropy= -0.135095344077E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2171489E-03 (-0.9675585E-04) number of electron 1120.0000018 magnetization augmentation part 70.0592048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 1.0219 1.7599 free energy = -0.135095322362E+04 energy without entropy= -0.135095322362E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3681137E-04 (-0.9020663E-04) number of electron 1120.0000018 magnetization augmentation part 70.0596410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3104 2.0560 0.9376 0.9376 free energy = -0.135095318681E+04 energy without entropy= -0.135095318681E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5092297E-05 (-0.1643339E-04) number of electron 1120.0000018 magnetization augmentation part 70.0594579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 2.4588 1.0255 1.0255 0.8567 free energy = -0.135095318172E+04 energy without entropy= -0.135095318172E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2248402E-05 (-0.4066517E-05) number of electron 1120.0000018 magnetization augmentation part 70.0594579 magnetization free energy = -0.135095318397E+04 energy without entropy= -0.135095318397E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3800 2 -42.7533 3 -43.3800 4 -42.7793 5 -42.9099 6 -42.9774 7 -42.7151 8 -42.7533 9 -42.6181 10 -42.7793 11 -42.9099 12 -42.9760 13 -42.9774 14 -42.7151 15 -42.6181 16 -42.9760 17 -98.0566 18 -98.8099 19 -98.7440 20 -98.1378 21 -98.0566 22 -98.5774 23 -98.8104 24 -98.8099 25 -98.7440 26 -98.1378 27 -98.9132 28 -98.5774 29 -98.8104 30 -98.5354 31 -98.9132 32 -98.5354 33 -77.6680 34 -77.8632 35 -77.8808 36 -77.2034 37 -78.8804 38 -77.6680 39 -78.1319 40 -78.4654 41 -78.3005 42 -78.4806 43 -77.6631 44 -78.3357 45 -78.3886 46 -77.4653 47 -78.4275 48 -78.0558 49 -77.9701 50 -77.8632 51 -78.3152 52 -78.3869 53 -77.8808 54 -78.2477 55 -78.5766 56 -78.3616 57 -78.3249 58 -77.8137 59 -77.2034 60 -77.8956 61 -78.1371 62 -78.5662 63 -78.6136 64 -78.8739 65 -78.6370 66 -78.5634 67 -78.4466 68 -78.0784 69 -78.8804 70 -78.8184 71 -79.1778 72 -78.5902 73 -78.6984 74 -78.9002 75 -78.1444 76 -78.1319 77 -78.4654 78 -78.1328 79 -78.3005 80 -78.4806 81 -77.6631 82 -78.4883 83 -78.3357 84 -78.3886 85 -77.4653 86 -78.4421 87 -78.4275 88 -78.0558 89 -77.9701 90 -78.5560 91 -78.3152 92 -78.3869 93 -78.1472 94 -78.2477 95 -78.5766 96 -78.2528 97 -78.3616 98 -78.3249 99 -77.8137 100 -78.3969 101 -77.8956 102 -78.1371 103 -77.8723 104 -78.5662 105 -78.8222 106 -78.4903 107 -78.7306 108 -78.6136 109 -78.8739 110 -78.6370 111 -78.7482 112 -78.5634 113 -78.4466 114 -78.0784 115 -78.9295 116 -78.8184 117 -79.1778 118 -79.1611 119 -78.5902 120 -78.6984 121 -78.9002 122 -78.6687 123 -78.1444 124 -78.6766 125 -78.1328 126 -78.4883 127 -78.4421 128 -78.5560 129 -78.1472 130 -78.2528 131 -78.3969 132 -77.8723 133 -78.8222 134 -78.4903 135 -78.7306 136 -78.7482 137 -78.9295 138 -79.1611 139 -78.6687 140 -78.6766 141 -42.6173 142 -42.2080 143 -41.8542 144 -42.2562 145 -41.8827 146 -42.1042 147 -41.4456 148 -41.6248 149 -42.3926 150 -42.4220 151 -41.8226 152 -41.8896 153 -41.8033 154 -42.3275 155 -41.8103 156 -41.2224 157 -42.6173 158 -42.0829 159 -42.3958 160 -42.2080 161 -42.1000 162 -42.4377 163 -41.6498 164 -42.1440 165 -42.8753 166 -42.1229 167 -42.1186 168 -41.8020 169 -41.6271 170 -42.2541 171 -41.8542 172 -42.5938 173 -42.2562 174 -42.2699 175 -41.5066 176 -42.8809 177 -42.1729 178 -40.9426 179 -41.8827 180 -42.1042 181 -41.4456 182 -41.8102 183 -41.6248 184 -42.3926 185 -42.4220 186 -42.3296 187 -41.8226 188 -41.8896 189 -41.8033 190 -42.1858 191 -42.3275 192 -41.8103 193 -41.2224 194 -42.3418 195 -42.0829 196 -42.3958 197 -42.6172 198 -42.1000 199 -42.4377 200 -42.7672 201 -41.6498 202 -42.1440 203 -42.8753 204 -42.1793 205 -42.1229 206 -42.1186 207 -41.8020 208 -41.9655 209 -41.6271 210 -42.2280 211 -42.2541 212 -42.2662 213 -42.5938 214 -42.2699 215 -41.5066 216 -42.8809 217 -42.1729 218 -40.9426 219 -41.8102 220 -42.3296 221 -42.1858 222 -42.3418 223 -42.6172 224 -42.7672 225 -42.1793 226 -41.9655 227 -42.2280 228 -42.2662 229 -39.2665 230 -38.5815 231 -38.7838 232 -38.6722 233 -38.7861 234 -39.2665 235 -39.0685 236 -38.5815 237 -38.7884 238 -38.7838 239 -38.6722 240 -38.7861 241 -38.7878 242 -39.0685 243 -38.7884 244 -38.7878 245 -96.5654 246 -96.3864 247 -97.0253 248 -96.7190 249 -96.7030 250 -96.5654 251 -97.4041 252 -96.3864 253 -97.3023 254 -97.0253 255 -96.7190 256 -96.7030 257 -96.1524 258 -97.4041 259 -97.3023 260 -96.1524 E-fermi : -3.3874 XC(G=0): -4.1894 alpha+bet : -3.4415 Fermi energy: -3.3874411585 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9699 2.00000 2 -31.9699 2.00000 3 -31.7869 2.00000 4 -31.7869 2.00000 5 -31.5253 2.00000 6 -31.5253 2.00000 7 -31.5214 2.00000 8 -31.5214 2.00000 9 -31.5125 2.00000 10 -31.5125 2.00000 11 -31.5112 2.00000 12 -31.5112 2.00000 13 -31.3954 2.00000 14 -31.3954 2.00000 15 -31.3030 2.00000 16 -31.3030 2.00000 17 -27.3034 2.00000 18 -27.3034 2.00000 19 -27.2333 2.00000 20 -27.2333 2.00000 21 -27.1936 2.00000 22 -27.1936 2.00000 23 -27.0830 2.00000 24 -27.0830 2.00000 25 -26.9671 2.00000 26 -26.9671 2.00000 27 -26.9007 2.00000 28 -26.9006 2.00000 29 -26.4912 2.00000 30 -26.4911 2.00000 31 -26.3935 2.00000 32 -26.3935 2.00000 33 -23.8402 2.00000 34 -23.8402 2.00000 35 -23.8139 2.00000 36 -23.8139 2.00000 37 -23.6995 2.00000 38 -23.6993 2.00000 39 -23.6833 2.00000 40 -23.6828 2.00000 41 -23.6214 2.00000 42 -23.6205 2.00000 43 -23.5379 2.00000 44 -23.5374 2.00000 45 -23.4983 2.00000 46 -23.4979 2.00000 47 -23.4451 2.00000 48 -23.4441 2.00000 49 -23.4348 2.00000 50 -23.4275 2.00000 51 -23.4206 2.00000 52 -23.4193 2.00000 53 -23.4127 2.00000 54 -23.4075 2.00000 55 -23.3337 2.00000 56 -23.3334 2.00000 57 -23.3218 2.00000 58 -23.3217 2.00000 59 -23.2558 2.00000 60 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5.04263 17.62748 8.85063 0.008271 -0.012816 0.000363 2.55740 5.55018 19.70026 0.013150 -0.011305 -0.002608 1.55475 8.16168 17.60932 0.018512 0.002892 0.019497 6.45823 17.29981 8.30276 0.001898 0.004906 -0.002099 1.38806 5.33861 20.67604 0.020905 -0.001149 0.006971 8.72046 0.54942 10.68227 -0.001437 0.014234 -0.011789 7.48283 10.67656 13.39250 -0.000629 0.016757 0.006324 -0.89699 15.16966 11.24604 -0.041935 -0.000179 0.013740 7.17520 0.21866 10.61721 -0.013499 -0.004928 0.004884 5.96485 10.87596 13.58585 0.005949 -0.006180 -0.009094 -0.06444 14.44922 12.42073 -0.010811 -0.008037 -0.022928 1.06933 8.48434 11.80189 -0.006876 0.008886 -0.014569 6.71247 17.02331 13.82769 -0.002001 0.006787 -0.004891 0.59877 1.16451 21.17507 -0.004337 0.018588 0.013849 1.25723 8.34101 13.34042 -0.002798 -0.003221 0.011815 6.34332 16.94254 12.30330 0.000632 -0.007073 -0.009069 0.91278 2.57837 20.57471 -0.002676 -0.022763 0.029147 2.19747 8.21743 9.05340 0.010784 -0.006288 0.000644 2.88114 7.18319 8.07898 -0.017337 0.000470 -0.003878 0.60043 24.33837 11.59811 0.004085 0.006513 0.024555 5.79141 14.23948 13.79210 -0.007511 0.006045 -0.003482 0.28468 24.43581 13.12494 0.003217 -0.004333 -0.010800 6.29639 12.75044 13.75462 0.002428 -0.008790 0.010126 5.03740 19.17929 18.43929 0.005910 -0.002086 -0.010563 -0.05282 21.54416 19.74225 -0.011110 -0.024843 0.026985 4.75506 20.74840 18.49818 0.002211 0.009316 -0.004632 0.20040 19.91496 19.94442 0.022085 0.017171 0.006457 5.94516 19.85986 11.26102 0.012674 0.010451 -0.001721 1.85359 5.46357 14.10089 -0.000809 -0.000293 -0.008073 6.03960 13.17802 20.48692 0.007633 -0.016657 0.002639 0.60442 14.95222 17.73619 0.003168 0.006459 0.031335 6.66305 21.14549 11.85460 -0.010928 -0.010465 -0.011668 1.06762 4.16307 13.64540 -0.000019 0.009730 0.001701 6.52556 14.66674 20.93797 0.006361 0.021275 -0.001776 -0.20297 14.31842 16.52036 -0.020944 -0.020240 -0.012937 1.58537 20.51596 16.54044 -0.017473 -0.000184 0.014511 6.09719 4.89453 8.85063 0.008271 -0.012816 0.000363 1.50284 18.28313 19.70026 0.013150 -0.011305 -0.002608 4.80321 10.39771 18.27278 0.016336 -0.002115 0.002961 0.50019 20.89463 17.60932 0.018512 0.002892 0.019497 7.51279 4.56685 8.30276 0.001898 0.004906 -0.002099 0.33350 18.07157 20.67604 0.020905 -0.001149 0.006971 6.26959 9.89973 18.46914 -0.021783 0.008671 0.006749 6.42827 23.40951 13.39250 -0.000629 0.016757 0.006324 0.15756 2.43670 11.24604 -0.041935 -0.000179 0.013740 -0.50856 11.61861 15.38084 -0.013534 -0.006467 -0.001727 4.91029 23.60891 13.58585 0.005949 -0.006180 -0.009094 0.99012 1.71626 12.42073 -0.010811 -0.008037 -0.022928 0.63206 12.63939 15.01845 0.010185 0.008044 0.007071 0.01477 21.21729 11.80189 -0.006876 0.008886 -0.014569 7.76703 4.29036 13.82769 -0.002001 0.006787 -0.004891 -0.45579 13.89747 21.17507 -0.004337 0.018588 0.013849 6.56432 14.58240 16.77235 0.005114 -0.002590 -0.001346 0.20267 21.07396 13.34042 -0.002798 -0.003221 0.011815 7.39788 4.20958 12.30330 0.000632 -0.007073 -0.009069 -0.14178 15.31133 20.57471 -0.002676 -0.022763 0.029147 6.19855 13.06584 16.99763 -0.001814 0.001990 0.004656 1.14291 20.95038 9.05340 0.010784 -0.006288 0.000644 5.05669 17.48949 16.88490 0.014862 0.004361 0.012546 1.82658 19.91614 8.07898 -0.017337 0.000470 -0.003878 3.61646 17.99935 17.26562 -0.018870 0.001009 0.008052 6.84597 1.50652 13.79210 -0.007511 0.006045 -0.003482 7.35095 0.01749 13.75462 0.002428 -0.008790 0.010126 6.09196 6.44634 18.43929 0.005910 -0.002086 -0.010563 1.00174 8.81121 19.74225 -0.011110 -0.024843 0.026985 5.80962 8.01544 18.49818 0.002211 0.009316 -0.004632 1.25496 7.18201 19.94442 0.022085 0.017171 0.006457 1.65898 2.21926 17.73619 0.003168 0.006459 0.031335 0.85159 1.58547 16.52036 -0.020944 -0.020240 -0.012937 3.74865 23.13066 18.27278 0.016336 -0.002115 0.002961 5.21503 22.63268 18.46914 -0.021783 0.008671 0.006749 -1.56312 24.35157 15.38084 -0.013534 -0.006467 -0.001727 -0.42250 25.37234 15.01845 0.010185 0.008044 0.007071 7.61888 1.84945 16.77235 0.005114 -0.002590 -0.001346 7.25311 0.33288 16.99763 -0.001814 0.001990 0.004656 6.11125 4.75653 16.88490 0.014862 0.004361 0.012546 4.67102 5.26640 17.26562 -0.018870 0.001009 0.008052 8.90091 7.92539 9.18946 -0.002929 -0.020925 0.003340 4.73804 9.90523 10.31902 0.000819 0.001866 -0.002451 5.82123 6.65133 14.08647 -0.004318 0.003004 0.008496 1.92294 18.97525 11.22312 -0.005382 0.005624 0.004556 5.74702 2.55927 18.91028 -0.009823 -0.005497 -0.009275 7.84636 20.65835 9.18946 -0.002929 -0.020925 0.003340 -0.80346 17.44887 16.65633 -0.007355 0.007219 0.009574 3.68348 22.63819 10.31902 0.000819 0.001866 -0.002451 2.79803 15.68393 15.32534 -0.000586 -0.007437 -0.006489 4.76667 19.38428 14.08647 -0.004318 0.003004 0.008496 2.97750 6.24229 11.22312 -0.005382 0.005624 0.004556 4.69246 15.29222 18.91028 -0.009823 -0.005497 -0.009275 1.80802 12.69104 18.98219 0.009601 -0.000847 -0.007749 0.25110 4.71592 16.65633 -0.007355 0.007219 0.009574 3.85259 2.95098 15.32534 -0.000586 -0.007437 -0.006489 0.75346 25.42400 18.98219 0.009601 -0.000847 -0.007749 1.61878 9.75041 10.34524 -0.004423 -0.004716 0.003741 7.71782 10.31190 11.24915 0.000442 -0.002864 -0.001763 3.09545 5.99990 15.61606 0.007923 -0.007994 0.005905 4.68511 19.64879 9.66128 0.004417 0.008693 -0.011681 2.83225 3.61415 18.35433 -0.010822 -0.000329 0.002487 0.56422 22.48336 10.34524 -0.004423 -0.004716 0.003741 5.96565 16.15853 15.51820 0.004523 0.009051 0.002814 6.66326 23.04485 11.24915 0.000442 -0.002864 -0.001763 -0.16610 14.91704 14.50993 0.007582 -0.008134 -0.002232 2.04089 18.73285 15.61606 0.007923 -0.007994 0.005905 5.73967 6.91583 9.66128 0.004417 0.008693 -0.011681 1.77770 16.34710 18.35433 -0.010822 -0.000329 0.002487 4.53352 12.02470 19.97387 0.012944 0.005815 0.012841 7.02021 3.42558 15.51820 0.004523 0.009051 0.002814 0.88846 2.18409 14.50993 0.007582 -0.008134 -0.002232 3.47897 24.75765 19.97387 0.012944 0.005815 0.012841 ----------------------------------------------------------------------------------- total drift: -0.036459 0.022919 0.043985 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7647331253 eV energy without entropy= -1371.7647331253 energy(sigma->0) = -1371.76473313 d Force = 0.2842274E-02[ 0.208E-02, 0.361E-02] d Energy = 0.2915335E-02-0.731E-04 d Force = 0.2114674E+02[ 0.212E+02, 0.211E+02] d Ewald = 0.2114673E+02 0.126E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002915 1 .order -0.002842 -0.003609 -0.002075 (g-gl).g = 0.124E-01 g.g = 0.138E-01 gl.gl = 0.130E-01 g(Force) = 0.138E-01 g(Stress)= 0.000E+00 ortho = 0.679E-03 gamma = 0.95431 trial = 0.25065 opt step = 0.47119 (harmonic = 0.58964) maximal distance =0.01510252 next E = -1371.765696 (d E = -0.00388) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1037374E-03 (-0.1824323E+00) number of electron 1120.0000015 magnetization augmentation part 70.0629356 magnetization free energy = -0.135095328546E+04 energy without entropy= -0.135095328546E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3769622E-02 (-0.4093800E-02) number of electron 1120.0000015 magnetization augmentation part 70.0625295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8962 0.8962 free energy = -0.135095705508E+04 energy without entropy= -0.135095705508E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1684980E-03 (-0.7618033E-04) number of electron 1120.0000015 magnetization augmentation part 70.0627626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 1.0209 1.7736 free energy = -0.135095688658E+04 energy without entropy= -0.135095688658E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3395358E-04 (-0.7063616E-04) number of electron 1120.0000015 magnetization augmentation part 70.0631741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3077 2.0625 0.9304 0.9304 free energy = -0.135095685263E+04 energy without entropy= -0.135095685263E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4372530E-05 (-0.1327165E-04) number of electron 1120.0000015 magnetization augmentation part 70.0630078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3373 2.4610 1.0174 1.0174 0.8533 free energy = -0.135095684825E+04 energy without entropy= -0.135095684825E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2511297E-05 (-0.3200610E-05) number of electron 1120.0000015 magnetization augmentation part 70.0630078 magnetization free energy = -0.135095685077E+04 energy without entropy= -0.135095685077E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3784 2 -42.7519 3 -43.3784 4 -42.7787 5 -42.9076 6 -42.9792 7 -42.7108 8 -42.7519 9 -42.6181 10 -42.7787 11 -42.9076 12 -42.9743 13 -42.9792 14 -42.7108 15 -42.6181 16 -42.9743 17 -98.0548 18 -98.8061 19 -98.7423 20 -98.1363 21 -98.0548 22 -98.5735 23 -98.8064 24 -98.8061 25 -98.7423 26 -98.1363 27 -98.9134 28 -98.5735 29 -98.8064 30 -98.5327 31 -98.9134 32 -98.5327 33 -77.6651 34 -77.8592 35 -77.8787 36 -77.2054 37 -78.8802 38 -77.6651 39 -78.1294 40 -78.4637 41 -78.2959 42 -78.4771 43 -77.6630 44 -78.3348 45 -78.3908 46 -77.4630 47 -78.4212 48 -78.0508 49 -77.9723 50 -77.8592 51 -78.3122 52 -78.3796 53 -77.8787 54 -78.2423 55 -78.5726 56 -78.3595 57 -78.3258 58 -77.8107 59 -77.2054 60 -77.8939 61 -78.1351 62 -78.5637 63 -78.6113 64 -78.8722 65 -78.6394 66 -78.5607 67 -78.4426 68 -78.0827 69 -78.8802 70 -78.8166 71 -79.1777 72 -78.5894 73 -78.6965 74 -78.9025 75 -78.1440 76 -78.1294 77 -78.4637 78 -78.1333 79 -78.2959 80 -78.4771 81 -77.6630 82 -78.4878 83 -78.3348 84 -78.3908 85 -77.4630 86 -78.4467 87 -78.4212 88 -78.0508 89 -77.9723 90 -78.5540 91 -78.3122 92 -78.3796 93 -78.1403 94 -78.2423 95 -78.5726 96 -78.2509 97 -78.3595 98 -78.3258 99 -77.8107 100 -78.3955 101 -77.8939 102 -78.1351 103 -77.8706 104 -78.5637 105 -78.8163 106 -78.4914 107 -78.7405 108 -78.6113 109 -78.8722 110 -78.6394 111 -78.7480 112 -78.5607 113 -78.4426 114 -78.0827 115 -78.9296 116 -78.8166 117 -79.1777 118 -79.1577 119 -78.5894 120 -78.6965 121 -78.9025 122 -78.6664 123 -78.1440 124 -78.6772 125 -78.1333 126 -78.4878 127 -78.4467 128 -78.5540 129 -78.1403 130 -78.2509 131 -78.3955 132 -77.8706 133 -78.8163 134 -78.4914 135 -78.7405 136 -78.7480 137 -78.9296 138 -79.1577 139 -78.6664 140 -78.6772 141 -42.6159 142 -42.2065 143 -41.8580 144 -42.2552 145 -41.8739 146 -42.0996 147 -41.4492 148 -41.6251 149 -42.3937 150 -42.4248 151 -41.8203 152 -41.8932 153 -41.8115 154 -42.3219 155 -41.7991 156 -41.2296 157 -42.6159 158 -42.0786 159 -42.3975 160 -42.2065 161 -42.0949 162 -42.4369 163 -41.6519 164 -42.1447 165 -42.8755 166 -42.1240 167 -42.1138 168 -41.8071 169 -41.6283 170 -42.2558 171 -41.8580 172 -42.5863 173 -42.2552 174 -42.2549 175 -41.5078 176 -42.8962 177 -42.1736 178 -40.9484 179 -41.8739 180 -42.0996 181 -41.4492 182 -41.8133 183 -41.6251 184 -42.3937 185 -42.4248 186 -42.3296 187 -41.8203 188 -41.8932 189 -41.8115 190 -42.1844 191 -42.3219 192 -41.7991 193 -41.2296 194 -42.3428 195 -42.0786 196 -42.3975 197 -42.6092 198 -42.0949 199 -42.4369 200 -42.7564 201 -41.6519 202 -42.1447 203 -42.8755 204 -42.1765 205 -42.1240 206 -42.1138 207 -41.8071 208 -41.9633 209 -41.6283 210 -42.2300 211 -42.2558 212 -42.2663 213 -42.5863 214 -42.2549 215 -41.5078 216 -42.8962 217 -42.1736 218 -40.9484 219 -41.8133 220 -42.3296 221 -42.1844 222 -42.3428 223 -42.6092 224 -42.7564 225 -42.1765 226 -41.9633 227 -42.2300 228 -42.2663 229 -39.2633 230 -38.5803 231 -38.7819 232 -38.6721 233 -38.7863 234 -39.2633 235 -39.0663 236 -38.5803 237 -38.7857 238 -38.7819 239 -38.6721 240 -38.7863 241 -38.7894 242 -39.0663 243 -38.7857 244 -38.7894 245 -96.5627 246 -96.3850 247 -97.0233 248 -96.7172 249 -96.7026 250 -96.5627 251 -97.4018 252 -96.3850 253 -97.3017 254 -97.0233 255 -96.7172 256 -96.7026 257 -96.1533 258 -97.4018 259 -97.3017 260 -96.1533 E-fermi : -3.3861 XC(G=0): -4.1909 alpha+bet : -3.4415 Fermi energy: -3.3860771254 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9668 2.00000 2 -31.9668 2.00000 3 -31.7847 2.00000 4 -31.7847 2.00000 5 -31.5248 2.00000 6 -31.5248 2.00000 7 -31.5207 2.00000 8 -31.5207 2.00000 9 -31.5115 2.00000 10 -31.5115 2.00000 11 -31.5105 2.00000 12 -31.5105 2.00000 13 -31.3952 2.00000 14 -31.3952 2.00000 15 -31.3018 2.00000 16 -31.3018 2.00000 17 -27.3040 2.00000 18 -27.3040 2.00000 19 -27.2320 2.00000 20 -27.2320 2.00000 21 -27.1935 2.00000 22 -27.1935 2.00000 23 -27.0839 2.00000 24 -27.0839 2.00000 25 -26.9667 2.00000 26 -26.9667 2.00000 27 -26.9004 2.00000 28 -26.9004 2.00000 29 -26.4950 2.00000 30 -26.4950 2.00000 31 -26.3938 2.00000 32 -26.3938 2.00000 33 -23.8330 2.00000 34 -23.8330 2.00000 35 -23.8145 2.00000 36 -23.8145 2.00000 37 -23.6965 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6.12074 12.95185 10.61548 -0.013567 -0.001480 0.003410 1.65504 11.60553 11.59799 0.002244 -0.004061 0.008249 1.33951 11.70189 13.12432 -0.000235 -0.007691 -0.003785 6.99892 7.12600 11.26053 0.024653 0.013429 0.010981 0.79894 18.19686 14.10034 -0.006030 -0.004277 -0.014032 7.09531 0.44544 20.48765 0.004640 -0.018903 0.002259 7.71707 8.41089 11.85505 -0.009003 -0.002321 -0.011031 0.01322 16.89596 13.64570 -0.001280 0.001286 0.003395 7.58084 1.93421 20.93834 0.005650 0.026667 0.000412 2.63868 7.78195 16.54132 -0.017181 -0.001278 0.014427 5.04209 17.62814 8.84970 -0.005595 0.006903 0.008510 2.55793 5.55083 19.70022 0.023740 -0.021189 -0.014764 1.56009 8.16460 17.61639 0.020529 0.004668 0.016452 6.45756 17.30023 8.30136 -0.020070 -0.004571 0.004609 1.38902 5.33897 20.67559 0.009758 -0.013350 0.013018 8.71945 0.55400 10.68389 -0.005276 0.015208 -0.015367 7.48192 10.67515 13.39171 -0.000084 0.017855 0.005755 -0.89849 15.17268 11.24621 -0.049833 0.005069 0.011377 7.17530 0.21889 10.61548 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0.008348 5.94436 19.85895 11.26053 0.024653 0.013429 0.010981 1.85350 5.46391 14.10034 -0.006030 -0.004277 -0.014032 6.04075 13.17839 20.48765 0.004640 -0.018903 0.002259 0.60518 14.95216 17.73691 0.007313 0.015170 0.030943 6.66251 21.14385 11.85505 -0.009003 -0.002321 -0.011031 1.06778 4.16300 13.64570 -0.001280 0.001286 0.003395 6.52629 14.66717 20.93834 0.005650 0.026667 0.000412 -0.20221 14.31791 16.52099 -0.020609 -0.017214 -0.012622 1.58412 20.51490 16.54132 -0.017181 -0.001278 0.014427 6.09665 4.89518 8.84970 -0.005595 0.006903 0.008510 1.50337 18.28378 19.70022 0.023740 -0.021189 -0.014764 4.80309 10.39725 18.27210 0.025168 -0.008674 -0.003857 0.50553 20.89756 17.61639 0.020529 0.004668 0.016452 7.51212 4.56727 8.30136 -0.020070 -0.004571 0.004609 0.33446 18.07193 20.67559 0.009758 -0.013350 0.013018 6.26951 9.89968 18.46968 -0.016297 0.011390 0.005626 6.42736 23.40811 13.39171 -0.000084 0.017855 0.005755 0.15606 2.43972 11.24621 -0.049833 0.005069 0.011377 -0.50858 11.61806 15.38067 0.005545 -0.006170 -0.009645 4.90953 23.60888 13.58664 0.013426 -0.003864 -0.007273 0.98693 1.72045 12.42237 -0.007678 -0.009972 -0.017092 0.63228 12.63923 15.01774 0.004832 -0.021369 0.006810 0.01506 21.21605 11.80198 -0.004997 0.016460 -0.019975 7.76763 4.28850 13.82711 -0.003423 0.003305 0.004242 -0.45447 13.89840 21.17544 -0.000262 0.020591 0.008794 6.56447 14.58239 16.77339 0.004923 -0.004824 -0.002378 0.20247 21.07283 13.34049 0.001017 0.003317 0.019077 7.39740 4.20849 12.30296 0.006091 -0.002620 -0.003849 -0.14081 15.31162 20.57440 -0.000562 -0.010928 0.030560 6.19921 13.06542 16.99875 -0.000612 0.006422 0.004338 1.14145 20.94990 9.05187 0.011895 0.002213 0.002719 5.05744 17.48870 16.88535 0.018003 0.002356 0.006780 1.82165 19.91641 8.07436 -0.012798 0.000352 -0.007067 3.61705 17.99804 17.26653 -0.015084 0.000466 0.008754 6.84559 1.50558 13.79431 -0.008523 0.001462 -0.007196 7.35253 0.01681 13.75325 -0.020639 0.014148 -0.006983 6.09224 6.44593 18.43964 0.005719 -0.001741 -0.013115 1.00030 8.81099 19.74746 -0.002370 -0.003613 0.030816 5.81005 8.01539 18.49817 0.003823 0.005575 -0.005906 1.25585 7.18170 19.94289 0.020662 0.018787 0.008348 1.65974 2.21920 17.73691 0.007313 0.015170 0.030943 0.85235 1.58495 16.52099 -0.020609 -0.017214 -0.012622 3.74853 23.13021 18.27210 0.025168 -0.008674 -0.003857 5.21495 22.63264 18.46968 -0.016297 0.011390 0.005626 -1.56314 24.35102 15.38067 0.005545 -0.006170 -0.009645 -0.42228 25.37218 15.01774 0.004832 -0.021369 0.006810 7.61903 1.84944 16.77339 0.004923 -0.004824 -0.002378 7.25376 0.33246 16.99875 -0.000612 0.006422 0.004338 6.11200 4.75574 16.88535 0.018003 0.002356 0.006780 4.67161 5.26508 17.26653 -0.015084 0.000466 0.008754 8.90024 7.92621 9.18984 -0.003950 -0.020766 0.003416 4.73833 9.90551 10.31918 0.000644 0.001829 -0.002318 5.82094 6.65114 14.08644 -0.004388 0.002428 0.008494 1.92247 18.97577 11.22180 -0.004078 0.006492 0.004583 5.74780 2.55891 18.91133 -0.011006 -0.004963 -0.011080 7.84568 20.65916 9.18984 -0.003950 -0.020766 0.003416 -0.80307 17.44866 16.65644 -0.007760 0.006895 0.009098 3.68377 22.63846 10.31918 0.000644 0.001829 -0.002318 2.79859 15.68371 15.32589 -0.000816 -0.007761 -0.007432 4.76638 19.38409 14.08644 -0.004388 0.002428 0.008494 2.97703 6.24282 11.22180 -0.004078 0.006492 0.004583 4.69324 15.29187 18.91133 -0.011006 -0.004963 -0.011080 1.80871 12.69106 18.98204 0.009283 -0.000637 -0.008443 0.25149 4.71571 16.65644 -0.007760 0.006895 0.009098 3.85315 2.95075 15.32589 -0.000816 -0.007761 -0.007432 0.75415 25.42402 18.98204 0.009283 -0.000637 -0.008443 1.61926 9.74940 10.34518 -0.004669 -0.004322 0.002616 7.71812 10.31027 11.25029 0.000091 -0.001548 -0.002731 3.09529 5.99968 15.61590 0.006441 -0.007636 0.005792 4.68474 19.64903 9.66124 0.005178 0.010252 -0.010015 2.83269 3.61438 18.35487 -0.008352 0.000576 0.002497 0.56471 22.48236 10.34518 -0.004669 -0.004322 0.002616 5.96595 16.15739 15.51813 0.004149 0.010324 0.004094 6.66356 23.04323 11.25029 0.000091 -0.001548 -0.002731 -0.16610 14.91728 14.51077 0.007835 -0.009268 -0.002230 2.04074 18.73263 15.61590 0.006441 -0.007636 0.005792 5.73930 6.91607 9.66124 0.005178 0.010252 -0.010015 1.77813 16.34734 18.35487 -0.008352 0.000576 0.002497 4.53414 12.02565 19.97396 0.012108 0.004210 0.013591 7.02051 3.42443 15.51813 0.004149 0.010324 0.004094 0.88846 2.18433 14.51077 0.007835 -0.009268 -0.002230 3.47958 24.75860 19.97396 0.012108 0.004210 0.013591 ----------------------------------------------------------------------------------- total drift: -0.045703 0.025541 0.056798 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7661379168 eV energy without entropy= -1371.7661379168 energy(sigma->0) = -1371.76613792 d Force = 0.1312348E-02[ 0.799E-03, 0.183E-02] d Energy = 0.1404791E-02-0.924E-04 d Force = 0.1866746E+02[ 0.187E+02, 0.186E+02] d Ewald = 0.1866745E+02 0.840E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.9962400E-02 (-0.7293257E+00) number of electron 1120.0000014 magnetization augmentation part 70.0698868 magnetization free energy = -0.135094688585E+04 energy without entropy= -0.135094688585E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1505079E-01 (-0.1631807E-01) number of electron 1120.0000014 magnetization augmentation part 70.0695304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8951 0.8951 free energy = -0.135096193664E+04 energy without entropy= -0.135096193664E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6900270E-03 (-0.3058969E-03) number of electron 1120.0000014 magnetization augmentation part 70.0696063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 1.0231 1.7591 free energy = -0.135096124661E+04 energy without entropy= -0.135096124661E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1607287E-03 (-0.2865125E-03) number of electron 1120.0000014 magnetization augmentation part 70.0700645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3028 2.0506 0.9289 0.9289 free energy = -0.135096108588E+04 energy without entropy= -0.135096108588E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1928331E-04 (-0.5378232E-04) number of electron 1120.0000014 magnetization augmentation part 70.0698594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 2.4511 1.0145 1.0145 0.8532 free energy = -0.135096106660E+04 energy without entropy= -0.135096106660E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.9166994E-05 (-0.1325709E-04) number of electron 1120.0000014 magnetization augmentation part 70.0695924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 2.4828 0.9368 0.9368 1.0580 1.0580 free energy = -0.135096107577E+04 energy without entropy= -0.135096107577E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3231922E-05 (-0.6351604E-06) number of electron 1120.0000014 magnetization augmentation part 70.0695924 magnetization free energy = -0.135096107900E+04 energy without entropy= -0.135096107900E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3754 2 -42.7492 3 -43.3754 4 -42.7772 5 -42.9030 6 -42.9828 7 -42.7023 8 -42.7492 9 -42.6181 10 -42.7772 11 -42.9030 12 -42.9709 13 -42.9828 14 -42.7023 15 -42.6181 16 -42.9709 17 -98.0511 18 -98.7985 19 -98.7388 20 -98.1333 21 -98.0511 22 -98.5658 23 -98.7983 24 -98.7985 25 -98.7388 26 -98.1333 27 -98.9136 28 -98.5658 29 -98.7983 30 -98.5274 31 -98.9136 32 -98.5274 33 -77.6590 34 -77.8510 35 -77.8748 36 -77.2094 37 -78.8797 38 -77.6590 39 -78.1241 40 -78.4600 41 -78.2869 42 -78.4698 43 -77.6628 44 -78.3332 45 -78.3955 46 -77.4583 47 -78.4090 48 -78.0403 49 -77.9767 50 -77.8510 51 -78.3061 52 -78.3649 53 -77.8748 54 -78.2317 55 -78.5649 56 -78.3552 57 -78.3278 58 -77.8047 59 -77.2094 60 -77.8902 61 -78.1309 62 -78.5589 63 -78.6065 64 -78.8686 65 -78.6441 66 -78.5547 67 -78.4347 68 -78.0913 69 -78.8797 70 -78.8129 71 -79.1776 72 -78.5876 73 -78.6928 74 -78.9072 75 -78.1431 76 -78.1241 77 -78.4600 78 -78.1342 79 -78.2869 80 -78.4698 81 -77.6628 82 -78.4869 83 -78.3332 84 -78.3955 85 -77.4583 86 -78.4556 87 -78.4090 88 -78.0403 89 -77.9767 90 -78.5499 91 -78.3061 92 -78.3649 93 -78.1265 94 -78.2317 95 -78.5649 96 -78.2469 97 -78.3552 98 -78.3278 99 -77.8047 100 -78.3928 101 -77.8902 102 -78.1309 103 -77.8672 104 -78.5589 105 -78.8046 106 -78.4934 107 -78.7602 108 -78.6065 109 -78.8686 110 -78.6441 111 -78.7477 112 -78.5547 113 -78.4347 114 -78.0913 115 -78.9296 116 -78.8129 117 -79.1776 118 -79.1509 119 -78.5876 120 -78.6928 121 -78.9072 122 -78.6620 123 -78.1431 124 -78.6782 125 -78.1342 126 -78.4869 127 -78.4556 128 -78.5499 129 -78.1265 130 -78.2469 131 -78.3928 132 -77.8672 133 -78.8046 134 -78.4934 135 -78.7602 136 -78.7477 137 -78.9296 138 -79.1509 139 -78.6620 140 -78.6782 141 -42.6119 142 -42.2036 143 -41.8658 144 -42.2533 145 -41.8564 146 -42.0902 147 -41.4564 148 -41.6256 149 -42.3960 150 -42.4304 151 -41.8149 152 -41.9004 153 -41.8276 154 -42.3080 155 -41.7768 156 -41.2439 157 -42.6119 158 -42.0701 159 -42.4008 160 -42.2036 161 -42.0846 162 -42.4353 163 -41.6561 164 -42.1462 165 -42.8760 166 -42.1262 167 -42.1041 168 -41.8174 169 -41.6307 170 -42.2584 171 -41.8658 172 -42.5711 173 -42.2533 174 -42.2251 175 -41.5100 176 -42.9235 177 -42.1750 178 -40.9596 179 -41.8564 180 -42.0902 181 -41.4564 182 -41.8195 183 -41.6256 184 -42.3960 185 -42.4304 186 -42.3294 187 -41.8149 188 -41.9004 189 -41.8276 190 -42.1814 191 -42.3080 192 -41.7768 193 -41.2439 194 -42.3448 195 -42.0701 196 -42.4008 197 -42.5933 198 -42.0846 199 -42.4353 200 -42.7348 201 -41.6561 202 -42.1462 203 -42.8760 204 -42.1710 205 -42.1262 206 -42.1041 207 -41.8174 208 -41.9591 209 -41.6307 210 -42.2338 211 -42.2584 212 -42.2663 213 -42.5711 214 -42.2251 215 -41.5100 216 -42.9235 217 -42.1750 218 -40.9596 219 -41.8195 220 -42.3294 221 -42.1814 222 -42.3448 223 -42.5933 224 -42.7348 225 -42.1710 226 -41.9591 227 -42.2338 228 -42.2663 229 -39.2569 230 -38.5778 231 -38.7781 232 -38.6717 233 -38.7866 234 -39.2569 235 -39.0619 236 -38.5778 237 -38.7803 238 -38.7781 239 -38.6717 240 -38.7866 241 -38.7922 242 -39.0619 243 -38.7803 244 -38.7922 245 -96.5571 246 -96.3824 247 -97.0193 248 -96.7136 249 -96.7019 250 -96.5571 251 -97.3972 252 -96.3824 253 -97.3006 254 -97.0193 255 -96.7136 256 -96.7019 257 -96.1550 258 -97.3972 259 -97.3006 260 -96.1550 E-fermi : -3.3834 XC(G=0): -4.1941 alpha+bet : -3.4415 Fermi energy: -3.3833850543 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9605 2.00000 2 -31.9605 2.00000 3 -31.7803 2.00000 4 -31.7803 2.00000 5 -31.5267 2.00000 6 -31.5267 2.00000 7 -31.5168 2.00000 8 -31.5168 2.00000 9 -31.5113 2.00000 10 -31.5113 2.00000 11 -31.5067 2.00000 12 -31.5067 2.00000 13 -31.3947 2.00000 14 -31.3947 2.00000 15 -31.2992 2.00000 16 -31.2992 2.00000 17 -27.3053 2.00000 18 -27.3053 2.00000 19 -27.2295 2.00000 20 -27.2295 2.00000 21 -27.1934 2.00000 22 -27.1934 2.00000 23 -27.0857 2.00000 24 -27.0857 2.00000 25 -26.9659 2.00000 26 -26.9659 2.00000 27 -26.8999 2.00000 28 -26.8999 2.00000 29 -26.5027 2.00000 30 -26.5026 2.00000 31 -26.3944 2.00000 32 -26.3944 2.00000 33 -23.8227 2.00000 34 -23.8226 2.00000 35 -23.8117 2.00000 36 -23.8115 2.00000 37 -23.6926 2.00000 38 -23.6920 2.00000 39 -23.6710 2.00000 40 -23.6708 2.00000 41 -23.6294 2.00000 42 -23.6283 2.00000 43 -23.5325 2.00000 44 -23.5320 2.00000 45 -23.4958 2.00000 46 -23.4954 2.00000 47 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-0.025558 7.09762 0.44619 20.48910 -0.001256 -0.023080 0.001707 7.71599 8.40761 11.85596 -0.005308 0.013188 -0.009295 0.01355 16.89583 13.64630 -0.003791 -0.015312 0.006916 7.58229 1.93506 20.93910 0.004038 0.037501 0.004923 2.63618 7.77984 16.54308 -0.017243 -0.002403 0.015375 5.04101 17.62944 8.84785 -0.033391 0.046614 0.025324 2.55899 5.55214 19.70015 0.044708 -0.040997 -0.038853 1.57079 8.17045 17.63053 0.028463 0.010439 0.004783 6.45621 17.30107 8.29857 -0.063678 -0.022921 0.017787 1.39095 5.33968 20.67469 -0.012814 -0.037917 0.025288 8.71743 0.56317 10.68713 -0.015539 0.017779 -0.023838 7.48010 10.67235 13.39012 0.000325 0.020539 0.005239 -0.90150 15.17871 11.24656 -0.065688 0.016420 0.006171 7.17550 0.21936 10.61201 -0.013609 0.005542 0.000362 5.96256 10.87588 13.58823 0.028710 0.000895 -0.003552 -0.07400 14.46177 12.42563 -0.001201 -0.014249 -0.006064 1.07018 8.48062 11.80216 -0.001280 0.031739 -0.030845 6.71428 17.01774 13.82595 -0.006322 -0.003487 0.022498 0.60272 1.16732 21.17616 0.008020 0.024837 -0.001587 1.25663 8.33761 13.34064 0.008841 0.016606 0.033812 6.34188 16.93926 12.30229 0.016915 0.006244 0.006884 0.91569 2.57926 20.57379 0.003263 0.012755 0.033425 2.19308 8.21598 9.04881 0.014515 0.019047 0.007362 2.86634 7.18398 8.06513 -0.005765 0.000594 -0.012067 0.60058 24.33873 11.59773 -0.001580 -0.025317 -0.024547 5.79027 14.23665 13.79874 -0.010846 -0.008586 -0.014689 0.28550 24.43290 13.12307 -0.007342 -0.014391 0.010400 6.30114 12.74840 13.75049 -0.066827 0.060147 -0.040640 5.03825 19.17808 18.44034 0.005340 -0.000826 -0.018055 -0.05713 21.54351 19.75788 0.009752 0.028216 0.037359 4.75637 20.74824 18.49816 0.007061 -0.001750 -0.008253 0.20307 19.91405 19.93984 0.017421 0.021893 0.011900 5.94278 19.85714 11.25956 0.048361 0.019743 0.036182 1.85331 5.46459 14.09926 -0.016357 -0.012162 -0.025558 6.04306 13.17914 20.48910 -0.001256 -0.023080 0.001707 0.60671 14.95203 17.73833 0.015138 0.032586 0.030198 6.66143 21.14057 11.85596 -0.005308 0.013188 -0.009295 1.06810 4.16287 13.64630 -0.003791 -0.015312 0.006916 6.52773 14.66801 20.93910 0.004038 0.037501 0.004923 -0.20069 14.31688 16.52224 -0.019620 -0.011586 -0.011217 1.58162 20.51280 16.54308 -0.017243 -0.002403 0.015375 6.09556 4.89649 8.84785 -0.033391 0.046614 0.025324 1.50443 18.28509 19.70015 0.044708 -0.040997 -0.038853 4.80284 10.39634 18.27074 0.042880 -0.021551 -0.017347 0.51623 20.90341 17.63053 0.028463 0.010439 0.004783 7.51076 4.56811 8.29857 -0.063678 -0.022921 0.017787 0.33639 18.07264 20.67469 -0.012814 -0.037917 0.025288 6.26936 9.89960 18.47077 -0.005522 0.016841 0.003669 6.42554 23.40530 13.39012 0.000325 0.020539 0.005239 0.15306 2.44575 11.24656 -0.065688 0.016420 0.006171 -0.50861 11.61697 15.38034 0.043278 -0.005662 -0.025045 4.90800 23.60883 13.58823 0.028710 0.000895 -0.003552 0.98056 1.72881 12.42563 -0.001201 -0.014249 -0.006064 0.63272 12.63891 15.01630 -0.005662 -0.079769 0.006678 0.01562 21.21357 11.80216 -0.001280 0.031739 -0.030845 7.76884 4.28478 13.82595 -0.006322 -0.003487 0.022498 -0.45183 13.90027 21.17616 0.008020 0.024837 -0.001587 6.56476 14.58237 16.77546 0.004385 -0.009373 -0.004264 0.20208 21.07057 13.34064 0.008841 0.016606 0.033812 7.39643 4.20630 12.30229 0.016915 0.006244 0.006884 -0.13887 15.31221 20.57379 0.003263 0.012755 0.033425 6.20052 13.06458 17.00099 0.002097 0.015338 0.003738 1.13852 20.94894 9.04881 0.014515 0.019047 0.007362 5.05894 17.48712 16.88626 0.024210 -0.001976 -0.004817 1.81178 19.91694 8.06513 -0.005765 0.000594 -0.012067 3.61822 17.99541 17.26833 -0.007749 -0.000386 0.009951 6.84483 1.50369 13.79874 -0.010846 -0.008586 -0.014689 7.35570 0.01544 13.75049 -0.066827 0.060147 -0.040640 6.09281 6.44512 18.44034 0.005340 -0.000826 -0.018055 0.99743 8.81055 19.75788 0.009752 0.028216 0.037359 5.81093 8.01529 18.49816 0.007061 -0.001750 -0.008253 1.25763 7.18109 19.93984 0.017421 0.021893 0.011900 1.66127 2.21907 17.73833 0.015138 0.032586 0.030198 0.85387 1.58392 16.52224 -0.019620 -0.011586 -0.011217 3.74828 23.12930 18.27074 0.042880 -0.021551 -0.017347 5.21480 22.63255 18.47077 -0.005522 0.016841 0.003669 -1.56317 24.34992 15.38034 0.043278 -0.005662 -0.025045 -0.42184 25.37187 15.01630 -0.005662 -0.079769 0.006678 7.61932 1.84942 16.77546 0.004385 -0.009373 -0.004264 7.25508 0.33162 17.00099 0.002097 0.015338 0.003738 6.11350 4.75416 16.88626 0.024210 -0.001976 -0.004817 4.67278 5.26246 17.26833 -0.007749 -0.000386 0.009951 8.89890 7.92785 9.19060 -0.005877 -0.021405 0.002993 4.73892 9.90606 10.31951 -0.000159 0.002842 -0.002160 5.82036 6.65076 14.08637 -0.005274 0.000835 0.008055 1.92154 18.97682 11.21916 -0.002041 0.007332 0.006496 5.74936 2.55820 18.91343 -0.011724 -0.005479 -0.013257 7.84434 20.66080 9.19060 -0.005877 -0.021405 0.002993 -0.80228 17.44824 16.65667 -0.009545 0.006026 0.007457 3.68436 22.63901 10.31951 -0.000159 0.002842 -0.002160 2.79971 15.68326 15.32699 -0.001842 -0.008747 -0.009746 4.76580 19.38371 14.08637 -0.005274 0.000835 0.008055 2.97609 6.24386 11.21916 -0.002041 0.007332 0.006496 4.69480 15.29115 18.91343 -0.011724 -0.005479 -0.013257 1.81010 12.69111 18.98174 0.009716 -0.000576 -0.009801 0.25227 4.71529 16.65667 -0.009545 0.006026 0.007457 3.85427 2.95030 15.32699 -0.001842 -0.008747 -0.009746 0.75555 25.42406 18.98174 0.009716 -0.000576 -0.009801 1.62023 9.74739 10.34504 -0.003843 -0.004940 0.001505 7.71872 10.30702 11.25255 -0.001685 0.001956 -0.004426 3.09498 5.99924 15.61558 0.004266 -0.005667 0.007134 4.68401 19.64951 9.66115 0.007090 0.013825 -0.007052 2.83357 3.61485 18.35596 -0.003390 0.001697 0.003925 0.56567 22.48035 10.34504 -0.003843 -0.004940 0.001505 5.96657 16.15509 15.51798 0.002810 0.010922 0.005714 6.66416 23.03998 11.25255 -0.001685 0.001956 -0.004426 -0.16611 14.91776 14.51245 0.009019 -0.012986 -0.000509 2.04042 18.73219 15.61558 0.004266 -0.005667 0.007134 5.73856 6.91656 9.66115 0.007090 0.013825 -0.007052 1.77901 16.34780 18.35596 -0.003390 0.001697 0.003925 4.53536 12.02755 19.97414 0.012542 0.003666 0.015674 7.02113 3.42213 15.51798 0.002810 0.010922 0.005714 0.88845 2.18480 14.51245 0.009019 -0.012986 -0.000509 3.48081 24.76051 19.97414 0.012542 0.003666 0.015674 ----------------------------------------------------------------------------------- total drift: -0.042276 0.009083 0.036561 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7658146984 eV energy without entropy= -1371.7658146984 energy(sigma->0) = -1371.76581470 d Force =-0.4554129E-03[-0.251E-02, 0.160E-02] d Energy =-0.3232184E-03-0.132E-03 d Force = 0.3750773E+02[ 0.376E+02, 0.374E+02] d Ewald = 0.3750768E+02 0.459E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7365665E-02 (-0.2715840E+00) number of electron 1120.0000014 magnetization augmentation part 70.0657398 magnetization free energy = -0.135095371010E+04 energy without entropy= -0.135095371010E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5575270E-02 (-0.6050067E-02) number of electron 1120.0000014 magnetization augmentation part 70.0667753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 0.8846 free energy = -0.135095928537E+04 energy without entropy= -0.135095928537E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2445992E-03 (-0.1113640E-03) number of electron 1120.0000014 magnetization augmentation part 70.0658986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 1.0274 1.7598 free energy = -0.135095904077E+04 energy without entropy= -0.135095904077E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3219304E-04 (-0.1071023E-03) number of electron 1120.0000014 magnetization augmentation part 70.0651294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 2.0597 0.9371 0.9371 free energy = -0.135095900858E+04 energy without entropy= -0.135095900858E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1837630E-05 (-0.1975346E-04) number of electron 1120.0000014 magnetization augmentation part 70.0653914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 2.4722 1.0200 1.0200 0.8577 free energy = -0.135095900674E+04 energy without entropy= -0.135095900674E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5704132E-05 (-0.4655358E-05) number of electron 1120.0000014 magnetization augmentation part 70.0653914 magnetization free energy = -0.135095901245E+04 energy without entropy= -0.135095901245E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3758 2 -42.7493 3 -43.3758 4 -42.7771 5 -42.9040 6 -42.9818 7 -42.7055 8 -42.7493 9 -42.6179 10 -42.7771 11 -42.9040 12 -42.9718 13 -42.9818 14 -42.7055 15 -42.6179 16 -42.9718 17 -98.0523 18 -98.8023 19 -98.7394 20 -98.1358 21 -98.0523 22 -98.5691 23 -98.8017 24 -98.8023 25 -98.7394 26 -98.1358 27 -98.9136 28 -98.5691 29 -98.8017 30 -98.5295 31 -98.9136 32 -98.5295 33 -77.6617 34 -77.8548 35 -77.8755 36 -77.2059 37 -78.8785 38 -77.6617 39 -78.1256 40 -78.4604 41 -78.2915 42 -78.4725 43 -77.6633 44 -78.3332 45 -78.3917 46 -77.4617 47 -78.4161 48 -78.0444 49 -77.9747 50 -77.8548 51 -78.3081 52 -78.3722 53 -77.8755 54 -78.2368 55 -78.5684 56 -78.3561 57 -78.3251 58 -77.8086 59 -77.2059 60 -77.8908 61 -78.1316 62 -78.5603 63 -78.6074 64 -78.8694 65 -78.6412 66 -78.5579 67 -78.4374 68 -78.0877 69 -78.8785 70 -78.8134 71 -79.1770 72 -78.5869 73 -78.6937 74 -78.9045 75 -78.1421 76 -78.1256 77 -78.4604 78 -78.1328 79 -78.2915 80 -78.4725 81 -77.6633 82 -78.4876 83 -78.3332 84 -78.3917 85 -77.4617 86 -78.4503 87 -78.4161 88 -78.0444 89 -77.9747 90 -78.5529 91 -78.3081 92 -78.3722 93 -78.1335 94 -78.2368 95 -78.5684 96 -78.2478 97 -78.3561 98 -78.3251 99 -77.8086 100 -78.3948 101 -77.8908 102 -78.1316 103 -77.8684 104 -78.5603 105 -78.8099 106 -78.4927 107 -78.7511 108 -78.6074 109 -78.8694 110 -78.6412 111 -78.7476 112 -78.5579 113 -78.4374 114 -78.0877 115 -78.9297 116 -78.8134 117 -79.1770 118 -79.1535 119 -78.5869 120 -78.6937 121 -78.9045 122 -78.6637 123 -78.1421 124 -78.6769 125 -78.1328 126 -78.4876 127 -78.4503 128 -78.5529 129 -78.1335 130 -78.2478 131 -78.3948 132 -77.8684 133 -78.8099 134 -78.4927 135 -78.7511 136 -78.7476 137 -78.9297 138 -79.1535 139 -78.6637 140 -78.6769 141 -42.6128 142 -42.2039 143 -41.8593 144 -42.2525 145 -41.8653 146 -42.0945 147 -41.4520 148 -41.6230 149 -42.3936 150 -42.4272 151 -41.8176 152 -41.8941 153 -41.8198 154 -42.3165 155 -41.7876 156 -41.2368 157 -42.6128 158 -42.0736 159 -42.3987 160 -42.2039 161 -42.0890 162 -42.4356 163 -41.6517 164 -42.1439 165 -42.8755 166 -42.1231 167 -42.1086 168 -41.8116 169 -41.6277 170 -42.2555 171 -41.8593 172 -42.5786 173 -42.2525 174 -42.2411 175 -41.5091 176 -42.9114 177 -42.1746 178 -40.9558 179 -41.8653 180 -42.0945 181 -41.4520 182 -41.8157 183 -41.6230 184 -42.3936 185 -42.4272 186 -42.3286 187 -41.8176 188 -41.8941 189 -41.8198 190 -42.1831 191 -42.3165 192 -41.7876 193 -41.2368 194 -42.3441 195 -42.0736 196 -42.3987 197 -42.6016 198 -42.0890 199 -42.4356 200 -42.7463 201 -41.6517 202 -42.1439 203 -42.8755 204 -42.1730 205 -42.1231 206 -42.1086 207 -41.8116 208 -41.9604 209 -41.6277 210 -42.2310 211 -42.2555 212 -42.2652 213 -42.5786 214 -42.2411 215 -41.5091 216 -42.9114 217 -42.1746 218 -40.9558 219 -41.8157 220 -42.3286 221 -42.1831 222 -42.3441 223 -42.6016 224 -42.7463 225 -42.1730 226 -41.9604 227 -42.2310 228 -42.2652 229 -39.2585 230 -38.5778 231 -38.7786 232 -38.6705 233 -38.7858 234 -39.2585 235 -39.0634 236 -38.5778 237 -38.7821 238 -38.7786 239 -38.6705 240 -38.7858 241 -38.7910 242 -39.0634 243 -38.7821 244 -38.7910 245 -96.5589 246 -96.3821 247 -97.0206 248 -96.7138 249 -96.7021 250 -96.5589 251 -97.3987 252 -96.3821 253 -97.3000 254 -97.0206 255 -96.7138 256 -96.7021 257 -96.1545 258 -97.3987 259 -97.3000 260 -96.1545 E-fermi : -3.3848 XC(G=0): -4.1934 alpha+bet : -3.4415 Fermi energy: -3.3847570127 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9621 2.00000 2 -31.9621 2.00000 3 -31.7818 2.00000 4 -31.7818 2.00000 5 -31.5256 2.00000 6 -31.5256 2.00000 7 -31.5180 2.00000 8 -31.5180 2.00000 9 -31.5110 2.00000 10 -31.5110 2.00000 11 -31.5072 2.00000 12 -31.5072 2.00000 13 -31.3936 2.00000 14 -31.3936 2.00000 15 -31.2992 2.00000 16 -31.2992 2.00000 17 -27.3047 2.00000 18 -27.3047 2.00000 19 -27.2293 2.00000 20 -27.2293 2.00000 21 -27.1925 2.00000 22 -27.1925 2.00000 23 -27.0830 2.00000 24 -27.0830 2.00000 25 -26.9649 2.00000 26 -26.9649 2.00000 27 -26.8988 2.00000 28 -26.8988 2.00000 29 -26.4985 2.00000 30 -26.4985 2.00000 31 -26.3929 2.00000 32 -26.3929 2.00000 33 -23.8267 2.00000 34 -23.8266 2.00000 35 -23.8137 2.00000 36 -23.8136 2.00000 37 -23.6943 2.00000 38 -23.6938 2.00000 39 -23.6754 2.00000 40 -23.6752 2.00000 41 -23.6262 2.00000 42 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11.70113 13.12383 -0.002811 -0.010396 0.001558 6.99830 7.12529 11.26016 0.033979 0.015869 0.020964 0.79887 18.19713 14.09992 -0.010089 -0.007351 -0.018521 7.09621 0.44573 20.48821 0.002634 -0.020274 0.002107 7.71665 8.40962 11.85540 -0.007674 0.003625 -0.010233 0.01335 16.89591 13.64593 -0.002169 -0.005030 0.004824 7.58141 1.93454 20.93864 0.005027 0.030747 0.002114 2.63771 7.78113 16.54200 -0.017047 -0.002051 0.014310 5.04167 17.62864 8.84898 -0.016177 0.022103 0.014993 2.55834 5.55134 19.70019 0.031926 -0.029061 -0.024315 1.56425 8.16688 17.62189 0.023010 0.006435 0.012178 6.45703 17.30055 8.30027 -0.036919 -0.011608 0.009636 1.38977 5.33925 20.67524 0.000664 -0.023463 0.017835 8.71866 0.55757 10.68515 -0.008491 0.016050 -0.018380 7.48121 10.67406 13.39109 0.000160 0.018746 0.005312 -0.89966 15.17502 11.24635 -0.055859 0.009247 0.009485 7.17538 0.21908 10.61413 -0.013734 0.001258 0.002325 5.96349 10.87591 13.58726 0.019324 -0.001987 -0.005803 -0.07011 14.45665 12.42364 -0.005232 -0.011723 -0.013203 1.06984 8.48213 11.80205 -0.003573 0.022434 -0.024202 6.71354 17.02001 13.82666 -0.004580 0.000720 0.011192 0.60111 1.16618 21.17572 0.002896 0.022356 0.004885 1.25688 8.33900 13.34055 0.004068 0.008448 0.024843 6.34247 16.94059 12.30270 0.010088 0.000816 0.000329 0.91450 2.57890 20.57416 0.001020 -0.001824 0.031785 2.19487 8.21657 9.05068 0.012806 0.008864 0.004905 2.87237 7.18366 8.07077 -0.010011 0.000155 -0.009230 0.60052 24.33858 11.59789 0.000768 -0.012239 -0.004209 5.79073 14.23780 13.79604 -0.009559 -0.002353 -0.009965 0.28517 24.43409 13.12383 -0.002811 -0.010396 0.001558 6.29920 12.74923 13.75217 -0.038590 0.031932 -0.019962 5.03791 19.17857 18.43992 0.005521 -0.001721 -0.015339 -0.05537 21.54377 19.75151 0.003230 0.010459 0.033699 4.75584 20.74831 18.49817 0.005092 0.002826 -0.007028 0.20199 19.91442 19.94171 0.019885 0.019335 0.009832 5.94374 19.85825 11.26016 0.033979 0.015869 0.020964 1.85342 5.46417 14.09992 -0.010089 -0.007351 -0.018521 6.04165 13.17869 20.48821 0.002634 -0.020274 0.002107 0.60578 14.95211 17.73746 0.010252 0.021673 0.030634 6.66209 21.14257 11.85540 -0.007674 0.003625 -0.010233 1.06791 4.16295 13.64593 -0.002169 -0.005030 0.004824 6.52685 14.66749 20.93864 0.005027 0.030747 0.002114 -0.20161 14.31751 16.52148 -0.020316 -0.014997 -0.012459 1.58315 20.51408 16.54200 -0.017047 -0.002051 0.014310 6.09623 4.89569 8.84898 -0.016177 0.022103 0.014993 1.50379 18.28429 19.70019 0.031926 -0.029061 -0.024315 4.80299 10.39690 18.27157 0.031945 -0.013539 -0.009277 0.50970 20.89983 17.62189 0.023010 0.006435 0.012178 7.51159 4.56760 8.30027 -0.036919 -0.011608 0.009636 0.33521 18.07220 20.67524 0.000664 -0.023463 0.017835 6.26945 9.89965 18.47011 -0.012322 0.013525 0.004627 6.42665 23.40702 13.39109 0.000160 0.018746 0.005312 0.15490 2.44207 11.24635 -0.055859 0.009247 0.009485 -0.50859 11.61764 15.38054 0.020161 -0.005978 -0.015880 4.90894 23.60886 13.58726 0.019324 -0.001987 -0.005803 0.98445 1.72370 12.42364 -0.005232 -0.011723 -0.013203 0.63245 12.63911 15.01718 0.000887 -0.043894 0.006599 0.01528 21.21509 11.80205 -0.003573 0.022434 -0.024202 7.76810 4.28705 13.82666 -0.004580 0.000720 0.011192 -0.45344 13.89913 21.17572 0.002896 0.022356 0.004885 6.56458 14.58238 16.77419 0.004682 -0.006432 -0.003353 0.20232 21.07195 13.34055 0.004068 0.008448 0.024843 7.39702 4.20764 12.30270 0.010088 0.000816 0.000329 -0.14006 15.31185 20.57416 0.001020 -0.001824 0.031785 6.19972 13.06509 16.99962 0.000292 0.009790 0.003972 1.14031 20.94953 9.05068 0.012806 0.008864 0.004905 5.05803 17.48808 16.88570 0.020575 0.000611 0.002079 1.81781 19.91661 8.07077 -0.010011 0.000155 -0.009230 3.61751 17.99702 17.26723 -0.012295 -0.000015 0.009198 6.84529 1.50485 13.79604 -0.009559 -0.002353 -0.009965 7.35376 0.01628 13.75217 -0.038590 0.031932 -0.019962 6.09247 6.44562 18.43992 0.005521 -0.001721 -0.015339 0.99919 8.81082 19.75151 0.003230 0.010459 0.033699 5.81039 8.01535 18.49817 0.005092 0.002826 -0.007028 1.25655 7.18147 19.94171 0.019885 0.019335 0.009832 1.66034 2.21915 17.73746 0.010252 0.021673 0.030634 0.85294 1.58455 16.52148 -0.020316 -0.014997 -0.012459 3.74843 23.12985 18.27157 0.031945 -0.013539 -0.009277 5.21489 22.63261 18.47011 -0.012322 0.013525 0.004627 -1.56315 24.35059 15.38054 0.020161 -0.005978 -0.015880 -0.42211 25.37206 15.01718 0.000887 -0.043894 0.006599 7.61914 1.84943 16.77419 0.004682 -0.006432 -0.003353 7.25428 0.33214 16.99962 0.000292 0.009790 0.003972 6.11258 4.75513 16.88570 0.020575 0.000611 0.002079 4.67206 5.26406 17.26723 -0.012295 -0.000015 0.009198 8.89972 7.92685 9.19014 -0.005072 -0.020945 0.003504 4.73856 9.90572 10.31931 0.000757 0.002324 -0.002171 5.82071 6.65099 14.08641 -0.004626 0.002166 0.008050 1.92211 18.97618 11.22077 -0.003364 0.007441 0.005004 5.74841 2.55863 18.91215 -0.011334 -0.004876 -0.011902 7.84516 20.65980 9.19014 -0.005072 -0.020945 0.003504 -0.80276 17.44850 16.65653 -0.008326 0.006780 0.008026 3.68400 22.63868 10.31931 0.000757 0.002324 -0.002171 2.79903 15.68353 15.32632 -0.001352 -0.008216 -0.008526 4.76616 19.38395 14.08641 -0.004626 0.002166 0.008050 2.97667 6.24322 11.22077 -0.003364 0.007441 0.005004 4.69385 15.29159 18.91215 -0.011334 -0.004876 -0.011902 1.80925 12.69108 18.98192 0.009662 -0.000633 -0.009086 0.25180 4.71555 16.65653 -0.008326 0.006780 0.008026 3.85358 2.95058 15.32632 -0.001352 -0.008216 -0.008526 0.75470 25.42404 18.98192 0.009662 -0.000633 -0.009086 1.61964 9.74862 10.34513 -0.003894 -0.004701 0.001213 7.71836 10.30901 11.25117 -0.000836 0.000116 -0.003420 3.09517 5.99950 15.61577 0.005302 -0.006872 0.006660 4.68446 19.64922 9.66120 0.005380 0.011847 -0.008840 2.83303 3.61456 18.35529 -0.006729 0.001686 0.003342 0.56508 22.48158 10.34513 -0.003894 -0.004701 0.001213 5.96619 16.15649 15.51807 0.003958 0.011095 0.005342 6.66380 23.04196 11.25117 -0.000836 0.000116 -0.003420 -0.16611 14.91747 14.51142 0.008067 -0.010835 -0.000735 2.04061 18.73246 15.61577 0.005302 -0.006872 0.006660 5.73902 6.91626 9.66120 0.005380 0.011847 -0.008840 1.77848 16.34752 18.35529 -0.006729 0.001686 0.003342 4.53462 12.02639 19.97403 0.011682 0.003649 0.014490 7.02075 3.42354 15.51807 0.003958 0.011095 0.005342 0.88845 2.18451 14.51142 0.008067 -0.010835 -0.000735 3.48006 24.75934 19.97403 0.011682 0.003649 0.014490 ----------------------------------------------------------------------------------- total drift: -0.042112 0.023106 0.034425 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7665330741 eV energy without entropy= -1371.7665330741 energy(sigma->0) = -1371.76653307 d Force = 0.6453864E-03[-0.242E-03, 0.153E-02] d Energy = 0.7183757E-03-0.730E-04 d Force =-0.2294088E+02[-0.229E+02,-0.230E+02] d Ewald =-0.2294087E+02-0.108E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2074917E-03 (-0.3574677E+00) number of electron 1120.0000014 magnetization augmentation part 70.0672810 magnetization free energy = -0.135095879925E+04 energy without entropy= -0.135095879925E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7258309E-02 (-0.7960448E-02) number of electron 1120.0000014 magnetization augmentation part 70.0677011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8905 0.8905 free energy = -0.135096605756E+04 energy without entropy= -0.135096605756E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3118612E-03 (-0.1590369E-03) number of electron 1120.0000014 magnetization augmentation part 70.0674912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 1.0416 1.6077 free energy = -0.135096574570E+04 energy without entropy= -0.135096574570E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6908410E-04 (-0.1323025E-03) number of electron 1120.0000014 magnetization augmentation part 70.0672156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2840 1.9784 0.9368 0.9368 free energy = -0.135096567661E+04 energy without entropy= -0.135096567661E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.5656126E-05 (-0.2365722E-04) number of electron 1120.0000014 magnetization augmentation part 70.0672647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 2.4253 1.0255 1.0255 0.8369 free energy = -0.135096567096E+04 energy without entropy= -0.135096567096E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.5529902E-05 (-0.6054673E-05) number of electron 1120.0000014 magnetization augmentation part 70.0672647 magnetization free energy = -0.135096567649E+04 energy without entropy= -0.135096567649E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3738 2 -42.7471 3 -43.3738 4 -42.7762 5 -42.9030 6 -42.9830 7 -42.7067 8 -42.7471 9 -42.6193 10 -42.7762 11 -42.9030 12 -42.9690 13 -42.9830 14 -42.7067 15 -42.6193 16 -42.9690 17 -98.0513 18 -98.7989 19 -98.7368 20 -98.1362 21 -98.0513 22 -98.5659 23 -98.7994 24 -98.7989 25 -98.7368 26 -98.1362 27 -98.9127 28 -98.5659 29 -98.7994 30 -98.5276 31 -98.9127 32 -98.5276 33 -77.6583 34 -77.8559 35 -77.8842 36 -77.1953 37 -78.8799 38 -77.6583 39 -78.1204 40 -78.4601 41 -78.2884 42 -78.4733 43 -77.6672 44 -78.3268 45 -78.3847 46 -77.4655 47 -78.4185 48 -78.0427 49 -77.9719 50 -77.8559 51 -78.3062 52 -78.3737 53 -77.8842 54 -78.2391 55 -78.5647 56 -78.3513 57 -78.3256 58 -77.8082 59 -77.1953 60 -77.8855 61 -78.1268 62 -78.5618 63 -78.6062 64 -78.8683 65 -78.6438 66 -78.5538 67 -78.4354 68 -78.0906 69 -78.8799 70 -78.8109 71 -79.1757 72 -78.5860 73 -78.6906 74 -78.9082 75 -78.1408 76 -78.1204 77 -78.4601 78 -78.1258 79 -78.2884 80 -78.4733 81 -77.6672 82 -78.4864 83 -78.3268 84 -78.3847 85 -77.4655 86 -78.4431 87 -78.4185 88 -78.0427 89 -77.9719 90 -78.5547 91 -78.3062 92 -78.3737 93 -78.1334 94 -78.2391 95 -78.5647 96 -78.2489 97 -78.3513 98 -78.3256 99 -77.8082 100 -78.3971 101 -77.8855 102 -78.1268 103 -77.8676 104 -78.5618 105 -78.8080 106 -78.4922 107 -78.7596 108 -78.6062 109 -78.8683 110 -78.6438 111 -78.7455 112 -78.5538 113 -78.4354 114 -78.0906 115 -78.9312 116 -78.8109 117 -79.1757 118 -79.1521 119 -78.5860 120 -78.6906 121 -78.9082 122 -78.6644 123 -78.1408 124 -78.6783 125 -78.1258 126 -78.4864 127 -78.4431 128 -78.5547 129 -78.1334 130 -78.2489 131 -78.3971 132 -77.8676 133 -78.8080 134 -78.4922 135 -78.7596 136 -78.7455 137 -78.9312 138 -79.1521 139 -78.6644 140 -78.6783 141 -42.6157 142 -42.2031 143 -41.8615 144 -42.2535 145 -41.8694 146 -42.0954 147 -41.4552 148 -41.6200 149 -42.3915 150 -42.4246 151 -41.8129 152 -41.8859 153 -41.8104 154 -42.3099 155 -41.7925 156 -41.2413 157 -42.6157 158 -42.0707 159 -42.3862 160 -42.2031 161 -42.0913 162 -42.4367 163 -41.6478 164 -42.1401 165 -42.8760 166 -42.1177 167 -42.1063 168 -41.8147 169 -41.6242 170 -42.2560 171 -41.8615 172 -42.5738 173 -42.2535 174 -42.2439 175 -41.5077 176 -42.9153 177 -42.1740 178 -40.9624 179 -41.8694 180 -42.0954 181 -41.4552 182 -41.8127 183 -41.6200 184 -42.3915 185 -42.4246 186 -42.3256 187 -41.8129 188 -41.8859 189 -41.8104 190 -42.1904 191 -42.3099 192 -41.7925 193 -41.2413 194 -42.3452 195 -42.0707 196 -42.3862 197 -42.6011 198 -42.0913 199 -42.4367 200 -42.7480 201 -41.6478 202 -42.1401 203 -42.8760 204 -42.1718 205 -42.1177 206 -42.1063 207 -41.8147 208 -41.9647 209 -41.6242 210 -42.2328 211 -42.2560 212 -42.2665 213 -42.5738 214 -42.2439 215 -41.5077 216 -42.9153 217 -42.1740 218 -40.9624 219 -41.8127 220 -42.3256 221 -42.1904 222 -42.3452 223 -42.6011 224 -42.7480 225 -42.1718 226 -41.9647 227 -42.2328 228 -42.2665 229 -39.2552 230 -38.5753 231 -38.7746 232 -38.6694 233 -38.7886 234 -39.2552 235 -39.0626 236 -38.5753 237 -38.7815 238 -38.7746 239 -38.6694 240 -38.7886 241 -38.7900 242 -39.0626 243 -38.7815 244 -38.7900 245 -96.5586 246 -96.3818 247 -97.0178 248 -96.7111 249 -96.7048 250 -96.5586 251 -97.3985 252 -96.3818 253 -97.3004 254 -97.0178 255 -96.7111 256 -96.7048 257 -96.1552 258 -97.3985 259 -97.3004 260 -96.1552 E-fermi : -3.3832 XC(G=0): -4.1922 alpha+bet : -3.4415 Fermi energy: -3.3832313238 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9589 2.00000 2 -31.9589 2.00000 3 -31.7810 2.00000 4 -31.7810 2.00000 5 -31.5253 2.00000 6 -31.5253 2.00000 7 -31.5177 2.00000 8 -31.5177 2.00000 9 -31.5127 2.00000 10 -31.5127 2.00000 11 -31.5033 2.00000 12 -31.5033 2.00000 13 -31.3924 2.00000 14 -31.3924 2.00000 15 -31.2968 2.00000 16 -31.2968 2.00000 17 -27.3036 2.00000 18 -27.3036 2.00000 19 -27.2295 2.00000 20 -27.2294 2.00000 21 -27.1922 2.00000 22 -27.1922 2.00000 23 -27.0828 2.00000 24 -27.0828 2.00000 25 -26.9653 2.00000 26 -26.9653 2.00000 27 -26.8991 2.00000 28 -26.8991 2.00000 29 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-0.004879 0.012754 -0.017384 6.12074 12.95238 10.61176 -0.008504 0.007606 -0.001511 1.65516 11.60560 11.59765 0.003033 -0.010750 -0.007824 1.34006 11.69961 13.12299 -0.002743 -0.007017 0.005824 6.99774 7.12428 11.25982 0.019019 0.004849 0.006066 0.79858 18.19748 14.09887 -0.004757 -0.005274 -0.013726 7.09785 0.44593 20.48926 -0.001346 -0.020390 0.002401 7.71578 8.40739 11.85587 -0.006498 -0.001644 -0.007747 0.01354 16.89574 13.64643 -0.001828 -0.001348 0.003172 7.58249 1.93561 20.93920 0.010104 0.013510 -0.005576 2.63570 7.77963 16.54345 -0.016701 0.001200 0.017344 5.04066 17.62990 8.84793 -0.004566 0.009000 0.006919 2.55959 5.55179 19.69975 0.012086 -0.008354 0.007078 1.57205 8.17105 17.63191 0.018441 0.007786 0.015100 6.45551 17.30095 8.29848 -0.020589 -0.001552 0.003836 1.39112 5.33937 20.67490 -0.008354 -0.026633 0.022348 8.71712 0.56420 10.68711 -0.004879 0.012754 -0.017384 7.47995 10.67241 13.39007 0.002976 0.017995 0.000258 -0.90264 15.17936 11.24675 -0.028476 -0.010105 0.009175 7.17530 0.21942 10.61176 -0.008504 0.007606 -0.001511 5.96274 10.87584 13.58827 0.006796 -0.002895 -0.018055 -0.07462 14.46228 12.42570 0.002467 -0.017058 0.003414 1.07017 8.48077 11.80179 -0.004351 0.017241 -0.015282 6.71431 17.01744 13.82603 -0.003675 0.003808 0.007047 0.60299 1.16783 21.17630 0.009123 0.019701 -0.005029 1.25667 8.33756 13.34105 -0.003325 -0.002087 0.006001 6.34195 16.93909 12.30224 0.009802 0.001710 0.000097 0.91586 2.57928 20.57424 0.006776 -0.000650 0.024465 2.19304 8.21604 9.04863 0.012114 0.001933 0.001657 2.86535 7.18403 8.06420 -0.006239 -0.000819 -0.012071 0.60060 24.33855 11.59765 0.003033 -0.010750 -0.007824 5.79005 14.23645 13.79896 -0.007876 -0.011265 -0.014375 0.28551 24.43257 13.12299 -0.002743 -0.007017 0.005824 6.30079 12.74879 13.74994 -0.028541 0.020861 -0.009856 5.03839 19.17798 18.44016 0.006311 0.003467 -0.016028 -0.05732 21.54363 19.75929 -0.003914 0.000017 0.030017 4.75652 20.74828 18.49805 0.007081 -0.003336 -0.008000 0.20354 19.91430 19.93974 0.022590 0.008027 0.014685 5.94318 19.85724 11.25982 0.019019 0.004849 0.006066 1.85314 5.46453 14.09887 -0.004757 -0.005274 -0.013726 6.04329 13.17888 20.48926 -0.001346 -0.020390 0.002401 0.60700 14.95236 17.73894 0.003670 0.019296 0.021887 6.66122 21.14035 11.85587 -0.006498 -0.001644 -0.007747 1.06810 4.16278 13.64643 -0.001828 -0.001348 0.003172 6.52793 14.66857 20.93920 0.010104 0.013510 -0.005576 -0.20088 14.31655 16.52215 -0.015162 -0.010182 -0.001505 1.58114 20.51258 16.54345 -0.016701 0.001200 0.017344 6.09522 4.89695 8.84793 -0.004566 0.009000 0.006919 1.50503 18.28474 19.69975 0.012086 -0.008354 0.007078 4.80332 10.39605 18.27048 0.019144 -0.004690 -0.008300 0.51749 20.90400 17.63191 0.018441 0.007786 0.015100 7.51006 4.56800 8.29848 -0.020589 -0.001552 0.003836 0.33657 18.07233 20.67490 -0.008354 -0.026633 0.022348 6.26915 9.89981 18.47093 -0.012461 0.013196 -0.003417 6.42539 23.40536 13.39007 0.002976 0.017995 0.000258 0.15192 2.44641 11.24675 -0.028476 -0.010105 0.009175 -0.50830 11.61678 15.38006 0.019381 -0.004078 -0.015501 4.90818 23.60880 13.58827 0.006796 -0.002895 -0.018055 0.97994 1.72933 12.42570 0.002467 -0.017058 0.003414 0.63277 12.63819 15.01628 0.001508 -0.036310 0.007553 0.01561 21.21372 11.80179 -0.004351 0.017241 -0.015282 7.76887 4.28448 13.82603 -0.003675 0.003808 0.007047 -0.45157 13.90079 21.17630 0.009123 0.019701 -0.005029 6.56486 14.58227 16.77559 0.004946 -0.012820 -0.001856 0.20211 21.07051 13.34105 -0.003325 -0.002087 0.006001 7.39651 4.20613 12.30224 0.009802 0.001710 0.000097 -0.13869 15.31223 20.57424 0.006776 -0.000650 0.024465 6.20064 13.06466 17.00124 -0.003893 0.004286 -0.001632 1.13848 20.94900 9.04863 0.012114 0.001933 0.001657 5.05940 17.48699 16.88637 0.018674 0.000076 -0.003117 1.81079 19.91698 8.06420 -0.006239 -0.000819 -0.012071 3.61813 17.99519 17.26863 -0.006340 -0.000925 0.006953 6.84461 1.50350 13.79896 -0.007876 -0.011265 -0.014375 7.35535 0.01584 13.74994 -0.028541 0.020861 -0.009856 6.09295 6.44503 18.44016 0.006311 0.003467 -0.016028 0.99724 8.81068 19.75929 -0.003914 0.000017 0.030017 5.81108 8.01532 18.49805 0.007081 -0.003336 -0.008000 1.25810 7.18135 19.93974 0.022590 0.008027 0.014685 1.66156 2.21941 17.73894 0.003670 0.019296 0.021887 0.85368 1.58360 16.52215 -0.015162 -0.010182 -0.001505 3.74877 23.12901 18.27048 0.019144 -0.004690 -0.008300 5.21459 22.63276 18.47093 -0.012461 0.013196 -0.003417 -1.56286 24.34973 15.38006 0.019381 -0.004078 -0.015501 -0.42179 25.37114 15.01628 0.001508 -0.036310 0.007553 7.61941 1.84931 16.77559 0.004946 -0.012820 -0.001856 7.25519 0.33171 17.00124 -0.003893 0.004286 -0.001632 6.11395 4.75404 16.88637 0.018674 0.000076 -0.003117 4.67268 5.26224 17.26863 -0.006340 -0.000925 0.006953 8.89871 7.92765 9.19072 -0.005843 -0.020686 0.002262 4.73898 9.90614 10.31950 -0.000272 0.002803 -0.003395 5.82023 6.65076 14.08649 -0.004513 0.001874 0.007806 1.92140 18.97702 11.21902 -0.001594 0.006671 0.005282 5.74931 2.55806 18.91342 -0.011489 -0.005766 -0.013109 7.84415 20.66061 9.19072 -0.005843 -0.020686 0.002262 -0.80235 17.44832 16.65681 -0.008851 0.005287 0.006816 3.68442 22.63909 10.31950 -0.000272 0.002803 -0.003395 2.79978 15.68309 15.32695 -0.002230 -0.006812 -0.008712 4.76568 19.38372 14.08649 -0.004513 0.001874 0.007806 2.97596 6.24407 11.21902 -0.001594 0.006671 0.005282 4.69475 15.29102 18.91342 -0.011489 -0.005766 -0.013109 1.81038 12.69110 18.98157 0.009549 -0.002825 -0.010927 0.25221 4.71536 16.65681 -0.008851 0.005287 0.006816 3.85434 2.95013 15.32695 -0.002230 -0.006812 -0.008712 0.75582 25.42406 18.98157 0.009549 -0.002825 -0.010927 1.62025 9.74715 10.34505 -0.004245 -0.004755 0.003622 7.71876 10.30675 11.25268 -0.000941 0.000502 -0.004947 3.09503 5.99909 15.61566 0.003350 -0.004911 0.008496 4.68403 19.64974 9.66100 0.004887 0.011103 -0.010829 2.83354 3.61491 18.35610 -0.003484 0.002136 0.005144 0.56569 22.48010 10.34505 -0.004245 -0.004755 0.003622 5.96668 16.15507 15.51805 0.003140 0.009655 0.005746 6.66420 23.03970 11.25268 -0.000941 0.000502 -0.004947 -0.16598 14.91763 14.51258 0.008308 -0.010867 -0.000635 2.04047 18.73204 15.61566 0.003350 -0.004911 0.008496 5.73859 6.91679 9.66100 0.004887 0.011103 -0.010829 1.77898 16.34787 18.35610 -0.003484 0.002136 0.005144 4.53565 12.02777 19.97438 0.013068 0.003718 0.015792 7.02124 3.42212 15.51805 0.003140 0.009655 0.005746 0.88858 2.18467 14.51258 0.008308 -0.010867 -0.000635 3.48109 24.76073 19.97438 0.013068 0.003718 0.015792 ----------------------------------------------------------------------------------- total drift: -0.049873 0.020390 0.052124 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7700330294 eV energy without entropy= -1371.7700330294 energy(sigma->0) = -1371.77003303 d Force = 0.3488365E-02[ 0.247E-02, 0.451E-02] d Energy = 0.3499955E-02-0.116E-04 d Force = 0.3022792E+02[ 0.303E+02, 0.302E+02] d Ewald = 0.3022791E+02 0.108E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003500 1 .order -0.003488 -0.004508 -0.002468 (g-gl).g = 0.128E-01 g.g = 0.129E-01 gl.gl = 0.138E-01 g(Force) = 0.129E-01 g(Stress)= 0.000E+00 ortho = 0.897E-03 gamma = 0.93170 trial = 0.32908 opt step = 0.72727 (harmonic = 0.72727) maximal distance =0.02214530 next E = -1371.771515 (d E = -0.00498) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4365291E-02 (-0.5245967E+00) number of electron 1120.0000018 magnetization augmentation part 70.0690356 magnetization free energy = -0.135096130567E+04 energy without entropy= -0.135096130567E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1073449E-01 (-0.1174045E-01) number of electron 1120.0000018 magnetization augmentation part 70.0696478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 0.8974 free energy = -0.135097204015E+04 energy without entropy= -0.135097204015E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4374054E-03 (-0.2359339E-03) number of electron 1120.0000018 magnetization augmentation part 70.0693150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 1.0350 1.6296 free energy = -0.135097160275E+04 energy without entropy= -0.135097160275E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1005001E-03 (-0.1932688E-03) number of electron 1120.0000018 magnetization augmentation part 70.0688919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2840 1.9858 0.9332 0.9332 free energy = -0.135097150225E+04 energy without entropy= -0.135097150225E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.7920360E-05 (-0.3534197E-04) number of electron 1120.0000018 magnetization augmentation part 70.0689819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 2.4329 1.0260 1.0260 0.8335 free energy = -0.135097149433E+04 energy without entropy= -0.135097149433E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1074503E-04 (-0.9382486E-05) number of electron 1120.0000018 magnetization augmentation part 70.0689621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2977 2.4577 1.0654 1.0654 0.9500 0.9500 free energy = -0.135097150507E+04 energy without entropy= -0.135097150507E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3794688E-05 (-0.4523211E-06) number of electron 1120.0000018 magnetization augmentation part 70.0689621 magnetization free energy = -0.135097150887E+04 energy without entropy= -0.135097150887E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3705 2 -42.7430 3 -43.3705 4 -42.7740 5 -42.9004 6 -42.9858 7 -42.7069 8 -42.7430 9 -42.6214 10 -42.7740 11 -42.9004 12 -42.9644 13 -42.9858 14 -42.7069 15 -42.6214 16 -42.9644 17 -98.0493 18 -98.7943 19 -98.7325 20 -98.1384 21 -98.0493 22 -98.5610 23 -98.7957 24 -98.7943 25 -98.7325 26 -98.1384 27 -98.9116 28 -98.5610 29 -98.7957 30 -98.5248 31 -98.9116 32 -98.5248 33 -77.6537 34 -77.8567 35 -77.8934 36 -77.1810 37 -78.8804 38 -77.6537 39 -78.1126 40 -78.4578 41 -78.2846 42 -78.4723 43 -77.6728 44 -78.3182 45 -78.3764 46 -77.4722 47 -78.4216 48 -78.0381 49 -77.9694 50 -77.8567 51 -78.3025 52 -78.3740 53 -77.8934 54 -78.2413 55 -78.5607 56 -78.3430 57 -78.3253 58 -77.8090 59 -77.1810 60 -77.8773 61 -78.1196 62 -78.5628 63 -78.6026 64 -78.8656 65 -78.6475 66 -78.5472 67 -78.4312 68 -78.0956 69 -78.8804 70 -78.8066 71 -79.1744 72 -78.5834 73 -78.6860 74 -78.9133 75 -78.1377 76 -78.1126 77 -78.4578 78 -78.1171 79 -78.2846 80 -78.4723 81 -77.6728 82 -78.4853 83 -78.3182 84 -78.3764 85 -77.4722 86 -78.4342 87 -78.4216 88 -78.0381 89 -77.9694 90 -78.5575 91 -78.3025 92 -78.3740 93 -78.1326 94 -78.2413 95 -78.5607 96 -78.2488 97 -78.3430 98 -78.3253 99 -77.8090 100 -78.4002 101 -77.8773 102 -78.1196 103 -77.8665 104 -78.5628 105 -78.8049 106 -78.4924 107 -78.7729 108 -78.6026 109 -78.8656 110 -78.6475 111 -78.7435 112 -78.5472 113 -78.4312 114 -78.0956 115 -78.9331 116 -78.8066 117 -79.1744 118 -79.1493 119 -78.5834 120 -78.6860 121 -78.9133 122 -78.6647 123 -78.1377 124 -78.6799 125 -78.1171 126 -78.4853 127 -78.4342 128 -78.5575 129 -78.1326 130 -78.2488 131 -78.4002 132 -77.8665 133 -78.8049 134 -78.4924 135 -78.7729 136 -78.7435 137 -78.9331 138 -79.1493 139 -78.6647 140 -78.6799 141 -42.6169 142 -42.2010 143 -41.8635 144 -42.2536 145 -41.8731 146 -42.0952 147 -41.4594 148 -41.6138 149 -42.3882 150 -42.4224 151 -41.8053 152 -41.8744 153 -41.8013 154 -42.2984 155 -41.7960 156 -41.2485 157 -42.6169 158 -42.0657 159 -42.3720 160 -42.2010 161 -42.0928 162 -42.4381 163 -41.6414 164 -42.1345 165 -42.8767 166 -42.1095 167 -42.1026 168 -41.8197 169 -41.6182 170 -42.2545 171 -41.8635 172 -42.5669 173 -42.2536 174 -42.2461 175 -41.5069 176 -42.9203 177 -42.1736 178 -40.9734 179 -41.8731 180 -42.0952 181 -41.4594 182 -41.8098 183 -41.6138 184 -42.3882 185 -42.4224 186 -42.3212 187 -41.8053 188 -41.8744 189 -41.8013 190 -42.1989 191 -42.2984 192 -41.7960 193 -41.2485 194 -42.3468 195 -42.0657 196 -42.3720 197 -42.5995 198 -42.0928 199 -42.4381 200 -42.7487 201 -41.6414 202 -42.1345 203 -42.8767 204 -42.1694 205 -42.1095 206 -42.1026 207 -41.8197 208 -41.9694 209 -41.6182 210 -42.2353 211 -42.2545 212 -42.2672 213 -42.5669 214 -42.2461 215 -41.5069 216 -42.9203 217 -42.1736 218 -40.9734 219 -41.8098 220 -42.3212 221 -42.1989 222 -42.3468 223 -42.5995 224 -42.7487 225 -42.1694 226 -41.9694 227 -42.2353 228 -42.2672 229 -39.2491 230 -38.5709 231 -38.7677 232 -38.6667 233 -38.7924 234 -39.2491 235 -39.0609 236 -38.5709 237 -38.7799 238 -38.7677 239 -38.6667 240 -38.7924 241 -38.7893 242 -39.0609 243 -38.7799 244 -38.7893 245 -96.5567 246 -96.3797 247 -97.0135 248 -96.7061 249 -96.7084 250 -96.5567 251 -97.3976 252 -96.3797 253 -97.3000 254 -97.0135 255 -96.7061 256 -96.7084 257 -96.1567 258 -97.3976 259 -97.3000 260 -96.1567 E-fermi : -3.3806 XC(G=0): -4.1932 alpha+bet : -3.4415 Fermi energy: -3.3805636436 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9530 2.00000 2 -31.9530 2.00000 3 -31.7793 2.00000 4 -31.7793 2.00000 5 -31.5259 2.00000 6 -31.5259 2.00000 7 -31.5176 2.00000 8 -31.5176 2.00000 9 -31.5137 2.00000 10 -31.5137 2.00000 11 -31.4966 2.00000 12 -31.4966 2.00000 13 -31.3896 2.00000 14 -31.3896 2.00000 15 -31.2923 2.00000 16 -31.2923 2.00000 17 -27.3023 2.00000 18 -27.3023 2.00000 19 -27.2284 2.00000 20 -27.2284 2.00000 21 -27.1911 2.00000 22 -27.1911 2.00000 23 -27.0812 2.00000 24 -27.0812 2.00000 25 -26.9647 2.00000 26 -26.9647 2.00000 27 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17.40760 0.016734 0.013100 0.009982 5.57985 5.12770 17.62965 -0.019137 0.004419 0.008332 7.66070 13.30518 10.68948 -0.003763 0.009579 -0.017731 6.12065 12.95280 10.60889 -0.002384 0.015213 -0.006038 1.65526 11.60557 11.59735 0.005716 -0.009060 -0.011956 1.34047 11.69778 13.12198 -0.002251 -0.003098 0.011036 6.99706 7.12306 11.25940 0.000974 -0.008583 -0.011950 0.79823 18.19791 14.09761 0.001510 -0.002559 -0.007675 7.09985 0.44617 20.49052 -0.005809 -0.020462 0.002913 7.71473 8.40470 11.85644 -0.005432 -0.007749 -0.004349 0.01377 16.89553 13.64703 -0.001277 0.003547 0.001262 7.58380 1.93692 20.93987 0.016365 -0.007695 -0.014989 2.63327 7.77782 16.54520 -0.016704 0.005931 0.021961 5.03944 17.63143 8.84667 0.009520 -0.006400 -0.002954 2.56109 5.55233 19.69922 -0.011750 0.016304 0.044502 1.58149 8.17609 17.64404 0.017808 0.011819 0.013791 6.45366 17.30144 8.29632 -0.000805 0.010638 -0.003014 1.39276 5.33952 20.67448 -0.019289 -0.030704 0.027959 8.71526 0.57222 10.68948 -0.003763 0.009579 -0.017731 7.47842 10.67041 13.38884 0.006533 0.016818 -0.005947 -0.90623 15.18462 11.24722 0.005133 -0.034472 0.009441 7.17520 0.21984 10.60889 -0.002384 0.015213 -0.006038 5.96183 10.87576 13.58949 -0.008313 -0.004064 -0.032479 -0.08009 14.46909 12.42820 0.011611 -0.023650 0.023242 1.07058 8.47911 11.80148 -0.005508 0.010841 -0.004391 6.71524 17.01432 13.82526 -0.002621 0.007801 0.001898 0.60526 1.16983 21.17701 0.016860 0.016654 -0.016667 1.25641 8.33582 13.34165 -0.012582 -0.014999 -0.016306 6.34134 16.93727 12.30168 0.009491 0.002875 0.000036 0.91752 2.57974 20.57434 0.013852 0.000726 0.015984 2.19083 8.21540 9.04615 0.010904 -0.006966 -0.002201 2.85686 7.18448 8.05626 -0.002902 -0.002509 -0.014094 0.60071 24.33852 11.59735 0.005716 -0.009060 -0.011956 5.78923 14.23482 13.80249 -0.005907 -0.022684 -0.020022 0.28591 24.43074 13.12198 -0.002251 -0.003098 0.011036 6.30272 12.74826 13.74724 -0.016656 0.007486 0.002723 5.03897 19.17727 18.44045 0.007307 0.009726 -0.016933 -0.05968 21.54347 19.76870 -0.017318 -0.024355 0.022851 4.75736 20.74825 18.49791 0.009263 -0.010627 -0.009345 0.20542 19.91416 19.93737 0.025715 -0.005987 0.020258 5.94250 19.85602 11.25940 0.000974 -0.008583 -0.011950 1.85279 5.46496 14.09761 0.001510 -0.002559 -0.007675 6.04529 13.17913 20.49052 -0.005809 -0.020462 0.002913 0.60848 14.95267 17.74073 -0.004142 0.016111 0.011513 6.66017 21.13765 11.85644 -0.005432 -0.007749 -0.004349 1.06833 4.16258 13.64703 -0.001277 0.003547 0.001262 6.52925 14.66987 20.93987 0.016365 -0.007695 -0.014989 -0.19999 14.31540 16.52297 -0.009036 -0.004498 0.011472 1.57871 20.51077 16.54520 -0.016704 0.005931 0.021961 6.09399 4.89847 8.84667 0.009520 -0.006400 -0.002954 1.50654 18.28528 19.69922 -0.011750 0.016304 0.044502 4.80373 10.39503 18.26916 0.003608 0.005625 -0.007377 0.52693 20.90904 17.64404 0.017808 0.011819 0.013791 7.50822 4.56848 8.29632 -0.000805 0.010638 -0.003014 0.33820 18.07248 20.67448 -0.019289 -0.030704 0.027959 6.26878 9.89999 18.47194 -0.013121 0.012844 -0.013371 6.42387 23.40336 13.38884 0.006533 0.016818 -0.005947 0.14832 2.45166 11.24722 0.005133 -0.034472 0.009441 -0.50794 11.61574 15.37947 0.018339 -0.001925 -0.014995 4.90727 23.60871 13.58949 -0.008313 -0.004064 -0.032479 0.97447 1.73614 12.42820 0.011611 -0.023650 0.023242 0.63316 12.63708 15.01520 0.002399 -0.027252 0.008664 0.01602 21.21206 11.80148 -0.005508 0.010841 -0.004391 7.76980 4.28137 13.82526 -0.002621 0.007801 0.001898 -0.44930 13.90279 21.17701 0.016860 0.016654 -0.016667 6.56519 14.58212 16.77727 0.005159 -0.020274 -0.000216 0.20185 21.06877 13.34165 -0.012582 -0.014999 -0.016306 7.39589 4.20431 12.30168 0.009491 0.002875 0.000036 -0.13704 15.31269 20.57434 0.013852 0.000726 0.015984 6.20175 13.06414 17.00320 -0.009231 -0.002522 -0.008402 1.13627 20.94836 9.04615 0.010904 -0.006966 -0.002201 5.06105 17.48567 16.88717 0.016241 -0.000416 -0.009204 1.80230 19.91744 8.05626 -0.002902 -0.002509 -0.014094 3.61887 17.99298 17.27032 0.000701 -0.002328 0.004215 6.84379 1.50186 13.80249 -0.005907 -0.022684 -0.020022 7.35727 0.01530 13.74724 -0.016656 0.007486 0.002723 6.09353 6.44431 18.44045 0.007307 0.009726 -0.016933 0.99488 8.81051 19.76870 -0.017318 -0.024355 0.022851 5.81192 8.01529 18.49791 0.009263 -0.010627 -0.009345 1.25998 7.18121 19.93737 0.025715 -0.005987 0.020258 1.66304 2.21972 17.74073 -0.004142 0.016111 0.011513 0.85457 1.58245 16.52297 -0.009036 -0.004498 0.011472 3.74917 23.12798 18.26916 0.003608 0.005625 -0.007377 5.21423 22.63295 18.47194 -0.013121 0.012844 -0.013371 -1.56250 24.34870 15.37947 0.018339 -0.001925 -0.014995 -0.42140 25.37003 15.01520 0.002399 -0.027252 0.008664 7.61975 1.84917 16.77727 0.005159 -0.020274 -0.000216 7.25631 0.33119 17.00320 -0.009231 -0.002522 -0.008402 6.11561 4.75272 16.88717 0.016241 -0.000416 -0.009204 4.67343 5.26003 17.27032 0.000701 -0.002328 0.004215 8.89748 7.92863 9.19143 -0.006838 -0.020316 -0.000146 4.73949 9.90664 10.31974 -0.000715 0.003181 -0.004321 5.81965 6.65048 14.08659 -0.004653 0.002044 0.007383 1.92055 18.97805 11.21690 -0.000095 0.005688 0.004940 5.75040 2.55737 18.91495 -0.011884 -0.005056 -0.014695 7.84292 20.66158 9.19143 -0.006838 -0.020316 -0.000146 -0.80185 17.44809 16.65716 -0.009431 0.003853 0.005451 3.68493 22.63960 10.31974 -0.000715 0.003181 -0.004321 2.80069 15.68255 15.32771 -0.004322 -0.004983 -0.008794 4.76510 19.38344 14.08659 -0.004653 0.002044 0.007383 2.97511 6.24509 11.21690 -0.000095 0.005688 0.004940 4.69584 15.29032 18.91495 -0.011884 -0.005056 -0.014695 1.81173 12.69113 18.98114 0.009344 -0.004603 -0.013732 0.25271 4.71514 16.65716 -0.009431 0.003853 0.005451 3.85525 2.94960 15.32771 -0.004322 -0.004983 -0.008794 0.75717 25.42408 18.98114 0.009344 -0.004603 -0.013732 1.62099 9.74537 10.34496 -0.004907 -0.003741 0.005979 7.71925 10.30402 11.25452 -0.001094 0.000767 -0.006529 3.09487 5.99859 15.61552 0.000885 -0.003019 0.011568 4.68351 19.65038 9.66076 0.003829 0.010259 -0.012723 2.83415 3.61534 18.35708 0.000878 0.004352 0.006076 0.56643 22.47832 10.34496 -0.004907 -0.003741 0.005979 5.96728 16.15335 15.51802 0.002599 0.009454 0.007303 6.66469 23.03697 11.25452 -0.001094 0.000767 -0.006529 -0.16583 14.91782 14.51398 0.008908 -0.011487 0.000348 2.04031 18.73154 15.61552 0.000885 -0.003019 0.011568 5.73807 6.91742 9.66076 0.003829 0.010259 -0.012723 1.77959 16.34829 18.35708 0.000878 0.004352 0.006076 4.53691 12.02944 19.97481 0.015008 0.003219 0.018036 7.02184 3.42040 15.51802 0.002599 0.009454 0.007303 0.88873 2.18486 14.51398 0.008908 -0.011487 0.000348 3.48235 24.76240 19.97481 0.015008 0.003219 0.018036 ----------------------------------------------------------------------------------- total drift: -0.045133 0.028160 0.020410 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7720110035 eV energy without entropy= -1371.7720110035 energy(sigma->0) = -1371.77201100 d Force = 0.1826864E-02[ 0.667E-03, 0.299E-02] d Energy = 0.1977974E-02-0.151E-03 d Force = 0.3673593E+02[ 0.368E+02, 0.366E+02] d Ewald = 0.3673593E+02 0.292E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3240490E-02 (-0.5510234E+00) number of electron 1120.0000022 magnetization augmentation part 70.0656487 magnetization free energy = -0.135096826458E+04 energy without entropy= -0.135096826458E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1122784E-01 (-0.1227352E-01) number of electron 1120.0000022 magnetization augmentation part 70.0696394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9315 0.9315 free energy = -0.135097949243E+04 energy without entropy= -0.135097949243E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5286854E-03 (-0.2508947E-03) number of electron 1120.0000022 magnetization augmentation part 70.0669812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 1.0193 1.7571 free energy = -0.135097896374E+04 energy without entropy= -0.135097896374E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1218421E-03 (-0.2100029E-03) number of electron 1120.0000022 magnetization augmentation part 70.0648890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 2.0577 0.9154 0.9154 free energy = -0.135097884190E+04 energy without entropy= -0.135097884190E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.8282921E-05 (-0.3596186E-04) number of electron 1120.0000022 magnetization augmentation part 70.0654198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3315 2.4127 1.0300 1.0300 0.8532 free energy = -0.135097883362E+04 energy without entropy= -0.135097883362E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1020686E-04 (-0.1220898E-04) number of electron 1120.0000022 magnetization augmentation part 70.0657120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 2.4691 1.0255 1.0255 1.0033 1.0033 free energy = -0.135097884382E+04 energy without entropy= -0.135097884382E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.6076662E-05 (-0.5678862E-06) number of electron 1120.0000022 magnetization augmentation part 70.0657120 magnetization free energy = -0.135097884990E+04 energy without entropy= -0.135097884990E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3637 2 -42.7392 3 -43.3637 4 -42.7742 5 -42.8969 6 -42.9842 7 -42.7048 8 -42.7392 9 -42.6181 10 -42.7742 11 -42.8969 12 -42.9598 13 -42.9842 14 -42.7048 15 -42.6181 16 -42.9598 17 -98.0500 18 -98.7938 19 -98.7310 20 -98.1427 21 -98.0500 22 -98.5620 23 -98.7945 24 -98.7938 25 -98.7310 26 -98.1427 27 -98.9071 28 -98.5620 29 -98.7945 30 -98.5235 31 -98.9071 32 -98.5235 33 -77.6465 34 -77.8495 35 -77.8866 36 -77.2027 37 -78.8803 38 -77.6465 39 -78.1147 40 -78.4555 41 -78.2848 42 -78.4750 43 -77.6713 44 -78.3172 45 -78.3705 46 -77.4668 47 -78.4153 48 -78.0425 49 -77.9808 50 -77.8495 51 -78.3031 52 -78.3755 53 -77.8866 54 -78.2361 55 -78.5566 56 -78.3443 57 -78.3162 58 -77.8171 59 -77.2027 60 -77.8801 61 -78.1170 62 -78.5613 63 -78.6010 64 -78.8641 65 -78.6411 66 -78.5394 67 -78.4304 68 -78.0989 69 -78.8803 70 -78.8006 71 -79.1740 72 -78.5820 73 -78.6813 74 -78.9107 75 -78.1375 76 -78.1147 77 -78.4555 78 -78.1194 79 -78.2848 80 -78.4750 81 -77.6713 82 -78.4835 83 -78.3172 84 -78.3705 85 -77.4668 86 -78.4320 87 -78.4153 88 -78.0425 89 -77.9808 90 -78.5518 91 -78.3031 92 -78.3755 93 -78.1368 94 -78.2361 95 -78.5566 96 -78.2414 97 -78.3443 98 -78.3162 99 -77.8171 100 -78.3905 101 -77.8801 102 -78.1170 103 -77.8618 104 -78.5613 105 -78.8017 106 -78.4893 107 -78.7801 108 -78.6010 109 -78.8641 110 -78.6411 111 -78.7391 112 -78.5394 113 -78.4304 114 -78.0989 115 -78.9337 116 -78.8006 117 -79.1740 118 -79.1493 119 -78.5820 120 -78.6813 121 -78.9107 122 -78.6628 123 -78.1375 124 -78.6790 125 -78.1194 126 -78.4835 127 -78.4320 128 -78.5518 129 -78.1368 130 -78.2414 131 -78.3905 132 -77.8618 133 -78.8017 134 -78.4893 135 -78.7801 136 -78.7391 137 -78.9337 138 -79.1493 139 -78.6628 140 -78.6790 141 -42.6199 142 -42.2050 143 -41.8554 144 -42.2496 145 -41.8755 146 -42.0960 147 -41.4477 148 -41.6137 149 -42.3856 150 -42.4208 151 -41.8013 152 -41.8662 153 -41.8148 154 -42.2856 155 -41.7998 156 -41.2341 157 -42.6199 158 -42.0583 159 -42.3781 160 -42.2050 161 -42.0880 162 -42.4240 163 -41.6351 164 -42.1271 165 -42.8849 166 -42.1108 167 -42.1024 168 -41.8136 169 -41.6172 170 -42.2495 171 -41.8554 172 -42.5724 173 -42.2496 174 -42.2487 175 -41.5025 176 -42.9305 177 -42.1737 178 -40.9742 179 -41.8755 180 -42.0960 181 -41.4477 182 -41.7986 183 -41.6137 184 -42.3856 185 -42.4208 186 -42.3194 187 -41.8013 188 -41.8662 189 -41.8148 190 -42.2053 191 -42.2856 192 -41.7998 193 -41.2341 194 -42.3501 195 -42.0583 196 -42.3781 197 -42.6098 198 -42.0880 199 -42.4240 200 -42.7590 201 -41.6351 202 -42.1271 203 -42.8849 204 -42.1698 205 -42.1108 206 -42.1024 207 -41.8136 208 -41.9630 209 -41.6172 210 -42.2282 211 -42.2495 212 -42.2698 213 -42.5724 214 -42.2487 215 -41.5025 216 -42.9305 217 -42.1737 218 -40.9742 219 -41.7986 220 -42.3194 221 -42.2053 222 -42.3501 223 -42.6098 224 -42.7590 225 -42.1698 226 -41.9630 227 -42.2282 228 -42.2698 229 -39.2443 230 -38.5722 231 -38.7645 232 -38.6659 233 -38.7917 234 -39.2443 235 -39.0595 236 -38.5722 237 -38.7780 238 -38.7645 239 -38.6659 240 -38.7917 241 -38.7863 242 -39.0595 243 -38.7780 244 -38.7863 245 -96.5582 246 -96.3787 247 -97.0082 248 -96.7045 249 -96.7091 250 -96.5582 251 -97.3964 252 -96.3787 253 -97.3003 254 -97.0082 255 -96.7045 256 -96.7091 257 -96.1560 258 -97.3964 259 -97.3003 260 -96.1560 E-fermi : -3.3769 XC(G=0): -4.1924 alpha+bet : -3.4415 Fermi energy: -3.3769214377 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9484 2.00000 2 -31.9484 2.00000 3 -31.7781 2.00000 4 -31.7781 2.00000 5 -31.5240 2.00000 6 -31.5240 2.00000 7 -31.5156 2.00000 8 -31.5156 2.00000 9 -31.5121 2.00000 10 -31.5121 2.00000 11 -31.4934 2.00000 12 -31.4934 2.00000 13 -31.3887 2.00000 14 -31.3887 2.00000 15 -31.2936 2.00000 16 -31.2936 2.00000 17 -27.2958 2.00000 18 -27.2958 2.00000 19 -27.2228 2.00000 20 -27.2228 2.00000 21 -27.1860 2.00000 22 -27.1860 2.00000 23 -27.0747 2.00000 24 -27.0747 2.00000 25 -26.9610 2.00000 26 -26.9610 2.00000 27 -26.8945 2.00000 28 -26.8945 2.00000 29 -26.5087 2.00000 30 -26.5087 2.00000 31 -26.3879 2.00000 32 -26.3879 2.00000 33 -23.8284 2.00000 34 -23.8284 2.00000 35 -23.8084 2.00000 36 -23.8084 2.00000 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10.60594 -0.013964 0.005094 0.003339 1.65548 11.60535 11.59683 0.013000 0.011317 0.007871 1.34083 11.69591 13.12119 0.003544 0.004990 0.009116 6.99641 7.12169 11.25876 -0.009551 -0.017859 -0.022160 0.79792 18.19828 14.09621 0.008687 0.001360 -0.000338 7.10169 0.44600 20.49182 0.007874 -0.001531 0.005090 7.71359 8.40190 11.85691 -0.003469 -0.000971 -0.003079 0.01397 16.89540 13.64765 -0.001351 0.008654 -0.001623 7.58542 1.93805 20.94025 0.007682 0.008424 -0.005668 2.63055 7.77615 16.54736 -0.011490 0.000254 0.019936 5.03842 17.63280 8.84536 0.020425 -0.023432 -0.012370 2.56235 5.55318 19.69958 0.010032 -0.000377 0.013261 1.59113 8.18129 17.65625 0.010026 0.012095 0.018372 6.45182 17.30212 8.29412 0.006839 0.013482 -0.008177 1.39399 5.33906 20.67463 0.009147 0.003709 0.014097 8.71335 0.58031 10.69146 0.002098 0.002032 -0.013183 7.47705 10.66877 13.38751 0.006377 0.017901 -0.007048 -0.90968 15.18911 11.24788 -0.009351 -0.018526 0.002141 7.17506 0.22056 10.60594 -0.013964 0.005094 0.003339 5.96076 10.87560 13.59006 -0.008623 -0.001357 -0.035645 -0.08524 14.47534 12.43111 0.012844 -0.021674 -0.013487 1.07087 8.47769 11.80108 -0.007063 0.002007 0.011455 6.71610 17.01141 13.82455 -0.001342 0.013583 -0.009700 0.60783 1.17213 21.17737 -0.002024 -0.012755 0.017364 1.25591 8.33380 13.34192 -0.007881 -0.007040 -0.009994 6.34091 16.93553 12.30113 0.001327 -0.002142 -0.007833 0.91942 2.58021 20.57475 0.018968 -0.006914 0.005678 2.18886 8.21464 9.04366 0.008535 -0.009888 -0.003398 2.84844 7.18487 8.04816 -0.018004 -0.002380 -0.000043 0.60092 24.33831 11.59683 0.013000 0.011317 0.007871 5.78831 14.23277 13.80558 0.000144 0.006009 -0.000549 0.28627 24.42887 13.12119 0.003544 0.004990 0.009116 6.30428 12.74788 13.74463 -0.001473 -0.007720 0.017978 5.03969 19.17676 18.44040 0.007353 0.017353 -0.014894 -0.06234 21.54282 19.77842 -0.016424 -0.012181 0.023211 4.75836 20.74801 18.49759 0.003295 -0.005645 -0.013955 0.20778 19.91390 19.93543 0.023621 -0.011424 0.015045 5.94185 19.85464 11.25876 -0.009551 -0.017859 -0.022160 1.85248 5.46533 14.09621 0.008687 0.001360 -0.000338 6.04713 13.17896 20.49182 0.007874 -0.001531 0.005090 0.60986 14.95329 17.74271 -0.020339 0.000067 -0.003786 6.65903 21.13485 11.85691 -0.003469 -0.000971 -0.003079 1.06853 4.16244 13.64765 -0.001351 0.008654 -0.001623 6.53086 14.67100 20.94025 0.007682 0.008424 -0.005668 -0.19929 14.31418 16.52401 -0.004809 0.002485 0.012671 1.57599 20.50910 16.54736 -0.011490 0.000254 0.019936 6.09298 4.89985 8.84536 0.020425 -0.023432 -0.012370 1.50779 18.28614 19.69958 0.010032 -0.000377 0.013261 4.80420 10.39413 18.26771 -0.008868 0.011833 -0.007033 0.53657 20.91424 17.65625 0.010026 0.012095 0.018372 7.50638 4.56917 8.29412 0.006839 0.013482 -0.008177 0.33943 18.07202 20.67463 0.009147 0.003709 0.014097 6.26816 9.90043 18.47266 0.001600 0.012351 -0.010961 6.42249 23.40172 13.38751 0.006377 0.017901 -0.007048 0.14488 2.45616 11.24788 -0.009351 -0.018526 0.002141 -0.50723 11.61468 15.37859 -0.017056 0.000288 -0.002040 4.90621 23.60855 13.59006 -0.008623 -0.001357 -0.035645 0.96932 1.74238 12.43111 0.012844 -0.021674 -0.013487 0.63359 12.63545 15.01431 0.007002 0.008607 0.009825 0.01631 21.21065 11.80108 -0.007063 0.002007 0.011455 7.77066 4.27846 13.82455 -0.001342 0.013583 -0.009700 -0.44673 13.90509 21.17737 -0.002024 -0.012755 0.017364 6.56562 14.58158 16.77892 0.005046 -0.015428 -0.005441 0.20135 21.06676 13.34192 -0.007881 -0.007040 -0.009994 7.39547 4.20257 12.30113 0.001327 -0.002142 -0.007833 -0.13514 15.31316 20.57475 0.018968 -0.006914 0.005678 6.20266 13.06358 17.00496 -0.004742 0.004818 -0.005183 1.13430 20.94759 9.04366 0.008535 -0.009888 -0.003398 5.06300 17.48437 16.88778 -0.002109 0.008443 0.003989 1.79388 19.91783 8.04816 -0.018004 -0.002380 -0.000043 3.61963 17.99076 17.27208 -0.005776 -0.001891 -0.004032 6.84287 1.49981 13.80558 0.000144 0.006009 -0.000549 7.35884 0.01492 13.74463 -0.001473 -0.007720 0.017978 6.09425 6.44380 18.44040 0.007353 0.017353 -0.014894 0.99222 8.80986 19.77842 -0.016424 -0.012181 0.023211 5.81292 8.01505 18.49759 0.003295 -0.005645 -0.013955 1.26233 7.18095 19.93543 0.023621 -0.011424 0.015045 1.66442 2.22034 17.74271 -0.020339 0.000067 -0.003786 0.85526 1.58122 16.52401 -0.004809 0.002485 0.012671 3.74964 23.12708 18.26771 -0.008868 0.011833 -0.007033 5.21361 22.63339 18.47266 0.001600 0.012351 -0.010961 -1.56179 24.34764 15.37859 -0.017056 0.000288 -0.002040 -0.42097 25.36840 15.01431 0.007002 0.008607 0.009825 7.62018 1.84863 16.77892 0.005046 -0.015428 -0.005441 7.25722 0.33063 17.00496 -0.004742 0.004818 -0.005183 6.11756 4.75141 16.88778 -0.002109 0.008443 0.003989 4.67419 5.25780 17.27208 -0.005776 -0.001891 -0.004032 8.89613 7.92919 9.19212 -0.008084 -0.019134 -0.001188 4.73997 9.90721 10.31988 -0.000042 0.002094 -0.002691 5.81899 6.65025 14.08684 -0.003852 -0.000180 0.007363 1.91971 18.97917 11.21490 -0.000098 0.003258 0.003865 5.75124 2.55659 18.91618 -0.013092 -0.005038 -0.013595 7.84158 20.66214 9.19212 -0.008084 -0.019134 -0.001188 -0.80155 17.44795 16.65760 -0.007534 0.002498 0.003405 3.68541 22.64016 10.31988 -0.000042 0.002094 -0.002691 2.80151 15.68193 15.32829 -0.005428 -0.002379 -0.006920 4.76443 19.38321 14.08684 -0.003852 -0.000180 0.007363 2.97426 6.24621 11.21490 -0.000098 0.003258 0.003865 4.69668 15.28954 18.91618 -0.013092 -0.005038 -0.013595 1.81325 12.69106 18.98045 0.007122 -0.005266 -0.012540 0.25301 4.71500 16.65760 -0.007534 0.002498 0.003405 3.85607 2.94897 15.32829 -0.005428 -0.002379 -0.006920 0.75869 25.42402 18.98045 0.007122 -0.005266 -0.012540 1.62163 9.74354 10.34500 -0.002632 -0.002358 0.008340 7.71970 10.30134 11.25620 -0.001409 -0.000373 -0.009632 3.09472 5.99803 15.61561 -0.002498 -0.001994 0.011773 4.68308 19.65121 9.66027 0.002058 0.007854 -0.014408 2.83476 3.61584 18.35817 0.001394 0.002964 0.006073 0.56707 22.47650 10.34500 -0.002632 -0.002358 0.008340 5.96791 16.15185 15.51814 0.001908 0.010956 0.009592 6.66515 23.03430 11.25620 -0.001409 -0.000373 -0.009632 -0.16551 14.91778 14.51537 0.009718 -0.010729 -0.003271 2.04016 18.73099 15.61561 -0.002498 -0.001994 0.011773 5.73764 6.91825 9.66027 0.002058 0.007854 -0.014408 1.78020 16.34879 18.35817 0.001394 0.002964 0.006073 4.53844 12.03115 19.97559 0.015650 0.002177 0.019306 7.02247 3.41889 15.51814 0.001908 0.010956 0.009592 0.88905 2.18483 14.51537 0.009718 -0.010729 -0.003271 3.48388 24.76411 19.97559 0.015650 0.002177 0.019306 ----------------------------------------------------------------------------------- total drift: -0.033862 0.024703 0.020408 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7763488802 eV energy without entropy= -1371.7763488802 energy(sigma->0) = -1371.77634888 d Force = 0.4218709E-02[ 0.216E-02, 0.628E-02] d Energy = 0.4337877E-02-0.119E-03 d Force = 0.4494103E+02[ 0.450E+02, 0.449E+02] d Ewald = 0.4494100E+02 0.311E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004338 1 .order -0.004219 -0.006277 -0.002161 (g-gl).g = 0.123E-01 g.g = 0.137E-01 gl.gl = 0.129E-01 g(Force) = 0.137E-01 g(Stress)= 0.000E+00 ortho = 0.168E-02 gamma = 0.95963 trial = 0.40872 opt step = 0.58078 (harmonic = 0.62325) maximal distance =0.01735717 next E = -1371.776813 (d E = -0.00480) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7258088E-05 (-0.9776302E-01) number of electron 1120.0000024 magnetization augmentation part 70.0642964 magnetization free energy = -0.135097883656E+04 energy without entropy= -0.135097883656E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1991451E-02 (-0.2183217E-02) number of electron 1120.0000024 magnetization augmentation part 70.0657926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9335 0.9335 free energy = -0.135098082802E+04 energy without entropy= -0.135098082802E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.9466047E-04 (-0.4401235E-04) number of electron 1120.0000024 magnetization augmentation part 70.0648316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 1.0189 1.7606 free energy = -0.135098073335E+04 energy without entropy= -0.135098073335E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1495254E-04 (-0.3633567E-04) number of electron 1120.0000024 magnetization augmentation part 70.0640135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 2.0598 0.9207 0.9207 free energy = -0.135098071840E+04 energy without entropy= -0.135098071840E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.3038542E-05 (-0.6037018E-05) number of electron 1120.0000024 magnetization augmentation part 70.0640135 magnetization free energy = -0.135098072144E+04 energy without entropy= -0.135098072144E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3608 2 -42.7375 3 -43.3608 4 -42.7741 5 -42.8954 6 -42.9833 7 -42.7039 8 -42.7375 9 -42.6162 10 -42.7741 11 -42.8954 12 -42.9577 13 -42.9833 14 -42.7039 15 -42.6162 16 -42.9577 17 -98.0505 18 -98.7936 19 -98.7304 20 -98.1443 21 -98.0505 22 -98.5626 23 -98.7940 24 -98.7936 25 -98.7304 26 -98.1443 27 -98.9050 28 -98.5626 29 -98.7940 30 -98.5229 31 -98.9050 32 -98.5229 33 -77.6439 34 -77.8468 35 -77.8832 36 -77.2127 37 -78.8799 38 -77.6439 39 -78.1157 40 -78.4541 41 -78.2852 42 -78.4756 43 -77.6699 44 -78.3168 45 -78.3684 46 -77.4644 47 -78.4127 48 -78.0437 49 -77.9850 50 -77.8468 51 -78.3033 52 -78.3759 53 -77.8832 54 -78.2342 55 -78.5555 56 -78.3443 57 -78.3125 58 -77.8205 59 -77.2127 60 -77.8812 61 -78.1159 62 -78.5610 63 -78.6001 64 -78.8632 65 -78.6376 66 -78.5353 67 -78.4300 68 -78.0998 69 -78.8799 70 -78.7981 71 -79.1744 72 -78.5813 73 -78.6796 74 -78.9088 75 -78.1371 76 -78.1157 77 -78.4541 78 -78.1205 79 -78.2852 80 -78.4756 81 -77.6699 82 -78.4826 83 -78.3168 84 -78.3684 85 -77.4644 86 -78.4308 87 -78.4127 88 -78.0437 89 -77.9850 90 -78.5492 91 -78.3033 92 -78.3759 93 -78.1385 94 -78.2342 95 -78.5555 96 -78.2377 97 -78.3443 98 -78.3125 99 -77.8205 100 -78.3861 101 -77.8812 102 -78.1159 103 -77.8596 104 -78.5610 105 -78.8004 106 -78.4878 107 -78.7832 108 -78.6001 109 -78.8632 110 -78.6376 111 -78.7371 112 -78.5353 113 -78.4300 114 -78.0998 115 -78.9336 116 -78.7981 117 -79.1744 118 -79.1492 119 -78.5813 120 -78.6796 121 -78.9088 122 -78.6613 123 -78.1371 124 -78.6784 125 -78.1205 126 -78.4826 127 -78.4308 128 -78.5492 129 -78.1385 130 -78.2377 131 -78.3861 132 -77.8596 133 -78.8004 134 -78.4878 135 -78.7832 136 -78.7371 137 -78.9336 138 -79.1492 139 -78.6613 140 -78.6784 141 -42.6207 142 -42.2067 143 -41.8521 144 -42.2479 145 -41.8765 146 -42.0963 147 -41.4422 148 -41.6136 149 -42.3843 150 -42.4195 151 -41.7993 152 -41.8627 153 -41.8204 154 -42.2794 155 -41.8013 156 -41.2278 157 -42.6207 158 -42.0552 159 -42.3807 160 -42.2067 161 -42.0860 162 -42.4179 163 -41.6325 164 -42.1240 165 -42.8878 166 -42.1114 167 -42.1023 168 -41.8105 169 -41.6168 170 -42.2474 171 -41.8521 172 -42.5747 173 -42.2479 174 -42.2498 175 -41.5004 176 -42.9335 177 -42.1734 178 -40.9743 179 -41.8765 180 -42.0963 181 -41.4422 182 -41.7936 183 -41.6136 184 -42.3843 185 -42.4195 186 -42.3184 187 -41.7993 188 -41.8627 189 -41.8204 190 -42.2076 191 -42.2794 192 -41.8013 193 -41.2278 194 -42.3511 195 -42.0552 196 -42.3807 197 -42.6140 198 -42.0860 199 -42.4179 200 -42.7632 201 -41.6325 202 -42.1240 203 -42.8878 204 -42.1696 205 -42.1114 206 -42.1023 207 -41.8105 208 -41.9600 209 -41.6168 210 -42.2250 211 -42.2474 212 -42.2706 213 -42.5747 214 -42.2498 215 -41.5004 216 -42.9335 217 -42.1734 218 -40.9743 219 -41.7936 220 -42.3184 221 -42.2076 222 -42.3511 223 -42.6140 224 -42.7632 225 -42.1696 226 -41.9600 227 -42.2250 228 -42.2706 229 -39.2424 230 -38.5731 231 -38.7632 232 -38.6655 233 -38.7910 234 -39.2424 235 -39.0588 236 -38.5731 237 -38.7770 238 -38.7632 239 -38.6655 240 -38.7910 241 -38.7847 242 -39.0588 243 -38.7770 244 -38.7847 245 -96.5591 246 -96.3785 247 -97.0059 248 -96.7039 249 -96.7092 250 -96.5591 251 -97.3957 252 -96.3785 253 -97.3002 254 -97.0059 255 -96.7039 256 -96.7092 257 -96.1553 258 -97.3957 259 -97.3002 260 -96.1553 E-fermi : -3.3779 XC(G=0): -4.1937 alpha+bet : -3.4415 Fermi energy: -3.3779167496 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9465 2.00000 2 -31.9465 2.00000 3 -31.7774 2.00000 4 -31.7774 2.00000 5 -31.5229 2.00000 6 -31.5229 2.00000 7 -31.5143 2.00000 8 -31.5143 2.00000 9 -31.5111 2.00000 10 -31.5111 2.00000 11 -31.4921 2.00000 12 -31.4921 2.00000 13 -31.3883 2.00000 14 -31.3883 2.00000 15 -31.2946 2.00000 16 -31.2946 2.00000 17 -27.2927 2.00000 18 -27.2927 2.00000 19 -27.2203 2.00000 20 -27.2203 2.00000 21 -27.1838 2.00000 22 -27.1838 2.00000 23 -27.0719 2.00000 24 -27.0719 2.00000 25 -26.9594 2.00000 26 -26.9594 2.00000 27 -26.8928 2.00000 28 -26.8928 2.00000 29 -26.5072 2.00000 30 -26.5072 2.00000 31 -26.3879 2.00000 32 -26.3879 2.00000 33 -23.8306 2.00000 34 -23.8306 2.00000 35 -23.8085 2.00000 36 -23.8084 2.00000 37 -23.6986 2.00000 38 -23.6979 2.00000 39 -23.6742 2.00000 40 -23.6741 2.00000 41 -23.6327 2.00000 42 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0.006089 0.008565 0.008069 6.99613 7.12111 11.25849 -0.014030 -0.021847 -0.026456 0.79779 18.19844 14.09562 0.011710 0.002890 0.002745 7.10247 0.44593 20.49237 0.013696 0.006369 0.006078 7.71311 8.40071 11.85711 -0.002558 0.001644 -0.002490 0.01406 16.89534 13.64791 -0.001410 0.010707 -0.002815 7.58610 1.93852 20.94040 0.003946 0.015030 -0.001774 2.62940 7.77544 16.54827 -0.009537 -0.002059 0.019302 5.03799 17.63338 8.84481 0.024770 -0.030457 -0.016269 2.56287 5.55354 19.69972 0.019295 -0.007554 -0.000049 1.59519 8.18348 17.66140 0.007394 0.012626 0.019462 6.45105 17.30241 8.29320 0.010257 0.014752 -0.010402 1.39450 5.33887 20.67469 0.020619 0.017827 0.008426 8.71255 0.58372 10.69229 0.004092 -0.001140 -0.011597 7.47647 10.66808 13.38695 0.006313 0.018382 -0.007351 -0.91113 15.19100 11.24816 -0.014567 -0.012744 -0.000932 7.17500 0.22086 10.60470 -0.018981 0.000586 0.007605 5.96032 10.87553 13.59029 -0.008706 -0.000231 -0.036873 -0.08740 14.47796 12.43234 0.013455 -0.020974 -0.030016 1.07099 8.47710 11.80092 -0.007816 -0.001777 0.018167 6.71646 17.01019 13.82425 -0.000774 0.016104 -0.014719 0.60891 1.17310 21.17753 -0.009917 -0.025010 0.031646 1.25570 8.33296 13.34203 -0.005984 -0.003604 -0.007319 6.34074 16.93479 12.30089 -0.001856 -0.004021 -0.011002 0.92022 2.58041 20.57492 0.021014 -0.009976 0.001344 2.18803 8.21431 9.04262 0.007512 -0.011242 -0.003970 2.84490 7.18504 8.04475 -0.024254 -0.002341 0.006269 0.60101 24.33822 11.59660 0.016011 0.020053 0.016282 5.78792 14.23190 13.80687 0.002555 0.017595 0.007488 0.28642 24.42808 13.12086 0.006089 0.008565 0.008069 6.30494 12.74772 13.74353 0.004760 -0.014122 0.024234 5.04000 19.17654 18.44039 0.007330 0.020545 -0.014070 -0.06346 21.54255 19.78252 -0.017842 -0.011356 0.022032 4.75879 20.74791 18.49745 0.000547 -0.003111 -0.015937 0.20877 19.91380 19.93461 0.022406 -0.013785 0.012656 5.94157 19.85407 11.25849 -0.014030 -0.021847 -0.026456 1.85235 5.46549 14.09562 0.011710 0.002890 0.002745 6.04791 13.17889 20.49237 0.013696 0.006369 0.006078 0.61044 14.95355 17.74355 -0.027061 -0.006646 -0.010063 6.65855 21.13367 11.85711 -0.002558 0.001644 -0.002490 1.06861 4.16239 13.64791 -0.001410 0.010707 -0.002815 6.53154 14.67148 20.94040 0.003946 0.015030 -0.001774 -0.19900 14.31366 16.52444 -0.002995 0.005421 0.013067 1.57485 20.50840 16.54827 -0.009537 -0.002059 0.019302 6.09255 4.90042 8.84481 0.024770 -0.030457 -0.016269 1.50831 18.28650 19.69972 0.019295 -0.007554 -0.000049 4.80439 10.39375 18.26710 -0.014195 0.014502 -0.006811 0.54063 20.91643 17.66140 0.007394 0.012626 0.019462 7.50561 4.56946 8.29320 0.010257 0.014752 -0.010402 0.33995 18.07183 20.67469 0.020619 0.017827 0.008426 6.26790 9.90062 18.47296 0.007706 0.012189 -0.009994 6.42191 23.40103 13.38695 0.006313 0.018382 -0.007351 0.14343 2.45805 11.24816 -0.014567 -0.012744 -0.000932 -0.50693 11.61424 15.37823 -0.032124 0.001090 0.003574 4.90576 23.60848 13.59029 -0.008706 -0.000231 -0.036873 0.96715 1.74501 12.43234 0.013455 -0.020974 -0.030016 0.63377 12.63476 15.01393 0.009058 0.023775 0.010173 0.01644 21.21005 11.80092 -0.007816 -0.001777 0.018167 7.77102 4.27723 13.82425 -0.000774 0.016104 -0.014719 -0.44564 13.90606 21.17753 -0.009917 -0.025010 0.031646 6.56580 14.58136 16.77962 0.005054 -0.013352 -0.007800 0.20114 21.06591 13.34203 -0.005984 -0.003604 -0.007319 7.39530 4.20184 12.30089 -0.001856 -0.004021 -0.011002 -0.13434 15.31336 20.57492 0.021014 -0.009976 0.001344 6.20304 13.06335 17.00571 -0.003115 0.007623 -0.003988 1.13348 20.94727 9.04262 0.007512 -0.011242 -0.003970 5.06383 17.48382 16.88804 -0.009946 0.012119 0.009480 1.79034 19.91800 8.04475 -0.024254 -0.002341 0.006269 3.61994 17.98982 17.27281 -0.008703 -0.001662 -0.007442 6.84248 1.49895 13.80687 0.002555 0.017595 0.007488 7.35950 0.01476 13.74353 0.004760 -0.014122 0.024234 6.09455 6.44359 18.44039 0.007330 0.020545 -0.014070 0.99110 8.80959 19.78252 -0.017842 -0.011356 0.022032 5.81334 8.01495 18.49745 0.000547 -0.003111 -0.015937 1.26333 7.18084 19.93461 0.022406 -0.013785 0.012656 1.66500 2.22060 17.74355 -0.027061 -0.006646 -0.010063 0.85556 1.58071 16.52444 -0.002995 0.005421 0.013067 3.74984 23.12671 18.26710 -0.014195 0.014502 -0.006811 5.21335 22.63357 18.47296 0.007706 0.012189 -0.009994 -1.56149 24.34719 15.37823 -0.032124 0.001090 0.003574 -0.42079 25.36771 15.01393 0.009058 0.023775 0.010173 7.62036 1.84840 16.77962 0.005054 -0.013352 -0.007800 7.25760 0.33039 17.00571 -0.003115 0.007623 -0.003988 6.11838 4.75086 16.88804 -0.009946 0.012119 0.009480 4.67450 5.25687 17.27281 -0.008703 -0.001662 -0.007442 8.89557 7.92942 9.19241 -0.008417 -0.019423 -0.000996 4.74017 9.90744 10.31994 0.000136 0.001933 -0.002142 5.81871 6.65015 14.08694 -0.003943 -0.001355 0.007367 1.91935 18.97964 11.21406 0.000420 0.002800 0.002698 5.75160 2.55626 18.91669 -0.013021 -0.004699 -0.012833 7.84101 20.66238 9.19241 -0.008417 -0.019423 -0.000996 -0.80142 17.44789 16.65779 -0.006738 0.001678 0.002394 3.68562 22.64040 10.31994 0.000136 0.001933 -0.002142 2.80185 15.68166 15.32853 -0.005571 -0.001677 -0.006005 4.76415 19.38311 14.08694 -0.003943 -0.001355 0.007367 2.97391 6.24668 11.21406 0.000420 0.002800 0.002698 4.69704 15.28921 18.91669 -0.013021 -0.004699 -0.012833 1.81389 12.69104 18.98016 0.005122 -0.005031 -0.012301 0.25314 4.71494 16.65779 -0.006738 0.001678 0.002394 3.85641 2.94871 15.32853 -0.005571 -0.001677 -0.006005 0.75933 25.42399 18.98016 0.005122 -0.005031 -0.012301 1.62189 9.74277 10.34501 -0.002513 -0.001809 0.009850 7.71990 10.30021 11.25691 -0.001547 0.000065 -0.010641 3.09466 5.99780 15.61564 -0.003782 -0.001789 0.011687 4.68289 19.65156 9.66006 0.001790 0.007000 -0.015099 2.83502 3.61605 18.35862 0.001881 0.002811 0.005792 0.56733 22.47573 10.34501 -0.002513 -0.001809 0.009850 5.96818 16.15121 15.51819 0.002104 0.011412 0.010730 6.66534 23.03317 11.25691 -0.001547 0.000065 -0.010641 -0.16537 14.91776 14.51595 0.009811 -0.010672 -0.004597 2.04010 18.73075 15.61564 -0.003782 -0.001789 0.011687 5.73745 6.91860 9.66006 0.001790 0.007000 -0.015099 1.78046 16.34901 18.35862 0.001881 0.002811 0.005792 4.53909 12.03187 19.97591 0.015375 0.002191 0.019275 7.02274 3.41826 15.51819 0.002104 0.011412 0.010730 0.88918 2.18481 14.51595 0.009811 -0.010672 -0.004597 3.48453 24.76483 19.97591 0.015375 0.002191 0.019275 ----------------------------------------------------------------------------------- total drift: -0.020143 0.027256 0.025910 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7769490432 eV energy without entropy= -1371.7769490432 energy(sigma->0) = -1371.77694904 d Force = 0.5730844E-03[ 0.237E-03, 0.910E-03] d Energy = 0.6001630E-03-0.271E-04 d Force = 0.1896768E+02[ 0.190E+02, 0.190E+02] d Ewald = 0.1896768E+02 0.250E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5161195E-02 (-0.6572454E+00) number of electron 1120.0000023 magnetization augmentation part 70.0571893 magnetization free energy = -0.135097555721E+04 energy without entropy= -0.135097555721E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1310682E-01 (-0.1429409E-01) number of electron 1120.0000023 magnetization augmentation part 70.0629459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9133 0.9133 free energy = -0.135098866403E+04 energy without entropy= -0.135098866403E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6000239E-03 (-0.2701490E-03) number of electron 1120.0000023 magnetization augmentation part 70.0600315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4197 1.0218 1.8175 free energy = -0.135098806400E+04 energy without entropy= -0.135098806400E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1517255E-03 (-0.2328418E-03) number of electron 1120.0000023 magnetization augmentation part 70.0569825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 2.1209 0.9145 0.9145 free energy = -0.135098791228E+04 energy without entropy= -0.135098791228E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2454995E-05 (-0.4201064E-04) number of electron 1120.0000023 magnetization augmentation part 70.0579710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 2.4476 1.0263 1.0263 0.8461 free energy = -0.135098790982E+04 energy without entropy= -0.135098790982E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1066584E-04 (-0.1477402E-04) number of electron 1120.0000023 magnetization augmentation part 70.0584260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 2.4897 0.9972 0.9972 1.0168 1.0168 free energy = -0.135098792049E+04 energy without entropy= -0.135098792049E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6550341E-05 (-0.7877187E-06) number of electron 1120.0000023 magnetization augmentation part 70.0584260 magnetization free energy = -0.135098792704E+04 energy without entropy= -0.135098792704E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3668 2 -42.7358 3 -43.3668 4 -42.7707 5 -42.8976 6 -42.9813 7 -42.7005 8 -42.7358 9 -42.6136 10 -42.7707 11 -42.8976 12 -42.9548 13 -42.9813 14 -42.7005 15 -42.6136 16 -42.9548 17 -98.0492 18 -98.7920 19 -98.7323 20 -98.1481 21 -98.0492 22 -98.5636 23 -98.7977 24 -98.7920 25 -98.7323 26 -98.1481 27 -98.9011 28 -98.5636 29 -98.7977 30 -98.5231 31 -98.9011 32 -98.5231 33 -77.6622 34 -77.8497 35 -77.8848 36 -77.1852 37 -78.8820 38 -77.6622 39 -78.1136 40 -78.4660 41 -78.2800 42 -78.4783 43 -77.6683 44 -78.3180 45 -78.3756 46 -77.4714 47 -78.4077 48 -78.0377 49 -77.9909 50 -77.8497 51 -78.3038 52 -78.3794 53 -77.8848 54 -78.2321 55 -78.5532 56 -78.3438 57 -78.3141 58 -77.8194 59 -77.1852 60 -77.8845 61 -78.1162 62 -78.5585 63 -78.5971 64 -78.8641 65 -78.6331 66 -78.5251 67 -78.4313 68 -78.1087 69 -78.8820 70 -78.7909 71 -79.1780 72 -78.5819 73 -78.6756 74 -78.9074 75 -78.1369 76 -78.1136 77 -78.4660 78 -78.1188 79 -78.2800 80 -78.4783 81 -77.6683 82 -78.4800 83 -78.3180 84 -78.3756 85 -77.4714 86 -78.4246 87 -78.4077 88 -78.0377 89 -77.9909 90 -78.5423 91 -78.3038 92 -78.3794 93 -78.1316 94 -78.2321 95 -78.5532 96 -78.2402 97 -78.3438 98 -78.3141 99 -77.8194 100 -78.3851 101 -77.8845 102 -78.1162 103 -77.8645 104 -78.5585 105 -78.7956 106 -78.4846 107 -78.7872 108 -78.5971 109 -78.8641 110 -78.6331 111 -78.7360 112 -78.5251 113 -78.4313 114 -78.1087 115 -78.9353 116 -78.7909 117 -79.1780 118 -79.1444 119 -78.5819 120 -78.6756 121 -78.9074 122 -78.6639 123 -78.1369 124 -78.6774 125 -78.1188 126 -78.4800 127 -78.4246 128 -78.5423 129 -78.1316 130 -78.2402 131 -78.3851 132 -77.8645 133 -78.7956 134 -78.4846 135 -78.7872 136 -78.7360 137 -78.9353 138 -79.1444 139 -78.6639 140 -78.6774 141 -42.6236 142 -42.2079 143 -41.8546 144 -42.2457 145 -41.8642 146 -42.0933 147 -41.4373 148 -41.6156 149 -42.3885 150 -42.4139 151 -41.7948 152 -41.8729 153 -41.8314 154 -42.2599 155 -41.7912 156 -41.2311 157 -42.6236 158 -42.0449 159 -42.3935 160 -42.2079 161 -42.0717 162 -42.4201 163 -41.6359 164 -42.1255 165 -42.8814 166 -42.1157 167 -42.0955 168 -41.8139 169 -41.6166 170 -42.2501 171 -41.8546 172 -42.5693 173 -42.2457 174 -42.2366 175 -41.4998 176 -42.9440 177 -42.1686 178 -40.9685 179 -41.8642 180 -42.0933 181 -41.4373 182 -41.7926 183 -41.6156 184 -42.3885 185 -42.4139 186 -42.3183 187 -41.7948 188 -41.8729 189 -41.8314 190 -42.2095 191 -42.2599 192 -41.7912 193 -41.2311 194 -42.3538 195 -42.0449 196 -42.3935 197 -42.6080 198 -42.0717 199 -42.4201 200 -42.7533 201 -41.6359 202 -42.1255 203 -42.8814 204 -42.1723 205 -42.1157 206 -42.0955 207 -41.8139 208 -41.9584 209 -41.6166 210 -42.2248 211 -42.2501 212 -42.2668 213 -42.5693 214 -42.2366 215 -41.4998 216 -42.9440 217 -42.1686 218 -40.9685 219 -41.7926 220 -42.3183 221 -42.2095 222 -42.3538 223 -42.6080 224 -42.7533 225 -42.1723 226 -41.9584 227 -42.2248 228 -42.2668 229 -39.2354 230 -38.5687 231 -38.7606 232 -38.6693 233 -38.7929 234 -39.2354 235 -39.0561 236 -38.5687 237 -38.7756 238 -38.7606 239 -38.6693 240 -38.7929 241 -38.7829 242 -39.0561 243 -38.7756 244 -38.7829 245 -96.5535 246 -96.3754 247 -97.0020 248 -96.7026 249 -96.7100 250 -96.5535 251 -97.3935 252 -96.3754 253 -97.2998 254 -97.0020 255 -96.7026 256 -96.7100 257 -96.1556 258 -97.3935 259 -97.2998 260 -96.1556 E-fermi : -3.3779 XC(G=0): -4.1968 alpha+bet : -3.4415 Fermi energy: -3.3778921954 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9397 2.00000 2 -31.9397 2.00000 3 -31.7747 2.00000 4 -31.7747 2.00000 5 -31.5235 2.00000 6 -31.5235 2.00000 7 -31.5135 2.00000 8 -31.5135 2.00000 9 -31.5102 2.00000 10 -31.5102 2.00000 11 -31.4896 2.00000 12 -31.4896 2.00000 13 -31.3919 2.00000 14 -31.3919 2.00000 15 -31.2902 2.00000 16 -31.2902 2.00000 17 -27.2871 2.00000 18 -27.2871 2.00000 19 -27.2198 2.00000 20 -27.2198 2.00000 21 -27.1786 2.00000 22 -27.1786 2.00000 23 -27.0680 2.00000 24 -27.0680 2.00000 25 -26.9548 2.00000 26 -26.9548 2.00000 27 -26.8878 2.00000 28 -26.8878 2.00000 29 -26.5018 2.00000 30 -26.5018 2.00000 31 -26.3829 2.00000 32 -26.3829 2.00000 33 -23.8249 2.00000 34 -23.8248 2.00000 35 -23.8135 2.00000 36 -23.8134 2.00000 37 -23.6984 2.00000 38 -23.6977 2.00000 39 -23.6670 2.00000 40 -23.6669 2.00000 41 -23.6319 2.00000 42 -23.6310 2.00000 43 -23.5261 2.00000 44 -23.5257 2.00000 45 -23.4989 2.00000 46 -23.4986 2.00000 47 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-0.000217 -0.002256 7.10471 0.44589 20.49387 0.013025 0.014682 0.009078 7.71185 8.39779 11.85755 0.000727 0.018716 -0.001873 0.01424 16.89543 13.64849 -0.004753 -0.001283 -0.002025 7.58789 1.94003 20.94076 0.002394 0.005643 -0.003163 2.62633 7.77364 16.55096 -0.003466 -0.008527 0.016563 5.03745 17.63418 8.84308 0.000004 -0.003581 -0.005499 2.56460 5.55428 19.70010 0.025602 -0.014002 -0.013535 1.60552 8.18923 17.67469 0.004581 0.016978 0.021080 6.44934 17.30345 8.29066 -0.011496 -0.001018 -0.005569 1.39624 5.33877 20.67502 0.015892 0.019188 0.004556 8.71063 0.59222 10.69414 0.001125 -0.007102 -0.010772 7.47516 10.66674 13.38538 0.005653 0.020745 -0.004602 -0.91507 15.19547 11.24883 -0.040702 0.011365 -0.004215 7.17445 0.22162 10.60176 -0.011212 0.002969 0.010036 5.95901 10.87535 13.59010 0.011233 0.004753 -0.023606 -0.09255 14.48410 12.43478 0.013641 -0.021214 -0.019660 1.07113 8.47556 11.80089 -0.004625 0.012698 0.007306 6.71736 17.00746 13.82318 -0.003877 0.009879 -0.001029 0.61141 1.17499 21.17859 -0.002891 -0.024140 0.015289 1.25505 8.33076 13.34216 -0.001267 0.006289 0.000516 6.34025 16.93288 12.30008 0.003253 0.002718 -0.001885 0.92267 2.58069 20.57538 0.021183 0.010401 -0.003644 2.18612 8.21326 9.03991 0.005043 -0.004832 -0.002446 2.83550 7.18541 8.03634 -0.017444 -0.004085 -0.000201 0.60157 24.33843 11.59640 0.014320 0.011811 0.002958 5.78700 14.23011 13.81029 0.002405 0.017933 0.005620 0.28693 24.42630 13.12021 0.004827 0.008035 0.012576 6.30669 12.74702 13.74130 -0.012430 0.000930 0.011033 5.04091 19.17644 18.44004 0.005756 0.015127 -0.014449 -0.06665 21.54162 19.79323 -0.012131 0.011218 0.024510 4.75986 20.74758 18.49677 0.003492 -0.005485 -0.013395 0.21173 19.91323 19.93283 0.013298 -0.012484 0.000319 5.94058 19.85215 11.25725 0.003672 -0.016430 -0.006332 1.85227 5.46594 14.09420 0.006742 -0.000217 -0.002256 6.05015 13.17885 20.49387 0.013025 0.014682 0.009078 0.61132 14.95407 17.74543 -0.029072 -0.006541 -0.017958 6.65729 21.13075 11.85755 0.000727 0.018716 -0.001873 1.06880 4.16248 13.64849 -0.004753 -0.001283 -0.002025 6.53333 14.67299 20.94076 0.002394 0.005643 -0.003163 -0.19833 14.31249 16.52581 0.002012 0.011281 0.014777 1.57177 20.50659 16.55096 -0.003466 -0.008527 0.016563 6.09201 4.90122 8.84308 0.000004 -0.003581 -0.005499 1.51004 18.28724 19.70010 0.025602 -0.014002 -0.013535 4.80458 10.39311 18.26543 -0.012677 0.005750 -0.012713 0.55096 20.92219 17.67469 0.004581 0.016978 0.021080 7.50390 4.57049 8.29066 -0.011496 -0.001018 -0.005569 0.34168 18.07172 20.67502 0.015892 0.019188 0.004556 6.26742 9.90134 18.47351 0.018653 0.009081 -0.008063 6.42060 23.39970 13.38538 0.005653 0.020745 -0.004602 0.13949 2.46252 11.24883 -0.040702 0.011365 -0.004215 -0.50686 11.61314 15.37738 -0.022413 -0.000065 0.000561 4.90445 23.60831 13.59010 0.011233 0.004753 -0.023606 0.96201 1.75114 12.43478 0.013641 -0.021214 -0.019660 0.63441 12.63355 15.01320 0.004647 0.000357 0.010256 0.01658 21.20852 11.80089 -0.004625 0.012698 0.007306 7.77192 4.27451 13.82318 -0.003877 0.009879 -0.001029 -0.44315 13.90795 21.17859 -0.002891 -0.024140 0.015289 6.56637 14.58050 16.78119 0.006717 -0.005982 -0.010611 0.20049 21.06371 13.34216 -0.001267 0.006289 0.000516 7.39481 4.19992 12.30008 0.003253 0.002718 -0.001885 -0.13189 15.31364 20.57538 0.021183 0.010401 -0.003644 6.20394 13.06292 17.00748 0.004854 0.014311 0.002467 1.13157 20.94622 9.03991 0.005043 -0.004832 -0.002446 5.06567 17.48270 16.88888 -0.014076 0.011308 0.004270 1.78094 19.91836 8.03634 -0.017444 -0.004085 -0.000201 3.62055 17.98745 17.27450 0.007533 -0.004523 -0.006087 6.84155 1.49716 13.81029 0.002405 0.017933 0.005620 7.36125 0.01406 13.74130 -0.012430 0.000930 0.011033 6.09547 6.44349 18.44004 0.005756 0.015127 -0.014449 0.98791 8.80867 19.79323 -0.012131 0.011218 0.024510 5.81441 8.01463 18.49677 0.003492 -0.005485 -0.013395 1.26629 7.18027 19.93283 0.013298 -0.012484 0.000319 1.66588 2.22111 17.74543 -0.029072 -0.006541 -0.017958 0.85623 1.57953 16.52581 0.002012 0.011281 0.014777 3.75003 23.12607 18.26543 -0.012677 0.005750 -0.012713 5.21286 22.63429 18.47351 0.018653 0.009081 -0.008063 -1.56142 24.34610 15.37738 -0.022413 -0.000065 0.000561 -0.42015 25.36650 15.01320 0.004647 0.000357 0.010256 7.62092 1.84755 16.78119 0.006717 -0.005982 -0.010611 7.25850 0.32997 17.00748 0.004854 0.014311 0.002467 6.12023 4.74974 16.88888 -0.014076 0.011308 0.004270 4.67511 5.25449 17.27450 0.007533 -0.004523 -0.006087 8.89397 7.92960 9.19312 -0.008349 -0.017608 -0.002460 4.74069 9.90807 10.32005 -0.001925 0.003183 -0.005753 5.81793 6.64988 14.08736 -0.003834 -0.002532 0.006992 1.91847 18.98088 11.21202 0.001736 0.004856 0.000160 5.75220 2.55533 18.91770 -0.011498 -0.003872 -0.011351 7.83941 20.66255 9.19312 -0.008349 -0.017608 -0.002460 -0.80124 17.44778 16.65831 -0.005448 0.001021 0.000352 3.68613 22.64103 10.32005 -0.001925 0.003183 -0.005753 2.80259 15.68097 15.32901 -0.006745 -0.000360 -0.004464 4.76337 19.38283 14.08736 -0.003834 -0.002532 0.006992 2.97303 6.24793 11.21202 0.001736 0.004856 0.000160 4.69764 15.28829 18.91770 -0.011498 -0.003872 -0.011351 1.81561 12.69086 18.97917 0.002610 -0.005181 -0.009954 0.25332 4.71482 16.65831 -0.005448 0.001021 0.000352 3.85715 2.94801 15.32901 -0.006745 -0.000360 -0.004464 0.76105 25.42382 18.97917 0.002610 -0.005181 -0.009954 1.62250 9.74081 10.34525 -0.002365 -0.003956 0.008815 7.72035 10.29739 11.25846 -0.000363 -0.000288 -0.012563 3.09442 5.99717 15.61599 -0.007165 -0.001132 0.009788 4.68248 19.65258 9.65923 0.002462 0.005066 -0.012306 2.83571 3.61664 18.35989 0.004704 0.002664 0.003949 0.56795 22.47376 10.34525 -0.002365 -0.003956 0.008815 5.96890 16.14987 15.51855 0.001567 0.009578 0.012916 6.66579 23.03035 11.25846 -0.000363 -0.000288 -0.012563 -0.16482 14.91750 14.51732 0.009547 -0.011183 -0.004139 2.03986 18.73013 15.61599 -0.007165 -0.001132 0.009788 5.73703 6.91963 9.65923 0.002462 0.005066 -0.012306 1.78115 16.34960 18.35989 0.004704 0.002664 0.003949 4.54103 12.03372 19.97714 0.013486 -0.001096 0.017095 7.02345 3.41691 15.51855 0.001567 0.009578 0.012916 0.88973 2.18454 14.51732 0.009547 -0.011183 -0.004139 3.48647 24.76667 19.97714 0.013486 -0.001096 0.017095 ----------------------------------------------------------------------------------- total drift: 0.009990 0.011277 0.031912 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7808831887 eV energy without entropy= -1371.7808831887 energy(sigma->0) = -1371.78088319 d Force = 0.3922620E-02[ 0.177E-02, 0.608E-02] d Energy = 0.3934146E-02-0.115E-04 d Force = 0.5000107E+02[ 0.501E+02, 0.499E+02] d Ewald = 0.5000103E+02 0.417E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003934 1 .order -0.003923 -0.006078 -0.001767 (g-gl).g = 0.134E-01 g.g = 0.124E-01 gl.gl = 0.137E-01 g(Force) = 0.124E-01 g(Stress)= 0.000E+00 ortho = 0.138E-02 gamma = 0.97226 trial = 0.44313 opt step = 0.62479 (harmonic = 0.62479) maximal distance =0.01874108 next E = -1371.781234 (d E = -0.00428) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2869233E-03 (-0.1107444E+00) number of electron 1120.0000021 magnetization augmentation part 70.0555790 magnetization free energy = -0.135098763357E+04 energy without entropy= -0.135098763357E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2196855E-02 (-0.2408893E-02) number of electron 1120.0000021 magnetization augmentation part 70.0576737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9140 0.9140 free energy = -0.135098983042E+04 energy without entropy= -0.135098983042E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1016112E-03 (-0.4619103E-04) number of electron 1120.0000021 magnetization augmentation part 70.0566478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 1.0261 1.7935 free energy = -0.135098972881E+04 energy without entropy= -0.135098972881E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2060054E-04 (-0.3809037E-04) number of electron 1120.0000021 magnetization augmentation part 70.0555223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 2.1208 0.9132 0.9132 free energy = -0.135098970821E+04 energy without entropy= -0.135098970821E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5032503E-05 (-0.6781500E-05) number of electron 1120.0000021 magnetization augmentation part 70.0555223 magnetization free energy = -0.135098971324E+04 energy without entropy= -0.135098971324E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3696 2 -42.7350 3 -43.3696 4 -42.7690 5 -42.8986 6 -42.9805 7 -42.6991 8 -42.7350 9 -42.6127 10 -42.7690 11 -42.8986 12 -42.9534 13 -42.9805 14 -42.6991 15 -42.6127 16 -42.9534 17 -98.0486 18 -98.7913 19 -98.7333 20 -98.1503 21 -98.0486 22 -98.5640 23 -98.7996 24 -98.7913 25 -98.7333 26 -98.1503 27 -98.8995 28 -98.5640 29 -98.7996 30 -98.5232 31 -98.8995 32 -98.5232 33 -77.6697 34 -77.8507 35 -77.8844 36 -77.1742 37 -78.8822 38 -77.6697 39 -78.1126 40 -78.4707 41 -78.2781 42 -78.4791 43 -77.6672 44 -78.3183 45 -78.3794 46 -77.4749 47 -78.4058 48 -78.0345 49 -77.9932 50 -77.8507 51 -78.3035 52 -78.3806 53 -77.8844 54 -78.2313 55 -78.5534 56 -78.3426 57 -78.3151 58 -77.8197 59 -77.1742 60 -77.8853 61 -78.1165 62 -78.5576 63 -78.5951 64 -78.8643 65 -78.6311 66 -78.5196 67 -78.4315 68 -78.1124 69 -78.8822 70 -78.7877 71 -79.1810 72 -78.5815 73 -78.6745 74 -78.9066 75 -78.1356 76 -78.1126 77 -78.4707 78 -78.1184 79 -78.2781 80 -78.4791 81 -77.6672 82 -78.4791 83 -78.3183 84 -78.3794 85 -77.4749 86 -78.4220 87 -78.4058 88 -78.0345 89 -77.9932 90 -78.5396 91 -78.3035 92 -78.3806 93 -78.1289 94 -78.2313 95 -78.5534 96 -78.2405 97 -78.3426 98 -78.3151 99 -77.8197 100 -78.3847 101 -77.8853 102 -78.1165 103 -77.8664 104 -78.5576 105 -78.7936 106 -78.4833 107 -78.7895 108 -78.5951 109 -78.8643 110 -78.6311 111 -78.7359 112 -78.5196 113 -78.4315 114 -78.1124 115 -78.9359 116 -78.7877 117 -79.1810 118 -79.1420 119 -78.5815 120 -78.6745 121 -78.9066 122 -78.6644 123 -78.1356 124 -78.6769 125 -78.1184 126 -78.4791 127 -78.4220 128 -78.5396 129 -78.1289 130 -78.2405 131 -78.3847 132 -77.8664 133 -78.7936 134 -78.4833 135 -78.7895 136 -78.7359 137 -78.9359 138 -79.1420 139 -78.6644 140 -78.6769 141 -42.6244 142 -42.2082 143 -41.8554 144 -42.2446 145 -41.8588 146 -42.0920 147 -41.4354 148 -41.6159 149 -42.3902 150 -42.4116 151 -41.7924 152 -41.8771 153 -41.8363 154 -42.2508 155 -41.7871 156 -41.2329 157 -42.6244 158 -42.0403 159 -42.3992 160 -42.2082 161 -42.0655 162 -42.4214 163 -41.6368 164 -42.1264 165 -42.8789 166 -42.1169 167 -42.0930 168 -41.8155 169 -41.6158 170 -42.2504 171 -41.8554 172 -42.5671 173 -42.2446 174 -42.2311 175 -41.4997 176 -42.9471 177 -42.1666 178 -40.9665 179 -41.8588 180 -42.0920 181 -41.4354 182 -41.7923 183 -41.6159 184 -42.3902 185 -42.4116 186 -42.3183 187 -41.7924 188 -41.8771 189 -41.8363 190 -42.2101 191 -42.2508 192 -41.7871 193 -41.2329 194 -42.3548 195 -42.0403 196 -42.3992 197 -42.6051 198 -42.0655 199 -42.4214 200 -42.7489 201 -41.6368 202 -42.1264 203 -42.8789 204 -42.1733 205 -42.1169 206 -42.0930 207 -41.8155 208 -41.9577 209 -41.6158 210 -42.2247 211 -42.2504 212 -42.2652 213 -42.5671 214 -42.2311 215 -41.4997 216 -42.9471 217 -42.1666 218 -40.9665 219 -41.7923 220 -42.3183 221 -42.2101 222 -42.3548 223 -42.6051 224 -42.7489 225 -42.1733 226 -41.9577 227 -42.2247 228 -42.2652 229 -39.2319 230 -38.5662 231 -38.7593 232 -38.6708 233 -38.7938 234 -39.2319 235 -39.0549 236 -38.5662 237 -38.7751 238 -38.7593 239 -38.6708 240 -38.7938 241 -38.7823 242 -39.0549 243 -38.7751 244 -38.7823 245 -96.5508 246 -96.3738 247 -97.0003 248 -96.7017 249 -96.7104 250 -96.5508 251 -97.3927 252 -96.3738 253 -97.2997 254 -97.0003 255 -96.7017 256 -96.7104 257 -96.1559 258 -97.3927 259 -97.2997 260 -96.1559 E-fermi : -3.3768 XC(G=0): -4.1964 alpha+bet : -3.4415 Fermi energy: -3.3768415976 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9363 2.00000 2 -31.9363 2.00000 3 -31.7736 2.00000 4 -31.7736 2.00000 5 -31.5239 2.00000 6 -31.5239 2.00000 7 -31.5132 2.00000 8 -31.5132 2.00000 9 -31.5099 2.00000 10 -31.5099 2.00000 11 -31.4883 2.00000 12 -31.4883 2.00000 13 -31.3933 2.00000 14 -31.3933 2.00000 15 -31.2877 2.00000 16 -31.2877 2.00000 17 -27.2847 2.00000 18 -27.2847 2.00000 19 -27.2199 2.00000 20 -27.2198 2.00000 21 -27.1763 2.00000 22 -27.1763 2.00000 23 -27.0665 2.00000 24 -27.0665 2.00000 25 -26.9528 2.00000 26 -26.9528 2.00000 27 -26.8855 2.00000 28 -26.8855 2.00000 29 -26.4999 2.00000 30 -26.4998 2.00000 31 -26.3808 2.00000 32 -26.3808 2.00000 33 -23.8244 2.00000 34 -23.8243 2.00000 35 -23.8141 2.00000 36 -23.8140 2.00000 37 -23.6983 2.00000 38 -23.6976 2.00000 39 -23.6638 2.00000 40 -23.6638 2.00000 41 -23.6316 2.00000 42 -23.6306 2.00000 43 -23.5262 2.00000 44 -23.5258 2.00000 45 -23.4990 2.00000 46 -23.4987 2.00000 47 -23.4662 2.00000 48 -23.4640 2.00000 49 -23.4363 2.00000 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0.002204 0.026111 -0.001646 0.01431 16.89547 13.64874 -0.006071 -0.006190 -0.001561 7.58862 1.94065 20.94090 0.001738 0.001811 -0.003632 2.62507 7.77290 16.55206 -0.001181 -0.011220 0.015675 5.03723 17.63450 8.84238 -0.010155 0.007722 -0.000873 2.56531 5.55458 19.70025 0.028300 -0.016786 -0.019324 1.60975 8.19159 17.68014 0.004614 0.019086 0.019917 6.44863 17.30388 8.28962 -0.019762 -0.007335 -0.003614 1.39695 5.33873 20.67515 0.013575 0.019291 0.003151 8.70984 0.59571 10.69489 -0.000028 -0.009901 -0.010426 7.47462 10.66620 13.38474 0.005270 0.021751 -0.003326 -0.91668 15.19730 11.24910 -0.050875 0.020770 -0.005787 7.17422 0.22194 10.60055 -0.008214 0.003786 0.011347 5.95847 10.87528 13.59002 0.019522 0.006810 -0.018089 -0.09465 14.48661 12.43577 0.013624 -0.021408 -0.016356 1.07119 8.47494 11.80088 -0.003200 0.018871 0.002597 6.71772 17.00634 13.82274 -0.005015 0.007451 0.004487 0.61244 1.17577 21.17903 -0.000310 -0.023954 0.008774 1.25478 8.32986 13.34221 0.000703 0.010508 0.003801 6.34005 16.93209 12.29974 0.005980 0.006205 0.002392 0.92367 2.58080 20.57557 0.021212 0.018953 -0.005609 2.18534 8.21283 9.03880 0.004228 -0.001792 -0.001656 2.83165 7.18556 8.03290 -0.014267 -0.004803 -0.003003 0.60180 24.33851 11.59631 0.013766 0.008600 -0.002288 5.78662 14.22938 13.81168 0.002272 0.017587 0.004575 0.28714 24.42557 13.11994 0.004548 0.008161 0.014239 6.30741 12.74673 13.74038 -0.019304 0.006986 0.005691 5.04129 19.17640 18.43989 0.005238 0.013032 -0.014584 -0.06796 21.54124 19.79763 -0.012669 0.014328 0.024357 4.76029 20.74745 18.49649 0.004789 -0.006416 -0.012394 0.21295 19.91300 19.93211 0.009260 -0.012102 -0.004913 5.94018 19.85137 11.25674 0.010733 -0.014212 0.001574 1.85224 5.46613 14.09362 0.004719 -0.001428 -0.004296 6.05107 13.17883 20.49449 0.012811 0.018034 0.010282 0.61168 14.95428 17.74620 -0.029902 -0.006749 -0.021261 6.65677 21.12955 11.85773 0.002204 0.026111 -0.001646 1.06887 4.16251 13.64874 -0.006071 -0.006190 -0.001561 6.53406 14.67361 20.94090 0.001738 0.001811 -0.003632 -0.19806 14.31201 16.52637 0.004181 0.013686 0.015710 1.57051 20.50585 16.55206 -0.001181 -0.011220 0.015675 6.09179 4.90155 8.84238 -0.010155 0.007722 -0.000873 1.51075 18.28754 19.70025 0.028300 -0.016786 -0.019324 4.80466 10.39285 18.26475 -0.012071 0.002029 -0.015179 0.55519 20.92454 17.68014 0.004614 0.019086 0.019917 7.50319 4.57092 8.28962 -0.019762 -0.007335 -0.003614 0.34239 18.07168 20.67515 0.013575 0.019291 0.003151 6.26722 9.90163 18.47374 0.023113 0.007841 -0.007299 6.42006 23.39915 13.38474 0.005270 0.021751 -0.003326 0.13788 2.46435 11.24910 -0.050875 0.020770 -0.005787 -0.50684 11.61270 15.37704 -0.018642 -0.000585 -0.000616 4.90392 23.60824 13.59002 0.019522 0.006810 -0.018089 0.95990 1.75366 12.43577 0.013624 -0.021408 -0.016356 0.63468 12.63305 15.01291 0.002956 -0.008833 0.010240 0.01663 21.20789 11.80088 -0.003200 0.018871 0.002597 7.77228 4.27339 13.82274 -0.005015 0.007451 0.004487 -0.44212 13.90872 21.17903 -0.000310 -0.023954 0.008774 6.56660 14.58015 16.78184 0.007306 -0.002614 -0.012068 0.20022 21.06281 13.34221 0.000703 0.010508 0.003801 7.39461 4.19913 12.29974 0.005980 0.006205 0.002392 -0.13089 15.31376 20.57557 0.021212 0.018953 -0.005609 6.20430 13.06274 17.00821 0.007937 0.016696 0.004922 1.13078 20.94579 9.03880 0.004228 -0.001792 -0.001656 5.06643 17.48224 16.88923 -0.015614 0.011020 0.002036 1.77709 19.91851 8.03290 -0.014267 -0.004803 -0.003003 3.62080 17.98647 17.27519 0.014148 -0.005565 -0.005577 6.84118 1.49642 13.81168 0.002272 0.017587 0.004575 7.36197 0.01378 13.74038 -0.019304 0.006986 0.005691 6.09584 6.44345 18.43989 0.005238 0.013032 -0.014584 0.98660 8.80829 19.79763 -0.012669 0.014328 0.024357 5.81485 8.01450 18.49649 0.004789 -0.006416 -0.012394 1.26751 7.18004 19.93211 0.009260 -0.012102 -0.004913 1.66623 2.22132 17.74620 -0.029902 -0.006749 -0.021261 0.85650 1.57905 16.52637 0.004181 0.013686 0.015710 3.75010 23.12581 18.26475 -0.012071 0.002029 -0.015179 5.21266 22.63459 18.47374 0.023113 0.007841 -0.007299 -1.56140 24.34565 15.37704 -0.018642 -0.000585 -0.000616 -0.41988 25.36601 15.01291 0.002956 -0.008833 0.010240 7.62116 1.84720 16.78184 0.007306 -0.002614 -0.012068 7.25886 0.32979 17.00821 0.007937 0.016696 0.004922 6.12099 4.74929 16.88923 -0.015614 0.011020 0.002036 4.67536 5.25352 17.27519 0.014148 -0.005565 -0.005577 8.89332 7.92967 9.19341 -0.008587 -0.016798 -0.002793 4.74090 9.90833 10.32010 -0.002552 0.004276 -0.007003 5.81761 6.64977 14.08753 -0.003586 -0.003053 0.006628 1.91811 18.98139 11.21118 0.003142 0.006252 -0.000897 5.75245 2.55495 18.91812 -0.010989 -0.003149 -0.010737 7.83876 20.66263 9.19341 -0.008587 -0.016798 -0.002793 -0.80117 17.44773 16.65853 -0.004779 0.000323 0.000049 3.68634 22.64129 10.32010 -0.002552 0.004276 -0.007003 2.80289 15.68068 15.32921 -0.007177 0.000195 -0.003866 4.76305 19.38272 14.08753 -0.003586 -0.003053 0.006628 2.97267 6.24843 11.21118 0.003142 0.006252 -0.000897 4.69789 15.28791 18.91812 -0.010989 -0.003149 -0.010737 1.81631 12.69079 18.97876 0.001054 -0.005405 -0.008874 0.25339 4.71477 16.65853 -0.004779 0.000323 0.000049 3.85745 2.94773 15.32921 -0.007177 0.000195 -0.003866 0.76175 25.42374 18.97876 0.001054 -0.005405 -0.008874 1.62276 9.74000 10.34535 -0.001688 -0.004539 0.008909 7.72053 10.29624 11.25909 -0.001552 0.000299 -0.013446 3.09433 5.99692 15.61613 -0.009004 -0.001683 0.009331 4.68230 19.65300 9.65888 0.002451 0.004624 -0.011536 2.83600 3.61688 18.36041 0.005311 0.002409 0.004043 0.56820 22.47296 10.34535 -0.001688 -0.004539 0.008909 5.96919 16.14932 15.51870 0.001989 0.008717 0.013687 6.66597 23.02919 11.25909 -0.001552 0.000299 -0.013446 -0.16460 14.91739 14.51787 0.008898 -0.011382 -0.004253 2.03977 18.72987 15.61613 -0.009004 -0.001683 0.009331 5.73686 6.92005 9.65888 0.002451 0.004624 -0.011536 1.78144 16.34984 18.36041 0.005311 0.002409 0.004043 4.54183 12.03448 19.97765 0.012580 -0.001721 0.016069 7.02375 3.41636 15.51870 0.001989 0.008717 0.013687 0.88996 2.18443 14.51787 0.008898 -0.011382 -0.004253 3.48727 24.76743 19.97765 0.012580 -0.001721 0.016069 ----------------------------------------------------------------------------------- total drift: 0.012754 0.004351 0.028705 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7813196604 eV energy without entropy= -1371.7813196604 energy(sigma->0) = -1371.78131966 d Force = 0.4147756E-03[ 0.105E-03, 0.724E-03] d Energy = 0.4364717E-03-0.217E-04 d Force = 0.2055669E+02[ 0.206E+02, 0.205E+02] d Ewald = 0.2055669E+02 0.176E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3139851E-02 (-0.5813992E+00) number of electron 1120.0000015 magnetization augmentation part 70.0559524 magnetization free energy = -0.135098656836E+04 energy without entropy= -0.135098656836E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1160029E-01 (-0.1251417E-01) number of electron 1120.0000015 magnetization augmentation part 70.0578424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9321 0.9321 free energy = -0.135099816865E+04 energy without entropy= -0.135099816865E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5239302E-03 (-0.2232675E-03) number of electron 1120.0000015 magnetization augmentation part 70.0570816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4041 1.0403 1.7679 free energy = -0.135099764472E+04 energy without entropy= -0.135099764472E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1262593E-03 (-0.1820872E-03) number of electron 1120.0000015 magnetization augmentation part 70.0562594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3023 2.0034 0.9518 0.9518 free energy = -0.135099751846E+04 energy without entropy= -0.135099751846E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.8760107E-06 (-0.3381547E-04) number of electron 1120.0000015 magnetization augmentation part 70.0565570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 2.3975 1.0536 1.0536 0.8339 free energy = -0.135099751759E+04 energy without entropy= -0.135099751759E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1224582E-04 (-0.9111750E-05) number of electron 1120.0000015 magnetization augmentation part 70.0565016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 2.4373 1.0133 1.0133 1.0043 1.0043 free energy = -0.135099752983E+04 energy without entropy= -0.135099752983E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.6956281E-05 (-0.3734280E-06) number of electron 1120.0000015 magnetization augmentation part 70.0565016 magnetization free energy = -0.135099753679E+04 energy without entropy= -0.135099753679E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3669 2 -42.7305 3 -43.3669 4 -42.7642 5 -42.8913 6 -42.9835 7 -42.6965 8 -42.7305 9 -42.6121 10 -42.7642 11 -42.8913 12 -42.9508 13 -42.9835 14 -42.6965 15 -42.6121 16 -42.9508 17 -98.0461 18 -98.7858 19 -98.7310 20 -98.1496 21 -98.0461 22 -98.5594 23 -98.7959 24 -98.7858 25 -98.7310 26 -98.1496 27 -98.8974 28 -98.5594 29 -98.7959 30 -98.5213 31 -98.8974 32 -98.5213 33 -77.6599 34 -77.8510 35 -77.8724 36 -77.1869 37 -78.8792 38 -77.6599 39 -78.1035 40 -78.4672 41 -78.2735 42 -78.4749 43 -77.6762 44 -78.3113 45 -78.3727 46 -77.4757 47 -78.4062 48 -78.0385 49 -77.9880 50 -77.8510 51 -78.3001 52 -78.3799 53 -77.8724 54 -78.2327 55 -78.5475 56 -78.3337 57 -78.3149 58 -77.8137 59 -77.1869 60 -77.8799 61 -78.1135 62 -78.5531 63 -78.5894 64 -78.8621 65 -78.6284 66 -78.5078 67 -78.4329 68 -78.1252 69 -78.8792 70 -78.7807 71 -79.1762 72 -78.5801 73 -78.6691 74 -78.9082 75 -78.1359 76 -78.1035 77 -78.4672 78 -78.1099 79 -78.2735 80 -78.4749 81 -77.6762 82 -78.4754 83 -78.3113 84 -78.3727 85 -77.4757 86 -78.4133 87 -78.4062 88 -78.0385 89 -77.9880 90 -78.5417 91 -78.3001 92 -78.3799 93 -78.1254 94 -78.2327 95 -78.5475 96 -78.2463 97 -78.3337 98 -78.3149 99 -77.8137 100 -78.3867 101 -77.8799 102 -78.1135 103 -77.8644 104 -78.5531 105 -78.7898 106 -78.4810 107 -78.7942 108 -78.5894 109 -78.8621 110 -78.6284 111 -78.7375 112 -78.5078 113 -78.4329 114 -78.1252 115 -78.9376 116 -78.7807 117 -79.1762 118 -79.1359 119 -78.5801 120 -78.6691 121 -78.9082 122 -78.6684 123 -78.1359 124 -78.6755 125 -78.1099 126 -78.4754 127 -78.4133 128 -78.5417 129 -78.1254 130 -78.2463 131 -78.3867 132 -77.8644 133 -78.7898 134 -78.4810 135 -78.7942 136 -78.7375 137 -78.9376 138 -79.1359 139 -78.6684 140 -78.6755 141 -42.6189 142 -42.2026 143 -41.8589 144 -42.2426 145 -41.8510 146 -42.0884 147 -41.4366 148 -41.6080 149 -42.3880 150 -42.4035 151 -41.7825 152 -41.8787 153 -41.8340 154 -42.2290 155 -41.7882 156 -41.2543 157 -42.6189 158 -42.0302 159 -42.3869 160 -42.2026 161 -42.0565 162 -42.4268 163 -41.6371 164 -42.1231 165 -42.8761 166 -42.1141 167 -42.0860 168 -41.8216 169 -41.6155 170 -42.2547 171 -41.8589 172 -42.5529 173 -42.2426 174 -42.2219 175 -41.4991 176 -42.9469 177 -42.1619 178 -40.9641 179 -41.8510 180 -42.0884 181 -41.4366 182 -41.7997 183 -41.6080 184 -42.3880 185 -42.4035 186 -42.3185 187 -41.7825 188 -41.8787 189 -41.8340 190 -42.2139 191 -42.2290 192 -41.7882 193 -41.2543 194 -42.3529 195 -42.0302 196 -42.3869 197 -42.5904 198 -42.0565 199 -42.4268 200 -42.7377 201 -41.6371 202 -42.1231 203 -42.8761 204 -42.1730 205 -42.1141 206 -42.0860 207 -41.8216 208 -41.9673 209 -41.6155 210 -42.2263 211 -42.2547 212 -42.2632 213 -42.5529 214 -42.2219 215 -41.4991 216 -42.9469 217 -42.1619 218 -40.9641 219 -41.7997 220 -42.3185 221 -42.2139 222 -42.3529 223 -42.5904 224 -42.7377 225 -42.1730 226 -41.9673 227 -42.2263 228 -42.2632 229 -39.2261 230 -38.5652 231 -38.7532 232 -38.6715 233 -38.7943 234 -39.2261 235 -39.0505 236 -38.5652 237 -38.7725 238 -38.7532 239 -38.6715 240 -38.7943 241 -38.7798 242 -39.0505 243 -38.7725 244 -38.7798 245 -96.5468 246 -96.3711 247 -96.9948 248 -96.6996 249 -96.7111 250 -96.5468 251 -97.3904 252 -96.3711 253 -97.2968 254 -96.9948 255 -96.6996 256 -96.7111 257 -96.1546 258 -97.3904 259 -97.2968 260 -96.1546 E-fermi : -3.3717 XC(G=0): -4.1943 alpha+bet : -3.4415 Fermi energy: -3.3716823012 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9306 2.00000 2 -31.9306 2.00000 3 -31.7693 2.00000 4 -31.7693 2.00000 5 -31.5238 2.00000 6 -31.5238 2.00000 7 -31.5112 2.00000 8 -31.5112 2.00000 9 -31.5074 2.00000 10 -31.5074 2.00000 11 -31.4823 2.00000 12 -31.4823 2.00000 13 -31.3939 2.00000 14 -31.3939 2.00000 15 -31.2867 2.00000 16 -31.2867 2.00000 17 -27.2828 2.00000 18 -27.2828 2.00000 19 -27.2194 2.00000 20 -27.2193 2.00000 21 -27.1750 2.00000 22 -27.1750 2.00000 23 -27.0667 2.00000 24 -27.0667 2.00000 25 -26.9505 2.00000 26 -26.9505 2.00000 27 -26.8834 2.00000 28 -26.8834 2.00000 29 -26.5008 2.00000 30 -26.5008 2.00000 31 -26.3784 2.00000 32 -26.3784 2.00000 33 -23.8185 2.00000 34 -23.8184 2.00000 35 -23.8050 2.00000 36 -23.8049 2.00000 37 -23.6978 2.00000 38 -23.6971 2.00000 39 -23.6568 2.00000 40 -23.6567 2.00000 41 -23.6325 2.00000 42 -23.6315 2.00000 43 -23.5230 2.00000 44 -23.5226 2.00000 45 -23.4933 2.00000 46 -23.4930 2.00000 47 -23.4698 2.00000 48 -23.4676 2.00000 49 -23.4355 2.00000 50 -23.4355 2.00000 51 -23.4180 2.00000 52 -23.4157 2.00000 53 -23.3948 2.00000 54 -23.3946 2.00000 55 -23.3159 2.00000 56 -23.3156 2.00000 57 -23.2956 2.00000 58 -23.2951 2.00000 59 -23.2379 2.00000 60 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0.010842 -0.000748 2.56741 5.55497 19.70025 0.001823 0.003329 0.011016 1.61939 8.19725 17.69279 0.004508 0.023321 0.017758 6.44670 17.30471 8.28721 -0.020564 -0.012955 -0.005047 1.39880 5.33897 20.67552 -0.014851 -0.003816 0.008978 8.70806 0.60341 10.69642 -0.014175 -0.010254 -0.016684 7.47349 10.66534 13.38324 0.003739 0.023730 0.000816 -0.92122 15.20180 11.24963 -0.029224 0.008773 0.000848 7.17357 0.22271 10.59803 0.005082 0.016085 0.009128 5.95761 10.87524 13.58952 0.023773 0.007634 -0.012142 -0.09917 14.49191 12.43774 0.014617 -0.024303 0.022121 1.07127 8.47385 11.80090 -0.001939 0.027320 -0.006152 6.71846 17.00395 13.82183 -0.005001 0.007095 0.007104 0.61474 1.17710 21.18016 0.004493 -0.019708 -0.004121 1.25419 8.32801 13.34240 -0.004262 0.004642 -0.007602 6.33971 16.93042 12.29903 0.008965 0.009709 0.006080 0.92631 2.58140 20.57590 0.020242 0.022310 -0.008106 2.18365 8.21183 9.03627 0.001463 0.001254 -0.001121 2.82271 7.18581 8.02506 -0.002931 -0.007707 -0.014227 0.60257 24.33885 11.59608 0.008521 -0.005399 -0.019251 5.78580 14.22803 13.81492 -0.000817 -0.011552 -0.017997 0.28769 24.42406 13.11959 -0.000988 0.002173 0.020417 6.30869 12.74621 13.73842 -0.028320 0.012623 -0.003200 5.04222 19.17654 18.43932 0.005907 0.005610 -0.013370 -0.07113 21.54064 19.80797 -0.021180 -0.005414 0.016190 4.76137 20.74704 18.49564 0.007784 -0.006788 -0.008794 0.21585 19.91226 19.93038 0.004109 -0.015196 -0.013969 5.93945 19.84935 11.25562 0.015419 -0.011846 0.008191 1.85225 5.46652 14.09223 0.003117 -0.002745 -0.005387 6.05337 13.17911 20.49606 0.001170 0.013707 0.011611 0.61196 14.95464 17.74757 -0.019894 0.004825 -0.020494 6.65564 21.12730 11.85811 0.001968 0.018613 -0.001126 1.06893 4.16249 13.64925 -0.006327 -0.005729 -0.003578 6.53575 14.67504 20.94116 0.005069 -0.017190 -0.010843 -0.19736 14.31116 16.52791 0.007915 0.016190 0.016756 1.56765 20.50399 16.55482 -0.000059 -0.008278 0.020162 6.09111 4.90242 8.84076 -0.017577 0.010842 -0.000748 1.51285 18.28793 19.70025 0.001823 0.003329 0.011016 4.80463 10.39230 18.26294 -0.016170 -0.001321 -0.014653 0.56483 20.93020 17.69279 0.004508 0.023321 0.017758 7.50126 4.57175 8.28721 -0.020564 -0.012955 -0.005047 0.34424 18.07193 20.67552 -0.014851 -0.003816 0.008978 6.26717 9.90244 18.47412 0.011188 0.002469 -0.016557 6.41894 23.39830 13.38324 0.003739 0.023730 0.000816 0.13334 2.46884 11.24963 -0.029224 0.008773 0.000848 -0.50711 11.61167 15.37624 0.017349 -0.002425 -0.012157 4.90305 23.60820 13.58952 0.023773 0.007634 -0.012142 0.95538 1.75896 12.43774 0.014617 -0.024303 0.022121 0.63532 12.63178 15.01241 0.000468 -0.030239 0.010013 0.01671 21.20680 11.80090 -0.001939 0.027320 -0.006152 7.77302 4.27100 13.82183 -0.005001 0.007095 0.007104 -0.43982 13.91006 21.18016 0.004493 -0.019708 -0.004121 6.56725 14.57931 16.78309 0.009285 -0.005012 -0.007121 0.19963 21.06096 13.34240 -0.004262 0.004642 -0.007602 7.39427 4.19747 12.29903 0.008965 0.009709 0.006080 -0.12825 15.31435 20.57590 0.020242 0.022310 -0.008106 6.20527 13.06264 17.00994 0.001045 -0.000819 -0.000021 1.12909 20.94479 9.03627 0.001463 0.001254 -0.001121 5.06786 17.48140 16.89005 -0.012193 0.006517 -0.008047 1.76815 19.91876 8.02506 -0.002931 -0.007707 -0.014227 3.62161 17.98417 17.27666 0.019812 -0.006358 -0.006261 6.84036 1.49507 13.81492 -0.000817 -0.011552 -0.017997 7.36325 0.01325 13.73842 -0.028320 0.012623 -0.003200 6.09678 6.44358 18.43932 0.005907 0.005610 -0.013370 0.98343 8.80768 19.80797 -0.021180 -0.005414 0.016190 5.81593 8.01409 18.49564 0.007784 -0.006788 -0.008794 1.27041 7.17931 19.93038 0.004109 -0.015196 -0.013969 1.66652 2.22168 17.74757 -0.019894 0.004825 -0.020494 0.85720 1.57820 16.52791 0.007915 0.016190 0.016756 3.75007 23.12525 18.26294 -0.016170 -0.001321 -0.014653 5.21261 22.63539 18.47412 0.011188 0.002469 -0.016557 -1.56166 24.34463 15.37624 0.017349 -0.002425 -0.012157 -0.41923 25.36473 15.01241 0.000468 -0.030239 0.010013 7.62180 1.84636 16.78309 0.009285 -0.005012 -0.007121 7.25983 0.32969 17.00994 0.001045 -0.000819 -0.000021 6.12242 4.74844 16.89005 -0.012193 0.006517 -0.008047 4.67617 5.25122 17.27666 0.019812 -0.006358 -0.006261 8.89169 7.92954 9.19402 -0.008920 -0.013610 -0.003421 4.74133 9.90899 10.32007 -0.003386 0.001304 -0.005037 5.81682 6.64946 14.08803 -0.002661 -0.002815 0.006555 1.91735 18.98265 11.20927 0.003211 0.006499 -0.002494 5.75282 2.55404 18.91887 -0.008361 -0.001593 -0.009486 7.83713 20.66250 9.19402 -0.008920 -0.013610 -0.003421 -0.80109 17.44763 16.65901 -0.003478 -0.001029 -0.001039 3.68677 22.64195 10.32007 -0.003386 0.001304 -0.005037 2.80345 15.68004 15.32959 -0.007622 0.001379 -0.003229 4.76226 19.38241 14.08803 -0.002661 -0.002815 0.006555 2.97191 6.24969 11.20927 0.003211 0.006499 -0.002494 4.69826 15.28700 18.91887 -0.008361 -0.001593 -0.009486 1.81791 12.69053 18.97769 0.001489 -0.006444 -0.007834 0.25347 4.71467 16.65901 -0.003478 -0.001029 -0.001039 3.85801 2.94709 15.32959 -0.007622 0.001379 -0.003229 0.76335 25.42349 18.97769 0.001489 -0.006444 -0.007834 1.62329 9.73810 10.34573 -0.000965 -0.004590 0.006550 7.72092 10.29363 11.26028 -0.002808 0.000408 -0.015345 3.09395 5.99631 15.61661 -0.011878 -0.000632 0.008243 4.68196 19.65403 9.65790 0.002349 0.001588 -0.012623 2.83673 3.61747 18.36165 0.008624 0.005314 0.005652 0.56874 22.47106 10.34573 -0.000965 -0.004590 0.006550 5.96988 16.14822 15.51927 0.001714 0.005997 0.012743 6.66636 23.02659 11.26028 -0.002808 0.000408 -0.015345 -0.16393 14.91694 14.51906 0.007847 -0.009737 0.000614 2.03939 18.72927 15.61661 -0.011878 -0.000632 0.008243 5.73652 6.92107 9.65790 0.002349 0.001588 -0.012623 1.78217 16.35043 18.36165 0.008624 0.005314 0.005652 4.54385 12.03616 19.97907 0.011290 -0.005583 0.014575 7.02444 3.41527 15.51927 0.001714 0.005997 0.012743 0.89062 2.18398 14.51906 0.007847 -0.009737 0.000614 3.48929 24.76911 19.97907 0.011290 -0.005583 0.014575 ----------------------------------------------------------------------------------- total drift: 0.011508 0.020611 0.030325 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7850224876 eV energy without entropy= -1371.7850224876 energy(sigma->0) = -1371.78502249 d Force = 0.3682613E-02[ 0.212E-02, 0.525E-02] d Energy = 0.3702827E-02-0.202E-04 d Force = 0.4259443E+02[ 0.427E+02, 0.425E+02] d Ewald = 0.4259446E+02-0.363E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003703 1 .order -0.003683 -0.005247 -0.002118 (g-gl).g = 0.140E-01 g.g = 0.138E-01 gl.gl = 0.124E-01 g(Force) = 0.138E-01 g(Stress)= 0.000E+00 ortho = 0.579E-03 gamma = 1.13071 trial = 0.36272 opt step = 0.60834 (harmonic = 0.60834) maximal distance =0.02121715 next E = -1371.785720 (d E = -0.00440) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1379947E-02 (-0.2670464E+00) number of electron 1120.0000011 magnetization augmentation part 70.0562355 magnetization free energy = -0.135099614989E+04 energy without entropy= -0.135099614989E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5304932E-02 (-0.5740440E-02) number of electron 1120.0000011 magnetization augmentation part 70.0572943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9295 0.9295 free energy = -0.135100145482E+04 energy without entropy= -0.135100145482E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2473963E-03 (-0.1036501E-03) number of electron 1120.0000011 magnetization augmentation part 70.0569429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3995 1.0439 1.7550 free energy = -0.135100120742E+04 energy without entropy= -0.135100120742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6033844E-04 (-0.8245791E-04) number of electron 1120.0000011 magnetization augmentation part 70.0564663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3026 2.0129 0.9475 0.9475 free energy = -0.135100114708E+04 energy without entropy= -0.135100114708E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.4063448E-05 (-0.1522714E-04) number of electron 1120.0000011 magnetization augmentation part 70.0566478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 2.3904 1.0519 1.0519 0.8347 free energy = -0.135100115115E+04 energy without entropy= -0.135100115115E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.9500334E-05 (-0.4144185E-05) number of electron 1120.0000011 magnetization augmentation part 70.0566478 magnetization free energy = -0.135100116065E+04 energy without entropy= -0.135100116065E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3641 2 -42.7269 3 -43.3641 4 -42.7605 5 -42.8855 6 -42.9857 7 -42.6945 8 -42.7269 9 -42.6117 10 -42.7605 11 -42.8855 12 -42.9488 13 -42.9857 14 -42.6945 15 -42.6117 16 -42.9488 17 -98.0442 18 -98.7817 19 -98.7289 20 -98.1493 21 -98.0442 22 -98.5560 23 -98.7927 24 -98.7817 25 -98.7289 26 -98.1493 27 -98.8959 28 -98.5560 29 -98.7927 30 -98.5197 31 -98.8959 32 -98.5197 33 -77.6532 34 -77.8509 35 -77.8640 36 -77.1949 37 -78.8764 38 -77.6532 39 -78.0970 40 -78.4640 41 -78.2700 42 -78.4713 43 -77.6820 44 -78.3063 45 -78.3677 46 -77.4764 47 -78.4063 48 -78.0401 49 -77.9845 50 -77.8509 51 -78.2976 52 -78.3786 53 -77.8640 54 -78.2331 55 -78.5429 56 -78.3273 57 -78.3141 58 -77.8098 59 -77.1949 60 -77.8758 61 -78.1109 62 -78.5497 63 -78.5849 64 -78.8600 65 -78.6263 66 -78.4987 67 -78.4329 68 -78.1339 69 -78.8764 70 -78.7757 71 -79.1727 72 -78.5787 73 -78.6651 74 -78.9090 75 -78.1354 76 -78.0970 77 -78.4640 78 -78.1040 79 -78.2700 80 -78.4713 81 -77.6820 82 -78.4726 83 -78.3063 84 -78.3677 85 -77.4764 86 -78.4074 87 -78.4063 88 -78.0401 89 -77.9845 90 -78.5430 91 -78.2976 92 -78.3786 93 -78.1226 94 -78.2331 95 -78.5429 96 -78.2497 97 -78.3273 98 -78.3141 99 -77.8098 100 -78.3880 101 -77.8758 102 -78.1109 103 -77.8628 104 -78.5497 105 -78.7867 106 -78.4791 107 -78.7977 108 -78.5849 109 -78.8600 110 -78.6263 111 -78.7384 112 -78.4987 113 -78.4329 114 -78.1339 115 -78.9384 116 -78.7757 117 -79.1727 118 -79.1314 119 -78.5787 120 -78.6651 121 -78.9090 122 -78.6706 123 -78.1354 124 -78.6741 125 -78.1040 126 -78.4726 127 -78.4074 128 -78.5430 129 -78.1226 130 -78.2497 131 -78.3880 132 -77.8628 133 -78.7867 134 -78.4791 135 -78.7977 136 -78.7384 137 -78.9384 138 -79.1314 139 -78.6706 140 -78.6741 141 -42.6142 142 -42.1982 143 -41.8610 144 -42.2409 145 -41.8453 146 -42.0854 147 -41.4372 148 -41.6022 149 -42.3858 150 -42.3977 151 -41.7749 152 -41.8790 153 -41.8328 154 -42.2123 155 -41.7883 156 -41.2693 157 -42.6142 158 -42.0231 159 -42.3775 160 -42.1982 161 -42.0502 162 -42.4297 163 -41.6370 164 -42.1205 165 -42.8743 166 -42.1117 167 -42.0805 168 -41.8259 169 -41.6151 170 -42.2572 171 -41.8610 172 -42.5428 173 -42.2409 174 -42.2153 175 -41.4985 176 -42.9440 177 -42.1585 178 -40.9627 179 -41.8453 180 -42.0854 181 -41.4372 182 -41.8045 183 -41.6022 184 -42.3858 185 -42.3977 186 -42.3185 187 -41.7749 188 -41.8790 189 -41.8328 190 -42.2161 191 -42.2123 192 -41.7883 193 -41.2693 194 -42.3513 195 -42.0231 196 -42.3775 197 -42.5802 198 -42.0502 199 -42.4297 200 -42.7299 201 -41.6370 202 -42.1205 203 -42.8743 204 -42.1726 205 -42.1117 206 -42.0805 207 -41.8259 208 -41.9736 209 -41.6151 210 -42.2269 211 -42.2572 212 -42.2615 213 -42.5428 214 -42.2153 215 -41.4985 216 -42.9440 217 -42.1585 218 -40.9627 219 -41.8045 220 -42.3185 221 -42.2161 222 -42.3513 223 -42.5802 224 -42.7299 225 -42.1726 226 -41.9736 227 -42.2269 228 -42.2615 229 -39.2219 230 -38.5646 231 -38.7483 232 -38.6713 233 -38.7943 234 -39.2219 235 -39.0472 236 -38.5646 237 -38.7703 238 -38.7483 239 -38.6713 240 -38.7943 241 -38.7780 242 -39.0472 243 -38.7703 244 -38.7780 245 -96.5439 246 -96.3693 247 -96.9906 248 -96.6978 249 -96.7114 250 -96.5439 251 -97.3885 252 -96.3693 253 -97.2943 254 -96.9906 255 -96.6978 256 -96.7114 257 -96.1536 258 -97.3885 259 -97.2943 260 -96.1536 E-fermi : -3.3680 XC(G=0): -4.1951 alpha+bet : -3.4415 Fermi energy: -3.3679751140 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9266 2.00000 2 -31.9266 2.00000 3 -31.7661 2.00000 4 -31.7661 2.00000 5 -31.5234 2.00000 6 -31.5234 2.00000 7 -31.5096 2.00000 8 -31.5096 2.00000 9 -31.5053 2.00000 10 -31.5053 2.00000 11 -31.4775 2.00000 12 -31.4775 2.00000 13 -31.3936 2.00000 14 -31.3936 2.00000 15 -31.2861 2.00000 16 -31.2861 2.00000 17 -27.2814 2.00000 18 -27.2814 2.00000 19 -27.2183 2.00000 20 -27.2183 2.00000 21 -27.1738 2.00000 22 -27.1738 2.00000 23 -27.0661 2.00000 24 -27.0661 2.00000 25 -26.9486 2.00000 26 -26.9486 2.00000 27 -26.8816 2.00000 28 -26.8816 2.00000 29 -26.5016 2.00000 30 -26.5016 2.00000 31 -26.3765 2.00000 32 -26.3765 2.00000 33 -23.8146 2.00000 34 -23.8145 2.00000 35 -23.7978 2.00000 36 -23.7977 2.00000 37 -23.6972 2.00000 38 -23.6965 2.00000 39 -23.6517 2.00000 40 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0.024568 6.99352 7.11503 11.25486 0.018529 -0.010531 0.012672 0.79770 18.19975 14.09129 0.002227 -0.003528 -0.006061 7.10949 0.44635 20.49712 -0.006719 0.011046 0.012579 7.70944 8.39283 11.85837 0.001682 0.013225 -0.000724 0.01442 16.89543 13.64961 -0.006408 -0.005342 -0.004963 7.59145 1.94306 20.94134 0.007302 -0.030047 -0.015814 2.62027 7.76977 16.55669 0.000190 -0.005680 0.023905 5.03609 17.63597 8.83967 -0.022731 0.013379 -0.000323 2.56883 5.55524 19.70026 -0.015967 0.016793 0.031354 1.62591 8.20108 17.70135 0.006532 0.027323 0.013375 6.44539 17.30527 8.28558 -0.020808 -0.016567 -0.006278 1.40005 5.33914 20.67576 -0.034325 -0.019716 0.012969 8.70685 0.60862 10.69745 -0.024111 -0.010605 -0.021153 7.47273 10.66476 13.38222 0.002772 0.025231 0.003625 -0.92429 15.20484 11.24998 -0.013898 0.000469 0.005458 7.17312 0.22324 10.59632 0.014184 0.024409 0.007571 5.95702 10.87521 13.58919 0.026785 0.008161 -0.008093 -0.10224 14.49550 12.43907 0.015548 -0.026172 0.047502 1.07132 8.47311 11.80091 -0.001029 0.033003 -0.012160 6.71896 17.00233 13.82122 -0.004770 0.006954 0.008966 0.61630 1.17800 21.18093 0.007743 -0.016699 -0.012826 1.25378 8.32676 13.34253 -0.007352 0.000860 -0.015059 6.33948 16.92929 12.29855 0.011333 0.012415 0.008708 0.92810 2.58180 20.57613 0.019596 0.024862 -0.009850 2.18250 8.21115 9.03456 -0.000174 0.003409 -0.001076 2.81665 7.18598 8.01976 0.004813 -0.009765 -0.021258 0.60309 24.33908 11.59593 0.005091 -0.014612 -0.030701 5.78525 14.22711 13.81712 -0.002865 -0.031807 -0.033636 0.28806 24.42303 13.11935 -0.004478 -0.001704 0.024568 6.30956 12.74585 13.73708 -0.034237 0.016280 -0.009119 5.04286 19.17663 18.43892 0.006405 0.000577 -0.012610 -0.07328 21.54023 19.81498 -0.031192 -0.029692 0.006215 4.76210 20.74677 18.49507 0.009944 -0.006992 -0.006289 0.21782 19.91176 19.92921 0.000196 -0.017561 -0.020488 5.93896 19.84798 11.25486 0.018529 -0.010531 0.012672 1.85226 5.46679 14.09129 0.002227 -0.003528 -0.006061 6.05493 13.17930 20.49712 -0.006719 0.011046 0.012579 0.61216 14.95488 17.74850 -0.013060 0.012871 -0.020014 6.65488 21.12578 11.85837 0.001682 0.013225 -0.000724 1.06898 4.16247 13.64961 -0.006408 -0.005342 -0.004963 6.53689 14.67601 20.94134 0.007302 -0.030047 -0.015814 -0.19689 14.31059 16.52896 0.010444 0.017825 0.017535 1.56571 20.50273 16.55669 0.000190 -0.005680 0.023905 6.09065 4.90301 8.83967 -0.022731 0.013379 -0.000323 1.51427 18.28819 19.70026 -0.015967 0.016793 0.031354 4.80460 10.39192 18.26171 -0.019054 -0.003418 -0.014245 0.57135 20.93403 17.70135 0.006532 0.027323 0.013375 7.49995 4.57232 8.28558 -0.020808 -0.016567 -0.006278 0.34549 18.07209 20.67576 -0.034325 -0.019716 0.012969 6.26714 9.90299 18.47438 0.003044 -0.001149 -0.022861 6.41817 23.39772 13.38222 0.002772 0.025231 0.003625 0.13027 2.47189 11.24998 -0.013898 0.000469 0.005458 -0.50729 11.61098 15.37571 0.041595 -0.003694 -0.019950 4.90246 23.60817 13.58919 0.026785 0.008161 -0.008093 0.95232 1.76254 12.43907 0.015548 -0.026172 0.047502 0.63576 12.63091 15.01208 -0.001075 -0.044373 0.009682 0.01676 21.20607 11.80091 -0.001029 0.033003 -0.012160 7.77352 4.26938 13.82122 -0.004770 0.006954 0.008966 -0.43826 13.91096 21.18093 0.007743 -0.016699 -0.012826 6.56768 14.57875 16.78393 0.010686 -0.006402 -0.003966 0.19922 21.05971 13.34253 -0.007352 0.000860 -0.015059 7.39404 4.19634 12.29855 0.011333 0.012415 0.008708 -0.12646 15.31475 20.57613 0.019596 0.024862 -0.009850 6.20593 13.06257 17.01111 -0.003868 -0.013054 -0.003839 1.12794 20.94411 9.03456 -0.000174 0.003409 -0.001076 5.06883 17.48083 16.89060 -0.009726 0.003505 -0.015043 1.76209 19.91894 8.01976 0.004813 -0.009765 -0.021258 3.62216 17.98262 17.27765 0.023559 -0.006684 -0.006957 6.83981 1.49416 13.81712 -0.002865 -0.031807 -0.033636 7.36412 0.01289 13.73708 -0.034237 0.016280 -0.009119 6.09742 6.44367 18.43892 0.006405 0.000577 -0.012610 0.98128 8.80727 19.81498 -0.031192 -0.029692 0.006215 5.81665 8.01381 18.49507 0.009944 -0.006992 -0.006289 1.27238 7.17881 19.92921 0.000196 -0.017561 -0.020488 1.66671 2.22192 17.74850 -0.013060 0.012871 -0.020014 0.85767 1.57763 16.52896 0.010444 0.017825 0.017535 3.75005 23.12488 18.26171 -0.019054 -0.003418 -0.014245 5.21258 22.63594 18.47438 0.003044 -0.001149 -0.022861 -1.56184 24.34394 15.37571 0.041595 -0.003694 -0.019950 -0.41879 25.36387 15.01208 -0.001075 -0.044373 0.009682 7.62224 1.84579 16.78393 0.010686 -0.006402 -0.003966 7.26049 0.32962 17.01111 -0.003868 -0.013054 -0.003839 6.12339 4.74787 16.89060 -0.009726 0.003505 -0.015043 4.67671 5.24966 17.27765 0.023559 -0.006684 -0.006957 8.89059 7.92945 9.19443 -0.009499 -0.011677 -0.004030 4.74162 9.90944 10.32006 -0.003915 -0.000303 -0.003908 5.81629 6.64925 14.08837 -0.002636 -0.002746 0.006630 1.91683 18.98350 11.20798 0.003531 0.005721 -0.003258 5.75307 2.55342 18.91938 -0.006225 0.000026 -0.009025 7.83603 20.66241 9.19443 -0.009499 -0.011677 -0.004030 -0.80103 17.44756 16.65934 -0.003009 -0.001568 -0.002311 3.68706 22.64240 10.32006 -0.003915 -0.000303 -0.003908 2.80383 15.67961 15.32984 -0.007717 0.002239 -0.002463 4.76173 19.38220 14.08837 -0.002636 -0.002746 0.006630 2.97139 6.25054 11.20798 0.003531 0.005721 -0.003258 4.69852 15.28638 18.91938 -0.006225 0.000026 -0.009025 1.81900 12.69036 18.97697 0.001244 -0.006669 -0.006490 0.25353 4.71460 16.65934 -0.003009 -0.001568 -0.002311 3.85839 2.94666 15.32984 -0.007717 0.002239 -0.002463 0.76444 25.42331 18.97697 0.001244 -0.006669 -0.006490 1.62366 9.73682 10.34599 0.001382 -0.005640 0.005213 7.72119 10.29187 11.26109 -0.003244 0.001994 -0.016731 3.09370 5.99590 15.61694 -0.013906 -0.000093 0.007729 4.68172 19.65472 9.65724 0.001549 0.001160 -0.014291 2.83722 3.61787 18.36250 0.010596 0.006526 0.006830 0.56910 22.46977 10.34599 0.001382 -0.005640 0.005213 5.97036 16.14748 15.51965 0.000985 0.004608 0.012582 6.66663 23.02482 11.26109 -0.003244 0.001994 -0.016731 -0.16348 14.91664 14.51987 0.006789 -0.008905 0.004278 2.03914 18.72886 15.61694 -0.013906 -0.000093 0.007729 5.73628 6.92177 9.65724 0.001549 0.001160 -0.014291 1.78266 16.35082 18.36250 0.010596 0.006526 0.006830 4.54522 12.03730 19.98003 0.008419 -0.008678 0.012582 7.02492 3.41453 15.51965 0.000985 0.004608 0.012582 0.89107 2.18368 14.51987 0.006789 -0.008905 0.004278 3.49066 24.77025 19.98003 0.008419 -0.008678 0.012582 ----------------------------------------------------------------------------------- total drift: -0.006239 0.014683 0.028573 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7858391977 eV energy without entropy= -1371.7858391977 energy(sigma->0) = -1371.78583920 d Force = 0.6913096E-03[-0.519E-04, 0.143E-02] d Energy = 0.8167102E-03-0.125E-03 d Force = 0.2895226E+02[ 0.290E+02, 0.289E+02] d Ewald = 0.2895228E+02-0.201E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4375336E-02 (-0.7148268E+00) number of electron 1120.0000005 magnetization augmentation part 70.0641958 magnetization free energy = -0.135099677581E+04 energy without entropy= -0.135099677581E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1419052E-01 (-0.1530954E-01) number of electron 1120.0000005 magnetization augmentation part 70.0641370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9027 0.9027 free energy = -0.135101096634E+04 energy without entropy= -0.135101096634E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6644368E-03 (-0.2714881E-03) number of electron 1120.0000005 magnetization augmentation part 70.0640869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4177 1.0416 1.7937 free energy = -0.135101030190E+04 energy without entropy= -0.135101030190E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1751726E-03 (-0.2536809E-03) number of electron 1120.0000005 magnetization augmentation part 70.0643458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 2.0350 0.9404 0.9404 free energy = -0.135101012673E+04 energy without entropy= -0.135101012673E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.6166141E-05 (-0.4776152E-04) number of electron 1120.0000005 magnetization augmentation part 70.0642147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 2.4351 1.0506 1.0506 0.8262 free energy = -0.135101012056E+04 energy without entropy= -0.135101012056E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1630731E-04 (-0.1404666E-04) number of electron 1120.0000005 magnetization augmentation part 70.0639548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2903 2.4589 0.9522 0.9522 1.0441 1.0441 free energy = -0.135101013687E+04 energy without entropy= -0.135101013687E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9031166E-05 (-0.6517742E-06) number of electron 1120.0000005 magnetization augmentation part 70.0639548 magnetization free energy = -0.135101014590E+04 energy without entropy= -0.135101014590E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3655 2 -42.7232 3 -43.3655 4 -42.7592 5 -42.8847 6 -42.9906 7 -42.6969 8 -42.7232 9 -42.6110 10 -42.7592 11 -42.8847 12 -42.9513 13 -42.9906 14 -42.6969 15 -42.6110 16 -42.9513 17 -98.0442 18 -98.7774 19 -98.7241 20 -98.1452 21 -98.0442 22 -98.5504 23 -98.7900 24 -98.7774 25 -98.7241 26 -98.1452 27 -98.8935 28 -98.5504 29 -98.7900 30 -98.5187 31 -98.8935 32 -98.5187 33 -77.6558 34 -77.8530 35 -77.8657 36 -77.1888 37 -78.8770 38 -77.6558 39 -78.0965 40 -78.4592 41 -78.2676 42 -78.4674 43 -77.6808 44 -78.3048 45 -78.3651 46 -77.4657 47 -78.3972 48 -78.0391 49 -77.9828 50 -77.8530 51 -78.2951 52 -78.3747 53 -77.8657 54 -78.2233 55 -78.5480 56 -78.3261 57 -78.3064 58 -77.8135 59 -77.1888 60 -77.8721 61 -78.1073 62 -78.5462 63 -78.5815 64 -78.8580 65 -78.6202 66 -78.4846 67 -78.4375 68 -78.1439 69 -78.8770 70 -78.7742 71 -79.1675 72 -78.5742 73 -78.6646 74 -78.9059 75 -78.1360 76 -78.0965 77 -78.4592 78 -78.1085 79 -78.2676 80 -78.4674 81 -77.6808 82 -78.4712 83 -78.3048 84 -78.3651 85 -77.4657 86 -78.4096 87 -78.3972 88 -78.0391 89 -77.9828 90 -78.5416 91 -78.2951 92 -78.3747 93 -78.1279 94 -78.2233 95 -78.5480 96 -78.2453 97 -78.3261 98 -78.3064 99 -77.8135 100 -78.3800 101 -77.8721 102 -78.1073 103 -77.8565 104 -78.5462 105 -78.7884 106 -78.4757 107 -78.8037 108 -78.5815 109 -78.8580 110 -78.6202 111 -78.7425 112 -78.4846 113 -78.4375 114 -78.1439 115 -78.9407 116 -78.7742 117 -79.1675 118 -79.1316 119 -78.5742 120 -78.6646 121 -78.9059 122 -78.6721 123 -78.1360 124 -78.6737 125 -78.1085 126 -78.4712 127 -78.4096 128 -78.5416 129 -78.1279 130 -78.2453 131 -78.3800 132 -77.8565 133 -78.7884 134 -78.4757 135 -78.8037 136 -78.7425 137 -78.9407 138 -79.1316 139 -78.6721 140 -78.6737 141 -42.6165 142 -42.2016 143 -41.8523 144 -42.2358 145 -41.8515 146 -42.0868 147 -41.4291 148 -41.5930 149 -42.3815 150 -42.3965 151 -41.7645 152 -41.8732 153 -41.8472 154 -42.1884 155 -41.8039 156 -41.2709 157 -42.6165 158 -42.0202 159 -42.3657 160 -42.2016 161 -42.0552 162 -42.4111 163 -41.6241 164 -42.1156 165 -42.8810 166 -42.1100 167 -42.0847 168 -41.8205 169 -41.6158 170 -42.2518 171 -41.8523 172 -42.5518 173 -42.2358 174 -42.2205 175 -41.4935 176 -42.9551 177 -42.1566 178 -40.9588 179 -41.8515 180 -42.0868 181 -41.4291 182 -41.8083 183 -41.5930 184 -42.3815 185 -42.3965 186 -42.3239 187 -41.7645 188 -41.8732 189 -41.8472 190 -42.2223 191 -42.1884 192 -41.8039 193 -41.2709 194 -42.3541 195 -42.0202 196 -42.3657 197 -42.5882 198 -42.0552 199 -42.4111 200 -42.7377 201 -41.6241 202 -42.1156 203 -42.8810 204 -42.1767 205 -42.1100 206 -42.0847 207 -41.8205 208 -41.9770 209 -41.6158 210 -42.2223 211 -42.2518 212 -42.2671 213 -42.5518 214 -42.2205 215 -41.4935 216 -42.9551 217 -42.1566 218 -40.9588 219 -41.8083 220 -42.3239 221 -42.2223 222 -42.3541 223 -42.5882 224 -42.7377 225 -42.1767 226 -41.9770 227 -42.2223 228 -42.2671 229 -39.2159 230 -38.5635 231 -38.7460 232 -38.6720 233 -38.7928 234 -39.2159 235 -39.0444 236 -38.5635 237 -38.7682 238 -38.7460 239 -38.6720 240 -38.7928 241 -38.7762 242 -39.0444 243 -38.7682 244 -38.7762 245 -96.5431 246 -96.3692 247 -96.9841 248 -96.6966 249 -96.7110 250 -96.5431 251 -97.3879 252 -96.3692 253 -97.2947 254 -96.9841 255 -96.6966 256 -96.7110 257 -96.1509 258 -97.3879 259 -97.2947 260 -96.1509 E-fermi : -3.3637 XC(G=0): -4.1972 alpha+bet : -3.4415 Fermi energy: -3.3636842775 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9208 2.00000 2 -31.9208 2.00000 3 -31.7634 2.00000 4 -31.7634 2.00000 5 -31.5219 2.00000 6 -31.5219 2.00000 7 -31.5079 2.00000 8 -31.5079 2.00000 9 -31.5033 2.00000 10 -31.5033 2.00000 11 -31.4751 2.00000 12 -31.4751 2.00000 13 -31.3941 2.00000 14 -31.3941 2.00000 15 -31.2850 2.00000 16 -31.2850 2.00000 17 -27.2807 2.00000 18 -27.2807 2.00000 19 -27.2226 2.00000 20 -27.2226 2.00000 21 -27.1761 2.00000 22 -27.1761 2.00000 23 -27.0692 2.00000 24 -27.0692 2.00000 25 -26.9523 2.00000 26 -26.9523 2.00000 27 -26.8855 2.00000 28 -26.8855 2.00000 29 -26.5077 2.00000 30 -26.5077 2.00000 31 -26.3769 2.00000 32 -26.3769 2.00000 33 -23.8082 2.00000 34 -23.8081 2.00000 35 -23.7980 2.00000 36 -23.7978 2.00000 37 -23.6989 2.00000 38 -23.6982 2.00000 39 -23.6552 2.00000 40 -23.6551 2.00000 41 -23.6321 2.00000 42 -23.6311 2.00000 43 -23.5188 2.00000 44 -23.5185 2.00000 45 -23.4893 2.00000 46 -23.4891 2.00000 47 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0.44687 20.49908 -0.000179 0.017907 0.012532 7.70825 8.39065 11.85877 -0.002224 -0.006526 -0.002756 0.01436 16.89529 13.65007 -0.002754 0.006167 -0.008511 7.59342 1.94402 20.94132 0.000361 -0.007766 -0.003518 2.61716 7.76763 16.56017 -0.000307 -0.004209 0.029297 5.03490 17.63718 8.83791 -0.007703 -0.009153 -0.013861 2.57079 5.55600 19.70089 -0.006226 0.003470 0.010526 1.63652 8.20777 17.71538 0.001880 0.026079 0.015026 6.44288 17.30585 8.28283 0.019180 -0.001148 -0.016562 1.40137 5.33901 20.67641 -0.027331 -0.009689 0.002053 8.70443 0.61678 10.69868 -0.018069 -0.014858 -0.017716 7.47157 10.66434 13.38066 0.006220 0.024034 0.001524 -0.92950 15.20974 11.25065 0.008878 -0.010269 0.009986 7.17269 0.22456 10.59372 0.010791 0.023235 0.011330 5.95661 10.87533 13.58849 0.008941 0.005611 -0.015061 -0.10684 14.50074 12.44215 0.011221 -0.020373 0.005038 1.07138 8.47259 11.80069 -0.005661 0.016372 0.004109 6.71967 16.99987 13.82041 -0.001717 0.013791 -0.004293 0.61896 1.17912 21.18191 -0.010684 -0.028865 0.017686 1.25299 8.32476 13.34243 -0.005295 0.003299 -0.008847 6.33933 16.92773 12.29794 0.005142 0.006466 -0.002087 0.93136 2.58293 20.57629 0.015094 0.005580 -0.008669 2.18065 8.21013 9.03178 -0.003035 0.006030 -0.001156 2.80702 7.18606 8.01082 -0.013096 -0.008634 -0.002898 0.60402 24.33916 11.59507 0.005939 -0.001927 -0.005190 5.78431 14.22502 13.81997 0.000514 -0.003503 -0.017066 0.28857 24.42136 13.11945 -0.001424 -0.001390 0.017342 6.31028 12.74560 13.73477 -0.020911 0.002447 0.000869 5.04401 19.17679 18.43805 0.010297 0.002858 -0.004773 -0.07735 21.53898 19.82635 -0.021967 -0.015460 0.009591 4.76346 20.74618 18.49402 0.005039 0.004564 -0.005929 0.22099 19.91061 19.92692 0.001136 -0.014831 -0.030647 5.93854 19.84557 11.25390 -0.000302 -0.015068 -0.005977 1.85231 5.46715 14.08966 0.011419 0.000040 0.004687 6.05729 13.17982 20.49908 -0.000179 0.017907 0.012532 0.61221 14.95552 17.74959 -0.008917 0.012003 -0.016149 6.65369 21.12360 11.85877 -0.002224 -0.006526 -0.002756 1.06892 4.16234 13.65007 -0.002754 0.006167 -0.008511 6.53886 14.67697 20.94132 0.000361 -0.007766 -0.003518 -0.19593 14.31002 16.53098 0.007816 0.016215 0.007609 1.56260 20.50058 16.56017 -0.000307 -0.004209 0.029297 6.08946 4.90423 8.83791 -0.007703 -0.009153 -0.013861 1.51624 18.28895 19.70089 -0.006226 0.003470 0.010526 4.80419 10.39125 18.25946 -0.021890 -0.003744 -0.007753 0.58196 20.94073 17.71538 0.001880 0.026079 0.015026 7.49744 4.57289 8.28283 0.019180 -0.001148 -0.016562 0.34681 18.07196 20.67641 -0.027331 -0.009689 0.002053 6.26715 9.90384 18.47434 0.003442 -0.001446 -0.015216 6.41701 23.39729 13.38066 0.006220 0.024034 0.001524 0.12506 2.47679 11.25065 0.008878 -0.010269 0.009986 -0.50675 11.60980 15.37445 0.017535 -0.005378 -0.009481 4.90205 23.60828 13.58849 0.008941 0.005611 -0.015061 0.94772 1.76779 12.44215 0.011221 -0.020373 0.005038 0.63645 12.62865 15.01174 0.003902 -0.017080 0.009397 0.01682 21.20554 11.80069 -0.005661 0.016372 0.004109 7.77423 4.26691 13.82041 -0.001717 0.013791 -0.004293 -0.43560 13.91207 21.18191 -0.010684 -0.028865 0.017686 6.56860 14.57771 16.78521 0.008835 0.002889 -0.011027 0.19843 21.05772 13.34243 -0.005295 0.003299 -0.008847 7.39389 4.19477 12.29794 0.005142 0.006466 -0.002087 -0.12320 15.31589 20.57629 0.015094 0.005580 -0.008669 6.20690 13.06220 17.01291 -0.010114 -0.022970 -0.007610 1.12610 20.94309 9.03178 -0.003035 0.006030 -0.001156 5.07020 17.47998 16.89119 -0.016132 0.007323 -0.004843 1.75246 19.91902 8.01082 -0.013096 -0.008634 -0.002898 3.62350 17.97998 17.27911 0.001270 -0.001674 -0.013388 6.83887 1.49206 13.81997 0.000514 -0.003503 -0.017066 7.36484 0.01265 13.73477 -0.020911 0.002447 0.000869 6.09857 6.44383 18.43805 0.010297 0.002858 -0.004773 0.97721 8.80603 19.82635 -0.021967 -0.015460 0.009591 5.81802 8.01323 18.49402 0.005039 0.004564 -0.005929 1.27554 7.17766 19.92692 0.001136 -0.014831 -0.030647 1.66677 2.22257 17.74959 -0.008917 0.012003 -0.016149 0.85863 1.57706 16.53098 0.007816 0.016215 0.007609 3.74963 23.12421 18.25946 -0.021890 -0.003744 -0.007753 5.21259 22.63679 18.47434 0.003442 -0.001446 -0.015216 -1.56131 24.34275 15.37445 0.017535 -0.005378 -0.009481 -0.41811 25.36160 15.01174 0.003902 -0.017080 0.009397 7.62316 1.84475 16.78521 0.008835 0.002889 -0.011027 7.26146 0.32924 17.01291 -0.010114 -0.022970 -0.007610 6.12476 4.74703 16.89119 -0.016132 0.007323 -0.004843 4.67806 5.24703 17.27911 0.001270 -0.001674 -0.013388 8.88863 7.92908 9.19501 -0.007755 -0.010931 -0.005460 4.74201 9.91015 10.31996 -0.005306 -0.000622 -0.005258 5.81538 6.64886 14.08904 -0.003961 -0.003364 0.005890 1.91608 18.98498 11.20584 0.001975 0.004197 -0.002674 5.75335 2.55243 18.92002 -0.003543 0.001594 -0.005635 7.83407 20.66203 9.19501 -0.007755 -0.010931 -0.005460 -0.80100 17.44742 16.65981 -0.000890 -0.000914 -0.003414 3.68746 22.64311 10.31996 -0.005306 -0.000622 -0.005258 2.80428 15.67896 15.33020 -0.007825 0.004768 -0.001845 4.76082 19.38181 14.08904 -0.003961 -0.003364 0.005890 2.97064 6.25203 11.20584 0.001975 0.004197 -0.002674 4.69879 15.28539 18.92002 -0.003543 0.001594 -0.005635 1.82076 12.68994 18.97567 0.001446 -0.006065 -0.000891 0.25356 4.71446 16.65981 -0.000890 -0.000914 -0.003414 3.85884 2.94600 15.33020 -0.007825 0.004768 -0.001845 0.76621 25.42290 18.97567 0.001446 -0.006065 -0.000891 1.62427 9.73464 10.34651 0.002126 -0.005859 0.004960 7.72154 10.28908 11.26206 -0.003188 0.002635 -0.017766 3.09301 5.99524 15.61762 -0.015763 0.000520 0.007812 4.68138 19.65587 9.65589 -0.000724 -0.003289 -0.017529 2.83823 3.61864 18.36398 0.007690 0.003587 0.004799 0.56971 22.46760 10.34651 0.002126 -0.005859 0.004960 5.97113 16.14639 15.52052 0.000337 0.007241 0.009277 6.66699 23.02203 11.26206 -0.003188 0.002635 -0.017766 -0.16263 14.91597 14.52124 0.005653 -0.007610 0.004759 2.03845 18.72819 15.61762 -0.015763 0.000520 0.007812 5.73594 6.92291 9.65589 -0.000724 -0.003289 -0.017529 1.78367 16.35159 18.36398 0.007690 0.003587 0.004799 4.54758 12.03895 19.98183 0.006164 -0.008706 0.010939 7.02569 3.41343 15.52052 0.000337 0.007241 0.009277 0.89193 2.18302 14.52124 0.005653 -0.007610 0.004759 3.49302 24.77191 19.98183 0.006164 -0.008706 0.010939 ----------------------------------------------------------------------------------- total drift: -0.012192 0.023628 0.019376 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7901147453 eV energy without entropy= -1371.7901147453 energy(sigma->0) = -1371.79011475 d Force = 0.4129731E-02[ 0.246E-02, 0.580E-02] d Energy = 0.4275548E-02-0.146E-03 d Force = 0.4676971E+02[ 0.469E+02, 0.467E+02] d Ewald = 0.4676969E+02 0.173E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004276 1 .order -0.004130 -0.005804 -0.002456 (g-gl).g = 0.132E-01 g.g = 0.143E-01 gl.gl = 0.138E-01 g(Force) = 0.143E-01 g(Stress)= 0.000E+00 ortho =-0.211E-03 gamma = 0.95765 trial = 0.41184 opt step = 0.62788 (harmonic = 0.71395) maximal distance =0.02137630 next E = -1371.790780 (d E = -0.00494) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2934509E-03 (-0.1969016E+00) number of electron 1120.0000004 magnetization augmentation part 70.0676591 magnetization free energy = -0.135100984342E+04 energy without entropy= -0.135100984342E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3909480E-02 (-0.4232204E-02) number of electron 1120.0000004 magnetization augmentation part 70.0674477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8966 0.8966 free energy = -0.135101375290E+04 energy without entropy= -0.135101375290E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1880256E-03 (-0.7481110E-04) number of electron 1120.0000004 magnetization augmentation part 70.0676372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 1.0467 1.7786 free energy = -0.135101356487E+04 energy without entropy= -0.135101356487E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4192696E-04 (-0.6983491E-04) number of electron 1120.0000004 magnetization augmentation part 70.0678790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3107 2.0368 0.9477 0.9477 free energy = -0.135101352294E+04 energy without entropy= -0.135101352294E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.4011512E-05 (-0.1314805E-04) number of electron 1120.0000004 magnetization augmentation part 70.0677980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 2.4382 1.0513 1.0513 0.8277 free energy = -0.135101352696E+04 energy without entropy= -0.135101352696E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1067197E-04 (-0.3530035E-05) number of electron 1120.0000004 magnetization augmentation part 70.0676659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2941 2.4618 0.9545 0.9545 1.0500 1.0500 free energy = -0.135101353763E+04 energy without entropy= -0.135101353763E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.7411421E-05 (-0.5531603E-08) number of electron 1120.0000004 magnetization augmentation part 70.0676659 magnetization free energy = -0.135101354504E+04 energy without entropy= -0.135101354504E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3664 2 -42.7209 3 -43.3664 4 -42.7583 5 -42.8846 6 -42.9933 7 -42.6983 8 -42.7209 9 -42.6101 10 -42.7583 11 -42.8846 12 -42.9525 13 -42.9933 14 -42.6983 15 -42.6101 16 -42.9525 17 -98.0443 18 -98.7749 19 -98.7215 20 -98.1428 21 -98.0443 22 -98.5473 23 -98.7887 24 -98.7749 25 -98.7215 26 -98.1428 27 -98.8922 28 -98.5473 29 -98.7887 30 -98.5182 31 -98.8922 32 -98.5182 33 -77.6574 34 -77.8543 35 -77.8668 36 -77.1855 37 -78.8774 38 -77.6574 39 -78.0959 40 -78.4568 41 -78.2659 42 -78.4655 43 -77.6801 44 -78.3038 45 -78.3634 46 -77.4595 47 -78.3923 48 -78.0386 49 -77.9818 50 -77.8543 51 -78.2937 52 -78.3728 53 -77.8668 54 -78.2178 55 -78.5504 56 -78.3255 57 -78.3020 58 -77.8150 59 -77.1855 60 -77.8700 61 -78.1056 62 -78.5442 63 -78.5795 64 -78.8566 65 -78.6162 66 -78.4765 67 -78.4399 68 -78.1495 69 -78.8774 70 -78.7733 71 -79.1646 72 -78.5714 73 -78.6643 74 -78.9038 75 -78.1359 76 -78.0959 77 -78.4568 78 -78.1106 79 -78.2659 80 -78.4655 81 -77.6801 82 -78.4702 83 -78.3038 84 -78.3634 85 -77.4595 86 -78.4108 87 -78.3923 88 -78.0386 89 -77.9818 90 -78.5407 91 -78.2937 92 -78.3728 93 -78.1305 94 -78.2178 95 -78.5504 96 -78.2430 97 -78.3255 98 -78.3020 99 -77.8150 100 -78.3756 101 -77.8700 102 -78.1056 103 -77.8532 104 -78.5442 105 -78.7895 106 -78.4737 107 -78.8073 108 -78.5795 109 -78.8566 110 -78.6162 111 -78.7443 112 -78.4765 113 -78.4399 114 -78.1495 115 -78.9416 116 -78.7733 117 -79.1646 118 -79.1317 119 -78.5714 120 -78.6643 121 -78.9038 122 -78.6726 123 -78.1359 124 -78.6731 125 -78.1106 126 -78.4702 127 -78.4108 128 -78.5407 129 -78.1305 130 -78.2430 131 -78.3756 132 -77.8532 133 -78.7895 134 -78.4737 135 -78.8073 136 -78.7443 137 -78.9416 138 -79.1317 139 -78.6726 140 -78.6731 141 -42.6178 142 -42.2037 143 -41.8476 144 -42.2330 145 -41.8545 146 -42.0871 147 -41.4238 148 -41.5878 149 -42.3790 150 -42.3949 151 -41.7581 152 -41.8700 153 -41.8552 154 -42.1741 155 -41.8121 156 -41.2719 157 -42.6178 158 -42.0187 159 -42.3598 160 -42.2037 161 -42.0579 162 -42.4014 163 -41.6168 164 -42.1130 165 -42.8839 166 -42.1085 167 -42.0870 168 -41.8170 169 -41.6157 170 -42.2485 171 -41.8476 172 -42.5567 173 -42.2330 174 -42.2234 175 -41.4905 176 -42.9589 177 -42.1554 178 -40.9572 179 -41.8545 180 -42.0871 181 -41.4238 182 -41.8101 183 -41.5878 184 -42.3790 185 -42.3949 186 -42.3266 187 -41.7581 188 -41.8700 189 -41.8552 190 -42.2252 191 -42.1741 192 -41.8121 193 -41.2719 194 -42.3553 195 -42.0187 196 -42.3598 197 -42.5925 198 -42.0579 199 -42.4014 200 -42.7418 201 -41.6168 202 -42.1130 203 -42.8839 204 -42.1786 205 -42.1085 206 -42.0870 207 -41.8170 208 -41.9786 209 -41.6157 210 -42.2196 211 -42.2485 212 -42.2696 213 -42.5567 214 -42.2234 215 -41.4905 216 -42.9589 217 -42.1554 218 -40.9572 219 -41.8101 220 -42.3266 221 -42.2252 222 -42.3553 223 -42.5925 224 -42.7418 225 -42.1786 226 -41.9786 227 -42.2196 228 -42.2696 229 -39.2121 230 -38.5627 231 -38.7445 232 -38.6720 233 -38.7915 234 -39.2121 235 -39.0427 236 -38.5627 237 -38.7670 238 -38.7445 239 -38.6720 240 -38.7915 241 -38.7751 242 -39.0427 243 -38.7670 244 -38.7751 245 -96.5423 246 -96.3690 247 -96.9803 248 -96.6956 249 -96.7106 250 -96.5423 251 -97.3875 252 -96.3690 253 -97.2948 254 -96.9803 255 -96.6956 256 -96.7106 257 -96.1491 258 -97.3875 259 -97.2948 260 -96.1491 E-fermi : -3.3612 XC(G=0): -4.1972 alpha+bet : -3.4415 Fermi energy: -3.3611911225 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9171 2.00000 2 -31.9171 2.00000 3 -31.7617 2.00000 4 -31.7617 2.00000 5 -31.5206 2.00000 6 -31.5206 2.00000 7 -31.5067 2.00000 8 -31.5067 2.00000 9 -31.5021 2.00000 10 -31.5021 2.00000 11 -31.4737 2.00000 12 -31.4737 2.00000 13 -31.3940 2.00000 14 -31.3940 2.00000 15 -31.2842 2.00000 16 -31.2842 2.00000 17 -27.2803 2.00000 18 -27.2803 2.00000 19 -27.2249 2.00000 20 -27.2249 2.00000 21 -27.1770 2.00000 22 -27.1770 2.00000 23 -27.0706 2.00000 24 -27.0706 2.00000 25 -26.9541 2.00000 26 -26.9541 2.00000 27 -26.8874 2.00000 28 -26.8874 2.00000 29 -26.5107 2.00000 30 -26.5107 2.00000 31 -26.3772 2.00000 32 -26.3772 2.00000 33 -23.8088 2.00000 34 -23.8087 2.00000 35 -23.7941 2.00000 36 -23.7940 2.00000 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0.013166 1.65907 11.60625 11.59461 0.006231 0.004574 0.008247 1.34340 11.68752 13.11950 0.000263 -0.001057 0.013357 6.99288 7.11136 11.25339 -0.010240 -0.017450 -0.015801 0.79778 18.20029 14.08881 0.016092 0.001967 0.010336 7.11309 0.44714 20.50010 0.003208 0.021548 0.012472 7.70762 8.38951 11.85898 -0.004349 -0.016983 -0.003913 0.01433 16.89522 13.65031 -0.000870 0.012310 -0.010513 7.59446 1.94452 20.94130 -0.003326 0.003707 0.002672 2.61553 7.76650 16.56199 -0.000830 -0.003051 0.032572 5.03428 17.63782 8.83699 -0.000180 -0.020639 -0.020867 2.57182 5.55640 19.70122 -0.001081 -0.003600 -0.000476 1.64209 8.21129 17.72273 0.001456 0.026179 0.012493 6.44156 17.30615 8.28139 0.040423 0.007123 -0.022094 1.40206 5.33894 20.67675 -0.023941 -0.004703 -0.003707 8.70317 0.62106 10.69933 -0.015933 -0.016697 -0.016284 7.47095 10.66411 13.37984 0.007906 0.023355 0.000207 -0.93223 15.21231 11.25101 0.020558 -0.015852 0.012382 7.17246 0.22526 10.59236 0.009074 0.022404 0.013166 5.95639 10.87539 13.58812 -0.000415 0.004317 -0.018794 -0.10926 14.50349 12.44377 0.008904 -0.017209 -0.017173 1.07141 8.47231 11.80057 -0.008172 0.007674 0.012503 6.72004 16.99858 13.81998 -0.000075 0.017433 -0.011464 0.62036 1.17970 21.18243 -0.020673 -0.035194 0.033549 1.25258 8.32372 13.34238 -0.004121 0.004730 -0.005512 6.33925 16.92690 12.29763 0.001929 0.003679 -0.007643 0.93307 2.58353 20.57637 0.012702 -0.004558 -0.008181 2.17969 8.20959 9.03032 -0.004591 0.007153 -0.001355 2.80197 7.18611 8.00613 -0.023216 -0.007601 0.007172 0.60451 24.33920 11.59461 0.006231 0.004574 0.008247 5.78382 14.22392 13.82146 0.002157 0.010852 -0.008492 0.28884 24.42048 13.11950 0.000263 -0.001057 0.013357 6.31065 12.74547 13.73355 -0.014208 -0.004688 0.005917 5.04461 19.17687 18.43758 0.012175 0.003988 -0.000633 -0.07948 21.53833 19.83232 -0.021430 -0.018280 0.007986 4.76418 20.74588 18.49348 0.002405 0.010741 -0.005764 0.22264 19.91001 19.92572 0.001266 -0.013653 -0.036396 5.93832 19.84431 11.25339 -0.010240 -0.017450 -0.015801 1.85234 5.46734 14.08881 0.016092 0.001967 0.010336 6.05853 13.18010 20.50010 0.003208 0.021548 0.012472 0.61223 14.95586 17.75016 -0.006958 0.011557 -0.014214 6.65306 21.12246 11.85898 -0.004349 -0.016983 -0.003913 1.06889 4.16227 13.65031 -0.000870 0.012310 -0.010513 6.53990 14.67747 20.94130 -0.003326 0.003707 0.002672 -0.19543 14.30972 16.53204 0.006405 0.015300 0.002513 1.56097 20.49946 16.56199 -0.000830 -0.003051 0.032572 6.08884 4.90486 8.83699 -0.000180 -0.020639 -0.020867 1.51727 18.28935 19.70122 -0.001081 -0.003600 -0.000476 4.80397 10.39090 18.25827 -0.023339 -0.004005 -0.004433 0.58753 20.94424 17.72273 0.001456 0.026179 0.012493 7.49612 4.57320 8.28139 0.040423 0.007123 -0.022094 0.34751 18.07190 20.67675 -0.023941 -0.004703 -0.003707 6.26715 9.90429 18.47431 0.003403 -0.001622 -0.011522 6.41639 23.39707 13.37984 0.007906 0.023355 0.000207 0.12233 2.47936 11.25101 0.020558 -0.015852 0.012382 -0.50647 11.60917 15.37379 0.004985 -0.006424 -0.004154 4.90183 23.60834 13.58812 -0.000415 0.004317 -0.018794 0.94530 1.77054 12.44377 0.008904 -0.017209 -0.017173 0.63681 12.62746 15.01156 0.006561 -0.002745 0.009159 0.01685 21.20526 11.80057 -0.008172 0.007674 0.012503 7.77460 4.26562 13.81998 -0.000075 0.017433 -0.011464 -0.43420 13.91266 21.18243 -0.020673 -0.035194 0.033549 6.56908 14.57716 16.78588 0.007879 0.007665 -0.014671 0.19802 21.05667 13.34238 -0.004121 0.004730 -0.005512 7.39381 4.19395 12.29763 0.001929 0.003679 -0.007643 -0.12149 15.31649 20.57637 0.012702 -0.004558 -0.008181 6.20741 13.06200 17.01386 -0.013460 -0.028217 -0.009663 1.12513 20.94255 9.03032 -0.004591 0.007153 -0.001355 5.07092 17.47954 16.89150 -0.019540 0.009390 0.000529 1.74741 19.91906 8.00613 -0.023216 -0.007601 0.007172 3.62421 17.97860 17.27987 -0.010681 0.001039 -0.016828 6.83838 1.49096 13.82146 0.002157 0.010852 -0.008492 7.36521 0.01252 13.73355 -0.014208 -0.004688 0.005917 6.09917 6.44392 18.43758 0.012175 0.003988 -0.000633 0.97508 8.80537 19.83232 -0.021430 -0.018280 0.007986 5.81874 8.01292 18.49348 0.002405 0.010741 -0.005764 1.27720 7.17706 19.92572 0.001266 -0.013653 -0.036396 1.66679 2.22291 17.75016 -0.006958 0.011557 -0.014214 0.85913 1.57677 16.53204 0.006405 0.015300 0.002513 3.74941 23.12386 18.25827 -0.023339 -0.004005 -0.004433 5.21259 22.63724 18.47431 0.003403 -0.001622 -0.011522 -1.56103 24.34213 15.37379 0.004985 -0.006424 -0.004154 -0.41775 25.36041 15.01156 0.006561 -0.002745 0.009159 7.62364 1.84421 16.78588 0.007879 0.007665 -0.014671 7.26197 0.32905 17.01386 -0.013460 -0.028217 -0.009663 6.12547 4.74658 16.89150 -0.019540 0.009390 0.000529 4.67877 5.24565 17.27987 -0.010681 0.001039 -0.016828 8.88760 7.92888 9.19532 -0.007958 -0.010003 -0.005690 4.74222 9.91053 10.31990 -0.005543 -0.000913 -0.005741 5.81490 6.64866 14.08940 -0.004819 -0.003579 0.005665 1.91568 18.98576 11.20472 0.001467 0.002915 -0.002154 5.75350 2.55192 18.92035 -0.001983 0.002196 -0.003650 7.83304 20.66183 9.19532 -0.007958 -0.010003 -0.005690 -0.80099 17.44734 16.66007 0.000074 -0.000635 -0.004123 3.68766 22.64348 10.31990 -0.005543 -0.000913 -0.005741 2.80452 15.67862 15.33039 -0.008138 0.006576 -0.001588 4.76034 19.38161 14.08940 -0.004819 -0.003579 0.005665 2.97024 6.25280 11.20472 0.001467 0.002915 -0.002154 4.69894 15.28487 18.92035 -0.001983 0.002196 -0.003650 1.82169 12.68973 18.97499 0.001464 -0.005604 0.001878 0.25357 4.71439 16.66007 0.000074 -0.000635 -0.004123 3.85908 2.94566 15.33039 -0.008138 0.006576 -0.001588 0.76713 25.42268 18.97499 0.001464 -0.005604 0.001878 1.62459 9.73350 10.34678 0.002218 -0.005534 0.004877 7.72173 10.28761 11.26257 -0.003160 0.004272 -0.018300 3.09265 5.99489 15.61797 -0.016775 0.000576 0.007446 4.68120 19.65646 9.65518 -0.003604 -0.005615 -0.019006 2.83876 3.61904 18.36476 0.006704 0.002182 0.003864 0.57003 22.46646 10.34678 0.002218 -0.005534 0.004877 5.97154 16.14581 15.52098 -0.000137 0.008337 0.007173 6.66717 23.02057 11.26257 -0.003160 0.004272 -0.018300 -0.16218 14.91563 14.52197 0.004985 -0.006374 0.004516 2.03809 18.72785 15.61797 -0.016775 0.000576 0.007446 5.73576 6.92351 9.65518 -0.003604 -0.005615 -0.019006 1.78420 16.35200 18.36476 0.006704 0.002182 0.003864 4.54882 12.03982 19.98277 0.005097 -0.008736 0.011464 7.02610 3.41286 15.52098 -0.000137 0.008337 0.007173 0.89238 2.18267 14.52197 0.004985 -0.006374 0.004516 3.49426 24.77277 19.98277 0.005097 -0.008736 0.011464 ----------------------------------------------------------------------------------- total drift: 0.005265 0.025064 0.030485 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7910339178 eV energy without entropy= -1371.7910339178 energy(sigma->0) = -1371.79103392 d Force = 0.8266826E-03[ 0.365E-03, 0.129E-02] d Energy = 0.9191725E-03-0.925E-04 d Force = 0.2462457E+02[ 0.247E+02, 0.246E+02] d Ewald = 0.2462458E+02-0.337E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3544111E-03 (-0.3176467E+00) number of electron 1120.0000003 magnetization augmentation part 70.0645597 magnetization free energy = -0.135101389204E+04 energy without entropy= -0.135101389204E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6383568E-02 (-0.7051101E-02) number of electron 1120.0000003 magnetization augmentation part 70.0678096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9414 0.9414 free energy = -0.135102027561E+04 energy without entropy= -0.135102027561E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3938848E-03 (-0.1349913E-03) number of electron 1120.0000003 magnetization augmentation part 70.0660975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 1.0133 1.7864 free energy = -0.135101988172E+04 energy without entropy= -0.135101988172E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.9164143E-04 (-0.1151744E-03) number of electron 1120.0000003 magnetization augmentation part 70.0645958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 2.0689 0.9439 0.9439 free energy = -0.135101979008E+04 energy without entropy= -0.135101979008E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.6310147E-06 (-0.2093871E-04) number of electron 1120.0000003 magnetization augmentation part 70.0652254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 2.3884 1.0378 1.0378 0.8568 free energy = -0.135101979071E+04 energy without entropy= -0.135101979071E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7940180E-05 (-0.5135876E-05) number of electron 1120.0000003 magnetization augmentation part 70.0652254 magnetization free energy = -0.135101979865E+04 energy without entropy= -0.135101979865E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3679 2 -42.7176 3 -43.3679 4 -42.7527 5 -42.8826 6 -42.9949 7 -42.6935 8 -42.7176 9 -42.6106 10 -42.7527 11 -42.8826 12 -42.9527 13 -42.9949 14 -42.6935 15 -42.6106 16 -42.9527 17 -98.0439 18 -98.7731 19 -98.7198 20 -98.1461 21 -98.0439 22 -98.5446 23 -98.7878 24 -98.7731 25 -98.7198 26 -98.1461 27 -98.8912 28 -98.5446 29 -98.7878 30 -98.5187 31 -98.8912 32 -98.5187 33 -77.6603 34 -77.8480 35 -77.8703 36 -77.1825 37 -78.8767 38 -77.6603 39 -78.0931 40 -78.4554 41 -78.2610 42 -78.4633 43 -77.6714 44 -78.3035 45 -78.3666 46 -77.4778 47 -78.3857 48 -78.0278 49 -77.9804 50 -77.8480 51 -78.2907 52 -78.3641 53 -77.8703 54 -78.2150 55 -78.5496 56 -78.3259 57 -78.3031 58 -77.8175 59 -77.1825 60 -77.8652 61 -78.1095 62 -78.5392 63 -78.5763 64 -78.8541 65 -78.6202 66 -78.4673 67 -78.4372 68 -78.1522 69 -78.8767 70 -78.7693 71 -79.1624 72 -78.5668 73 -78.6645 74 -78.9022 75 -78.1334 76 -78.0931 77 -78.4554 78 -78.1107 79 -78.2610 80 -78.4633 81 -77.6714 82 -78.4676 83 -78.3035 84 -78.3666 85 -77.4778 86 -78.4060 87 -78.3857 88 -78.0278 89 -77.9804 90 -78.5375 91 -78.2907 92 -78.3641 93 -78.1236 94 -78.2150 95 -78.5496 96 -78.2398 97 -78.3259 98 -78.3031 99 -77.8175 100 -78.3815 101 -77.8652 102 -78.1095 103 -77.8651 104 -78.5392 105 -78.7864 106 -78.4709 107 -78.8110 108 -78.5763 109 -78.8541 110 -78.6202 111 -78.7458 112 -78.4673 113 -78.4372 114 -78.1522 115 -78.9441 116 -78.7693 117 -79.1624 118 -79.1281 119 -78.5668 120 -78.6645 121 -78.9022 122 -78.6703 123 -78.1334 124 -78.6733 125 -78.1107 126 -78.4676 127 -78.4060 128 -78.5375 129 -78.1236 130 -78.2398 131 -78.3815 132 -77.8651 133 -78.7864 134 -78.4709 135 -78.8110 136 -78.7458 137 -78.9441 138 -79.1281 139 -78.6703 140 -78.6733 141 -42.6200 142 -42.2059 143 -41.8433 144 -42.2224 145 -41.8454 146 -42.0808 147 -41.4256 148 -41.5922 149 -42.3833 150 -42.3949 151 -41.7562 152 -41.8804 153 -41.8597 154 -42.1584 155 -41.7940 156 -41.2619 157 -42.6200 158 -42.0157 159 -42.3651 160 -42.2059 161 -42.0534 162 -42.3935 163 -41.6111 164 -42.1200 165 -42.8695 166 -42.1053 167 -42.0831 168 -41.8172 169 -41.6095 170 -42.2534 171 -41.8433 172 -42.5566 173 -42.2224 174 -42.2215 175 -41.4902 176 -42.9723 177 -42.1492 178 -40.9538 179 -41.8454 180 -42.0808 181 -41.4256 182 -41.8074 183 -41.5922 184 -42.3833 185 -42.3949 186 -42.3272 187 -41.7562 188 -41.8804 189 -41.8597 190 -42.2269 191 -42.1584 192 -41.7940 193 -41.2619 194 -42.3603 195 -42.0157 196 -42.3651 197 -42.5952 198 -42.0534 199 -42.3935 200 -42.7395 201 -41.6111 202 -42.1200 203 -42.8695 204 -42.1784 205 -42.1053 206 -42.0831 207 -41.8172 208 -41.9666 209 -41.6095 210 -42.2217 211 -42.2534 212 -42.2625 213 -42.5566 214 -42.2215 215 -41.4902 216 -42.9723 217 -42.1492 218 -40.9538 219 -41.8074 220 -42.3272 221 -42.2269 222 -42.3603 223 -42.5952 224 -42.7395 225 -42.1784 226 -41.9666 227 -42.2217 228 -42.2625 229 -39.2058 230 -38.5587 231 -38.7428 232 -38.6716 233 -38.7956 234 -39.2058 235 -39.0400 236 -38.5587 237 -38.7662 238 -38.7428 239 -38.6716 240 -38.7956 241 -38.7766 242 -39.0400 243 -38.7662 244 -38.7766 245 -96.5394 246 -96.3643 247 -96.9775 248 -96.6921 249 -96.7115 250 -96.5394 251 -97.3850 252 -96.3643 253 -97.2924 254 -96.9775 255 -96.6921 256 -96.7115 257 -96.1499 258 -97.3850 259 -97.2924 260 -96.1499 E-fermi : -3.3608 XC(G=0): -4.1983 alpha+bet : -3.4415 Fermi energy: -3.3608168763 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9108 2.00000 2 -31.9108 2.00000 3 -31.7592 2.00000 4 -31.7592 2.00000 5 -31.5243 2.00000 6 -31.5243 2.00000 7 -31.5085 2.00000 8 -31.5085 2.00000 9 -31.5014 2.00000 10 -31.5014 2.00000 11 -31.4720 2.00000 12 -31.4720 2.00000 13 -31.3934 2.00000 14 -31.3934 2.00000 15 -31.2803 2.00000 16 -31.2803 2.00000 17 -27.2778 2.00000 18 -27.2778 2.00000 19 -27.2196 2.00000 20 -27.2196 2.00000 21 -27.1710 2.00000 22 -27.1710 2.00000 23 -27.0668 2.00000 24 -27.0668 2.00000 25 -26.9518 2.00000 26 -26.9518 2.00000 27 -26.8842 2.00000 28 -26.8842 2.00000 29 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0.132E+04 0.293E+00 0.589E+00 -.216E+00 0.127E-02 0.115E-02 0.378E-02 ----------------------------------------------------------------------------------------------- 0.129E+03 -.105E+03 -.861E+02 0.135E-11 -.155E-11 -.189E-10 -.129E+03 0.105E+03 0.859E+02 0.135E-01 0.109E-01 0.231E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.36220 15.13257 10.28489 0.004099 -0.034796 -0.012986 -0.38493 6.26243 12.69782 -0.008156 -0.004633 -0.000204 2.41675 2.39961 10.28489 0.004099 -0.034796 -0.012986 1.50461 10.10554 15.95974 -0.002088 -0.007177 0.024546 5.89179 15.34640 9.78132 0.016432 -0.007147 -0.011436 8.40063 7.56689 18.83292 0.018211 -0.003510 0.034758 3.74170 12.76723 12.80295 -0.005080 0.005875 0.008102 -1.43949 18.99539 12.69782 -0.008156 -0.004633 -0.000204 8.08162 13.97506 18.88295 0.003799 -0.006680 0.022447 0.45005 22.83849 15.95974 -0.002088 -0.007177 0.024546 6.94635 2.61345 9.78132 0.016432 -0.007147 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13.35866 10.69973 -0.003180 -0.018166 -0.011462 6.11784 12.95952 10.59106 -0.004646 0.015677 0.016842 1.65978 11.60640 11.59427 0.005039 0.005688 0.014975 1.34372 11.68647 13.11986 0.010347 0.008778 -0.005018 6.99239 7.10949 11.25245 0.001824 -0.006265 -0.002154 0.79817 18.20056 14.08804 0.007773 -0.004997 0.003392 7.11462 0.44794 20.50158 0.005635 0.016913 0.009120 7.70679 8.38779 11.85914 -0.004276 0.006664 -0.008287 0.01427 16.89541 13.65037 -0.001875 -0.007848 -0.005027 7.59560 1.94519 20.94134 0.007071 -0.011117 -0.002698 2.61359 7.76512 16.56485 0.002653 -0.013403 0.029147 5.03354 17.63811 8.83545 -0.025249 0.016150 -0.005387 2.57301 5.55678 19.70159 0.001789 -0.008747 -0.007633 1.64864 8.21598 17.73163 -0.002214 0.022827 0.013520 6.44090 17.30666 8.27922 0.003391 -0.010288 -0.008737 1.40235 5.33876 20.67707 -0.009705 0.011094 -0.014927 8.70133 0.62571 10.69973 -0.003180 -0.018166 -0.011462 7.47041 10.66436 13.37889 0.014419 0.020280 -0.004344 -0.93499 15.21498 11.25170 0.003124 -0.001208 0.011269 7.17240 0.22657 10.59106 -0.004646 0.015677 0.016842 5.95613 10.87555 13.58727 0.003352 0.003924 -0.013269 -0.11190 14.50634 12.44529 0.004502 -0.013738 -0.032688 1.07127 8.47215 11.80071 -0.009832 0.005290 0.010758 6.72048 16.99744 13.81923 -0.004095 0.006497 0.010429 0.62154 1.17962 21.18377 0.002003 -0.003902 -0.011449 1.25200 8.32259 13.34220 -0.005284 0.003967 -0.003206 6.33920 16.92602 12.29709 0.007001 0.006010 -0.001926 0.93536 2.58413 20.57629 0.005136 0.008157 -0.001354 2.17845 8.20912 9.02859 -0.006203 -0.005502 -0.007411 2.79554 7.18599 8.00079 -0.003438 -0.009302 -0.010617 0.60522 24.33935 11.59427 0.005039 0.005688 0.014975 5.78329 14.22286 13.82303 0.002983 0.020762 -0.003411 0.28916 24.41943 13.11986 0.010347 0.008778 -0.005018 6.31078 12.74521 13.73225 -0.009151 -0.008427 0.008953 5.04558 19.17706 18.43703 0.012415 -0.001632 -0.000308 -0.08246 21.53716 19.83949 -0.005725 0.011814 0.019279 4.76507 20.74576 18.49271 0.009780 0.004958 0.000322 0.22462 19.90900 19.92351 0.005546 -0.008634 -0.038204 5.93783 19.84245 11.25245 0.001824 -0.006265 -0.002154 1.85273 5.46760 14.08804 0.007773 -0.004997 0.003392 6.06006 13.18089 20.50158 0.005635 0.016913 0.009120 0.61211 14.95651 17.75052 -0.012907 -0.001903 -0.009676 6.65224 21.12075 11.85914 -0.004276 0.006664 -0.008287 1.06883 4.16246 13.65037 -0.001875 -0.007848 -0.005027 6.54104 14.67814 20.94134 0.007071 -0.011117 -0.002698 -0.19470 14.30971 16.53335 0.001778 0.009543 -0.001843 1.55904 20.49808 16.56485 0.002653 -0.013403 0.029147 6.08810 4.90516 8.83545 -0.025249 0.016150 -0.005387 1.51845 18.28974 19.70159 0.001789 -0.008747 -0.007633 4.80320 10.39040 18.25679 -0.013451 -0.012150 -0.003911 0.59408 20.94893 17.73163 -0.002214 0.022827 0.013520 7.49546 4.57371 8.27922 0.003391 -0.010288 -0.008737 0.34779 18.07172 20.67707 -0.009705 0.011094 -0.014927 6.26723 9.90478 18.47404 0.008948 0.001077 0.000874 6.41585 23.39732 13.37889 0.014419 0.020280 -0.004344 0.11957 2.48202 11.25170 0.003124 -0.001208 0.011269 -0.50603 11.60830 15.37292 -0.014022 -0.008850 0.003909 4.90157 23.60851 13.58727 0.003352 0.003924 -0.013269 0.94266 1.77339 12.44529 0.004502 -0.013738 -0.032688 0.63737 12.62600 15.01155 0.007195 0.000930 0.008674 0.01671 21.20511 11.80071 -0.009832 0.005290 0.010758 7.77504 4.26449 13.81923 -0.004095 0.006497 0.010429 -0.43302 13.91257 21.18377 0.002003 -0.003902 -0.011449 6.56982 14.57669 16.78634 0.007268 0.012959 -0.018735 0.19744 21.05555 13.34220 -0.005284 0.003967 -0.003206 7.39376 4.19307 12.29709 0.007001 0.006010 -0.001926 -0.11920 15.31709 20.57629 0.005136 0.008157 -0.001354 6.20772 13.06116 17.01476 0.003393 -0.000384 0.002773 1.12389 20.94208 9.02859 -0.006203 -0.005502 -0.007411 5.07133 17.47922 16.89188 -0.008267 0.004216 -0.005966 1.74098 19.91895 8.00079 -0.003438 -0.009302 -0.010617 3.62480 17.97701 17.28039 0.012274 0.000428 -0.002428 6.83785 1.48991 13.82303 0.002983 0.020762 -0.003411 7.36534 0.01226 13.73225 -0.009151 -0.008427 0.008953 6.10014 6.44410 18.43703 0.012415 -0.001632 -0.000308 0.97210 8.80420 19.83949 -0.005725 0.011814 0.019279 5.81963 8.01280 18.49271 0.009780 0.004958 0.000322 1.27918 7.17605 19.92351 0.005546 -0.008634 -0.038204 1.66667 2.22356 17.75052 -0.012907 -0.001903 -0.009676 0.85986 1.57675 16.53335 0.001778 0.009543 -0.001843 3.74864 23.12336 18.25679 -0.013451 -0.012150 -0.003911 5.21267 22.63773 18.47404 0.008948 0.001077 0.000874 -1.56059 24.34126 15.37292 -0.014022 -0.008850 0.003909 -0.41719 25.35895 15.01155 0.007195 0.000930 0.008674 7.62438 1.84374 16.78634 0.007268 0.012959 -0.018735 7.26228 0.32820 17.01476 0.003393 -0.000384 0.002773 6.12589 4.74627 16.89188 -0.008267 0.004216 -0.005966 4.67936 5.24405 17.28039 0.012274 0.000428 -0.002428 8.88622 7.92843 9.19555 -0.007475 -0.009259 -0.006232 4.74234 9.91095 10.31972 -0.006387 -0.001326 -0.006091 5.81424 6.64834 14.08994 -0.004677 -0.002234 0.005260 1.91525 18.98673 11.20335 0.001610 0.004219 -0.003079 5.75363 2.55135 18.92067 -0.001643 0.002269 -0.003971 7.83166 20.66138 9.19555 -0.007475 -0.009259 -0.006232 -0.80097 17.44724 16.66027 0.000861 0.000107 -0.004902 3.68778 22.64390 10.31972 -0.006387 -0.001326 -0.006091 2.80462 15.67836 15.33058 -0.008141 0.007350 -0.003117 4.75968 19.38129 14.08994 -0.004677 -0.002234 0.005260 2.96981 6.25378 11.20335 0.001610 0.004219 -0.003079 4.69907 15.28431 18.92067 -0.001643 0.002269 -0.003971 1.82281 12.68935 18.97424 0.000259 -0.005004 0.004619 0.25359 4.71429 16.66027 0.000861 0.000107 -0.004902 3.85918 2.94541 15.33058 -0.008141 0.007350 -0.003117 0.76825 25.42231 18.97424 0.000259 -0.005004 0.004619 1.62502 9.73204 10.34720 0.002984 -0.005506 0.003015 7.72188 10.28599 11.26276 -0.003961 0.007299 -0.019356 3.09186 5.99450 15.61855 -0.016732 -0.000435 0.006985 4.68091 19.65704 9.65394 -0.003168 -0.005626 -0.016821 2.83952 3.61956 18.36576 0.005909 -0.000851 0.001968 0.57046 22.46500 10.34720 0.002984 -0.005506 0.003015 5.97202 16.14532 15.52167 -0.000596 0.008916 0.006348 6.66733 23.01894 11.26276 -0.003961 0.007299 -0.019356 -0.16154 14.91508 14.52291 0.003872 -0.006069 0.005819 2.03731 18.72745 15.61855 -0.016732 -0.000435 0.006985 5.73547 6.92409 9.65394 -0.003168 -0.005626 -0.016821 1.78497 16.35252 18.36576 0.005909 -0.000851 0.001968 4.55038 12.04064 19.98412 0.003627 -0.005908 0.010274 7.02657 3.41237 15.52167 -0.000596 0.008916 0.006348 0.89302 2.18212 14.52291 0.003872 -0.006069 0.005819 3.49583 24.77360 19.98412 0.003627 -0.005908 0.010274 ----------------------------------------------------------------------------------- total drift: -0.007211 0.018489 0.033982 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7945874678 eV energy without entropy= -1371.7945874678 energy(sigma->0) = -1371.79458747 d Force = 0.3454275E-02[ 0.172E-02, 0.519E-02] d Energy = 0.3553550E-02-0.993E-04 d Force = 0.4201374E+02[ 0.421E+02, 0.420E+02] d Ewald = 0.4201373E+02 0.175E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003554 1 .order -0.003454 -0.005193 -0.001716 (g-gl).g = 0.796E-02 g.g = 0.105E-01 gl.gl = 0.143E-01 g(Force) = 0.105E-01 g(Stress)= 0.000E+00 ortho = 0.169E-02 gamma = 0.55671 trial = 0.45505 opt step = 0.63625 (harmonic = 0.67965) maximal distance =0.01244258 next E = -1371.794935 (d E = -0.00390) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6063233E-03 (-0.5045930E-01) number of electron 1120.0000004 magnetization augmentation part 70.0640769 magnetization free energy = -0.135102039703E+04 energy without entropy= -0.135102039703E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1020772E-02 (-0.1125688E-02) number of electron 1120.0000004 magnetization augmentation part 70.0652988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9563 0.9563 free energy = -0.135102141781E+04 energy without entropy= -0.135102141781E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.5865279E-04 (-0.2100364E-04) number of electron 1120.0000004 magnetization augmentation part 70.0646847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 1.0070 1.8249 free energy = -0.135102135915E+04 energy without entropy= -0.135102135915E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6866350E-05 (-0.1755012E-04) number of electron 1120.0000004 magnetization augmentation part 70.0641332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 2.0947 0.9476 0.9476 free energy = -0.135102135229E+04 energy without entropy= -0.135102135229E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.3701643E-05 (-0.3057408E-05) number of electron 1120.0000004 magnetization augmentation part 70.0641332 magnetization free energy = -0.135102135599E+04 energy without entropy= -0.135102135599E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3683 2 -42.7159 3 -43.3683 4 -42.7500 5 -42.8814 6 -42.9956 7 -42.6911 8 -42.7159 9 -42.6111 10 -42.7500 11 -42.8814 12 -42.9525 13 -42.9956 14 -42.6911 15 -42.6111 16 -42.9525 17 -98.0435 18 -98.7719 19 -98.7186 20 -98.1478 21 -98.0435 22 -98.5428 23 -98.7871 24 -98.7719 25 -98.7186 26 -98.1478 27 -98.8907 28 -98.5428 29 -98.7871 30 -98.5187 31 -98.8907 32 -98.5187 33 -77.6619 34 -77.8455 35 -77.8709 36 -77.1808 37 -78.8755 38 -77.6619 39 -78.0910 40 -78.4550 41 -78.2586 42 -78.4617 43 -77.6675 44 -78.3032 45 -78.3685 46 -77.4860 47 -78.3833 48 -78.0218 49 -77.9808 50 -77.8455 51 -78.2889 52 -78.3608 53 -77.8709 54 -78.2135 55 -78.5488 56 -78.3246 57 -78.3033 58 -77.8191 59 -77.1808 60 -77.8628 61 -78.1101 62 -78.5369 63 -78.5744 64 -78.8528 65 -78.6218 66 -78.4626 67 -78.4354 68 -78.1533 69 -78.8755 70 -78.7676 71 -79.1621 72 -78.5642 73 -78.6645 74 -78.9021 75 -78.1315 76 -78.0910 77 -78.4550 78 -78.1103 79 -78.2586 80 -78.4617 81 -77.6675 82 -78.4671 83 -78.3032 84 -78.3685 85 -77.4860 86 -78.4031 87 -78.3833 88 -78.0218 89 -77.9808 90 -78.5365 91 -78.2889 92 -78.3608 93 -78.1210 94 -78.2135 95 -78.5488 96 -78.2387 97 -78.3246 98 -78.3033 99 -77.8191 100 -78.3841 101 -77.8628 102 -78.1101 103 -77.8699 104 -78.5369 105 -78.7846 106 -78.4699 107 -78.8134 108 -78.5744 109 -78.8528 110 -78.6218 111 -78.7463 112 -78.4626 113 -78.4354 114 -78.1533 115 -78.9451 116 -78.7676 117 -79.1621 118 -79.1259 119 -78.5642 120 -78.6645 121 -78.9021 122 -78.6695 123 -78.1315 124 -78.6732 125 -78.1103 126 -78.4671 127 -78.4031 128 -78.5365 129 -78.1210 130 -78.2387 131 -78.3841 132 -77.8699 133 -78.7846 134 -78.4699 135 -78.8134 136 -78.7463 137 -78.9451 138 -79.1259 139 -78.6695 140 -78.6732 141 -42.6202 142 -42.2063 143 -41.8409 144 -42.2175 145 -41.8411 146 -42.0779 147 -41.4267 148 -41.5932 149 -42.3849 150 -42.3955 151 -41.7547 152 -41.8842 153 -41.8617 154 -42.1513 155 -41.7860 156 -41.2581 157 -42.6202 158 -42.0139 159 -42.3675 160 -42.2063 161 -42.0510 162 -42.3902 163 -41.6082 164 -42.1227 165 -42.8640 166 -42.1033 167 -42.0814 168 -41.8179 169 -41.6061 170 -42.2546 171 -41.8409 172 -42.5561 173 -42.2175 174 -42.2201 175 -41.4902 176 -42.9774 177 -42.1467 178 -40.9528 179 -41.8411 180 -42.0779 181 -41.4267 182 -41.8065 183 -41.5932 184 -42.3849 185 -42.3955 186 -42.3272 187 -41.7547 188 -41.8842 189 -41.8617 190 -42.2275 191 -42.1513 192 -41.7860 193 -41.2581 194 -42.3624 195 -42.0139 196 -42.3675 197 -42.5959 198 -42.0510 199 -42.3902 200 -42.7380 201 -41.6082 202 -42.1227 203 -42.8640 204 -42.1785 205 -42.1033 206 -42.0814 207 -41.8179 208 -41.9618 209 -41.6061 210 -42.2227 211 -42.2546 212 -42.2594 213 -42.5561 214 -42.2201 215 -41.4902 216 -42.9774 217 -42.1467 218 -40.9528 219 -41.8065 220 -42.3272 221 -42.2275 222 -42.3624 223 -42.5959 224 -42.7380 225 -42.1785 226 -41.9618 227 -42.2227 228 -42.2594 229 -39.2022 230 -38.5564 231 -38.7418 232 -38.6710 233 -38.7978 234 -39.2022 235 -39.0388 236 -38.5564 237 -38.7658 238 -38.7418 239 -38.6710 240 -38.7978 241 -38.7776 242 -39.0388 243 -38.7658 244 -38.7776 245 -96.5376 246 -96.3617 247 -96.9761 248 -96.6900 249 -96.7120 250 -96.5376 251 -97.3840 252 -96.3617 253 -97.2913 254 -96.9761 255 -96.6900 256 -96.7120 257 -96.1507 258 -97.3840 259 -97.2913 260 -96.1507 E-fermi : -3.3602 XC(G=0): -4.1977 alpha+bet : -3.4415 Fermi energy: -3.3602362656 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9074 2.00000 2 -31.9074 2.00000 3 -31.7580 2.00000 4 -31.7580 2.00000 5 -31.5264 2.00000 6 -31.5264 2.00000 7 -31.5096 2.00000 8 -31.5096 2.00000 9 -31.5010 2.00000 10 -31.5010 2.00000 11 -31.4710 2.00000 12 -31.4710 2.00000 13 -31.3928 2.00000 14 -31.3928 2.00000 15 -31.2779 2.00000 16 -31.2779 2.00000 17 -27.2768 2.00000 18 -27.2768 2.00000 19 -27.2172 2.00000 20 -27.2172 2.00000 21 -27.1681 2.00000 22 -27.1681 2.00000 23 -27.0647 2.00000 24 -27.0647 2.00000 25 -26.9507 2.00000 26 -26.9507 2.00000 27 -26.8823 2.00000 28 -26.8823 2.00000 29 -26.5098 2.00000 30 -26.5098 2.00000 31 -26.3766 2.00000 32 -26.3766 2.00000 33 -23.8065 2.00000 34 -23.8064 2.00000 35 -23.7919 2.00000 36 -23.7918 2.00000 37 -23.7005 2.00000 38 -23.6998 2.00000 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11.25207 0.006641 -0.001837 0.003410 1.85288 5.46771 14.08773 0.004481 -0.007798 0.000649 6.06067 13.18121 20.50217 0.006425 0.014792 0.007890 0.61206 14.95677 17.75066 -0.015203 -0.007368 -0.007861 6.65191 21.12006 11.85921 -0.004184 0.016310 -0.010032 1.06881 4.16253 13.65039 -0.002228 -0.015853 -0.002741 6.54150 14.67841 20.94136 0.011193 -0.016830 -0.004545 -0.19440 14.30970 16.53386 0.000024 0.007210 -0.003996 1.55827 20.49752 16.56598 0.003963 -0.017435 0.027810 6.08781 4.90527 8.83484 -0.035079 0.030798 0.000801 1.51892 18.28989 19.70174 0.002891 -0.010828 -0.010434 4.80290 10.39020 18.25620 -0.009472 -0.015608 -0.003837 0.59670 20.95080 17.73517 -0.003262 0.021736 0.013112 7.49519 4.57391 8.27836 -0.011032 -0.017126 -0.003346 0.34791 18.07164 20.67720 -0.004111 0.017177 -0.019352 6.26726 9.90497 18.47392 0.011109 0.002108 0.005781 6.41563 23.39741 13.37850 0.016877 0.019104 -0.006028 0.11848 2.48308 11.25197 -0.002810 0.004283 0.011003 -0.50585 11.60796 15.37258 -0.021804 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8.80374 19.84235 -0.000614 0.020699 0.022543 5.81998 8.01275 18.49240 0.012764 0.002637 0.002746 1.27996 7.17565 19.92263 0.007091 -0.006699 -0.039067 1.66662 2.22381 17.75066 -0.015203 -0.007368 -0.007861 0.86015 1.57675 16.53386 0.000024 0.007210 -0.003996 3.74834 23.12316 18.25620 -0.009472 -0.015608 -0.003837 5.21270 22.63792 18.47392 0.011109 0.002108 0.005781 -1.56041 24.34091 15.37258 -0.021804 -0.009884 0.007122 -0.41696 25.35837 15.01154 0.007467 0.002487 0.008469 7.62467 1.84355 16.78653 0.007119 0.015009 -0.020439 7.26240 0.32786 17.01511 0.010061 0.010527 0.007636 6.12605 4.74614 16.89202 -0.003636 0.002055 -0.008704 4.67960 5.24342 17.28060 0.021173 0.000342 0.003137 8.88567 7.92825 9.19564 -0.007235 -0.008532 -0.006032 4.74239 9.91111 10.31964 -0.006418 -0.001137 -0.005895 5.81397 6.64821 14.09015 -0.004724 -0.001799 0.004833 1.91508 18.98712 11.20281 0.001840 0.005074 -0.003971 5.75368 2.55113 18.92079 -0.001211 0.001914 -0.004104 7.83112 20.66120 9.19564 -0.007235 -0.008532 -0.006032 -0.80096 17.44720 16.66035 0.001214 0.000467 -0.004980 3.68783 22.64407 10.31964 -0.006418 -0.001137 -0.005895 2.80466 15.67826 15.33065 -0.007995 0.008033 -0.003646 4.75941 19.38117 14.09015 -0.004724 -0.001799 0.004833 2.96964 6.25417 11.20281 0.001840 0.005074 -0.003971 4.69912 15.28409 18.92079 -0.001211 0.001914 -0.004104 1.82326 12.68920 18.97394 -0.000847 -0.005469 0.006000 0.25360 4.71425 16.66035 0.001214 0.000467 -0.004980 3.85922 2.94530 15.33065 -0.007995 0.008033 -0.003646 0.76870 25.42216 18.97394 -0.000847 -0.005469 0.006000 1.62519 9.73146 10.34737 0.003347 -0.004878 0.002257 7.72194 10.28534 11.26284 -0.004262 0.008842 -0.019120 3.09155 5.99434 15.61878 -0.016480 -0.000527 0.006959 4.68079 19.65727 9.65344 -0.003020 -0.005721 -0.015631 2.83983 3.61977 18.36616 0.005720 -0.002048 0.001618 0.57063 22.46442 10.34737 0.003347 -0.004878 0.002257 5.97220 16.14513 15.52194 -0.001237 0.009329 0.005797 6.66739 23.01830 11.26284 -0.004262 0.008842 -0.019120 -0.16129 14.91486 14.52329 0.003731 -0.005975 0.006475 2.03699 18.72730 15.61878 -0.016480 -0.000527 0.006959 5.73535 6.92432 9.65344 -0.003020 -0.005721 -0.015631 1.78527 16.35273 18.36616 0.005720 -0.002048 0.001618 4.55101 12.04097 19.98466 0.002846 -0.005702 0.009400 7.02676 3.41217 15.52194 -0.001237 0.009329 0.005797 0.89327 2.18191 14.52329 0.003731 -0.005975 0.006475 3.49645 24.77393 19.98466 0.002846 -0.005702 0.009400 ----------------------------------------------------------------------------------- total drift: -0.020264 0.026938 0.022564 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7950670561 eV energy without entropy= -1371.7950670561 energy(sigma->0) = -1371.79506706 d Force = 0.4404135E-03[ 0.198E-03, 0.683E-03] d Energy = 0.4795883E-03-0.392E-04 d Force = 0.1675395E+02[ 0.168E+02, 0.167E+02] d Ewald = 0.1675395E+02 0.354E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1800527E-03 (-0.3052817E+00) number of electron 1120.0000005 magnetization augmentation part 70.0578986 magnetization free energy = -0.135102153234E+04 energy without entropy= -0.135102153234E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.6122491E-02 (-0.6888701E-02) number of electron 1120.0000005 magnetization augmentation part 70.0617256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9135 0.9135 free energy = -0.135102765483E+04 energy without entropy= -0.135102765483E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3723939E-03 (-0.1365284E-03) number of electron 1120.0000005 magnetization augmentation part 70.0597168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 1.0342 1.7310 free energy = -0.135102728244E+04 energy without entropy= -0.135102728244E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9123188E-04 (-0.1197304E-03) number of electron 1120.0000005 magnetization augmentation part 70.0575244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3280 2.0571 0.9634 0.9634 free energy = -0.135102719120E+04 energy without entropy= -0.135102719120E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.7609036E-05 (-0.2281073E-04) number of electron 1120.0000005 magnetization augmentation part 70.0584773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 2.4745 1.0363 1.0363 0.8472 free energy = -0.135102718360E+04 energy without entropy= -0.135102718360E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.6180475E-05 (-0.4649269E-05) number of electron 1120.0000005 magnetization augmentation part 70.0584773 magnetization free energy = -0.135102718978E+04 energy without entropy= -0.135102718978E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3647 2 -42.7099 3 -43.3647 4 -42.7470 5 -42.8747 6 -43.0012 7 -42.6918 8 -42.7099 9 -42.6086 10 -42.7470 11 -42.8747 12 -42.9526 13 -43.0012 14 -42.6918 15 -42.6086 16 -42.9526 17 -98.0442 18 -98.7705 19 -98.7171 20 -98.1517 21 -98.0442 22 -98.5423 23 -98.7840 24 -98.7705 25 -98.7171 26 -98.1517 27 -98.8909 28 -98.5423 29 -98.7840 30 -98.5185 31 -98.8909 32 -98.5185 33 -77.6496 34 -77.8447 35 -77.8744 36 -77.1912 37 -78.8744 38 -77.6496 39 -78.0902 40 -78.4463 41 -78.2601 42 -78.4574 43 -77.6803 44 -78.2969 45 -78.3575 46 -77.4756 47 -78.3835 48 -78.0298 49 -77.9876 50 -77.8447 51 -78.2858 52 -78.3601 53 -77.8744 54 -78.2144 55 -78.5463 56 -78.3202 57 -78.3009 58 -77.8205 59 -77.1912 60 -77.8597 61 -78.1054 62 -78.5356 63 -78.5707 64 -78.8476 65 -78.6211 66 -78.4563 67 -78.4339 68 -78.1607 69 -78.8744 70 -78.7646 71 -79.1586 72 -78.5601 73 -78.6622 74 -78.9017 75 -78.1312 76 -78.0902 77 -78.4463 78 -78.1126 79 -78.2601 80 -78.4574 81 -77.6803 82 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-0.001824 -0.005358 7.64434 13.36456 10.70009 0.003608 -0.014084 -0.012475 6.11755 12.96154 10.58966 -0.011990 0.020008 0.012273 1.66082 11.60672 11.59415 0.000774 -0.001766 0.012130 1.34443 11.68530 13.12009 0.007249 0.003862 -0.003980 6.99187 7.10695 11.25125 0.011320 0.004308 0.009816 0.79878 18.20076 14.08700 0.002487 -0.009981 0.000206 7.11680 0.44930 20.50373 0.009220 0.008403 0.004240 7.70560 8.38580 11.85916 -0.005188 0.015689 -0.011409 0.01415 16.89535 13.65039 0.001025 -0.008609 -0.003985 7.59736 1.94576 20.94131 0.012897 -0.003112 -0.000325 2.61107 7.76291 16.56924 0.003985 -0.019480 0.028084 5.03186 17.63912 8.83339 -0.025176 0.023838 -0.004695 2.57466 5.55709 19.70190 -0.013211 0.000367 0.011868 1.65741 8.22273 17.74388 -0.004116 0.019544 0.011566 6.43979 17.30701 8.27623 -0.025823 -0.019327 0.001532 1.40266 5.33886 20.67712 -0.004904 0.014274 -0.018306 8.69890 0.63161 10.70009 0.003608 -0.014084 -0.012475 7.47001 10.66507 13.37748 0.012852 0.020638 0.000508 -0.93875 15.21865 11.25284 -0.002529 0.005549 0.011919 7.17211 0.22858 10.58966 -0.011990 0.020008 0.012273 5.95588 10.87585 13.58592 0.009326 0.002875 -0.004334 -0.11539 14.50993 12.44656 0.001750 -0.014611 -0.007961 1.07087 8.47203 11.80110 -0.010329 0.009236 -0.001000 6.72095 16.99596 13.81859 -0.005413 0.002112 0.017036 0.62335 1.17967 21.18500 -0.000318 0.004750 -0.007752 1.25111 8.32115 13.34191 -0.008092 0.001312 -0.002244 6.33931 16.92497 12.29637 0.007903 0.004391 -0.000264 0.93847 2.58519 20.57621 -0.000823 -0.016428 0.003435 2.17665 8.20828 9.02606 -0.005633 0.001408 -0.007048 2.78696 7.18563 7.99325 -0.007108 -0.007401 -0.004790 0.60627 24.33968 11.59415 0.000774 -0.001766 0.012130 5.78264 14.22193 13.82511 0.001740 0.006209 -0.015818 0.28987 24.41826 13.12009 0.007249 0.003862 -0.003980 6.31081 12.74467 13.73071 -0.010726 -0.005140 0.005687 5.04714 19.17723 18.43628 0.011425 -0.005519 0.000536 -0.08647 21.53599 19.84960 -0.008440 -0.017318 0.009368 4.76652 20.74564 18.49172 0.011403 0.004800 0.002580 0.22742 19.90752 19.91977 0.012330 -0.006118 -0.034997 5.93731 19.83990 11.25125 0.011320 0.004308 0.009816 1.85334 5.46781 14.08700 0.002487 -0.009981 0.000206 6.06224 13.18226 20.50373 0.009220 0.008403 0.004240 0.61165 14.95724 17.75084 -0.009722 -0.007951 0.000596 6.65104 21.11876 11.85916 -0.005188 0.015689 -0.011409 1.06871 4.16240 13.65039 0.001025 -0.008609 -0.003985 6.54281 14.67872 20.94131 0.012897 -0.003112 -0.000325 -0.19371 14.30983 16.53502 -0.002729 0.000778 -0.000591 1.55651 20.49587 16.56924 0.003985 -0.019480 0.028084 6.08642 4.90616 8.83339 -0.025176 0.023838 -0.004695 1.52010 18.29005 19.70190 -0.013211 0.000367 0.011868 4.80198 10.38942 18.25472 -0.006616 -0.015718 0.000911 0.60285 20.95568 17.74388 -0.004116 0.019544 0.011566 7.49435 4.57406 8.27623 -0.025823 -0.019327 0.001532 0.34810 18.07181 20.67712 -0.004904 0.014274 -0.018306 6.26756 9.90548 18.47378 -0.004882 0.002844 0.002939 6.41545 23.39803 13.37748 0.012852 0.020638 0.000508 0.11581 2.48570 11.25284 -0.002529 0.005549 0.011919 -0.50587 11.60694 15.37190 0.004527 -0.010487 -0.001419 4.90132 23.60880 13.58592 0.009326 0.002875 -0.004334 0.93916 1.77698 12.44656 0.001750 -0.014611 -0.007961 0.63828 12.62409 15.01170 0.006094 -0.005204 0.007924 0.01631 21.20498 11.80110 -0.010329 0.009236 -0.001000 7.77551 4.26301 13.81859 -0.005413 0.002112 0.017036 -0.43121 13.91262 21.18500 -0.000318 0.004750 -0.007752 6.57095 14.57636 16.78656 0.007332 -0.005035 -0.005806 0.19655 21.05411 13.34191 -0.008092 0.001312 -0.002244 7.39387 4.19201 12.29637 0.007903 0.004391 -0.000264 -0.11609 15.31815 20.57621 -0.000823 -0.016428 0.003435 6.20832 13.06022 17.01612 0.006120 0.009445 0.004295 1.12210 20.94124 9.02606 -0.005633 0.001408 -0.007048 5.07181 17.47884 16.89221 -0.001181 0.002192 -0.002902 1.73240 19.91859 7.99325 -0.007108 -0.007401 -0.004790 3.62602 17.97486 17.28116 0.008443 0.004591 0.004697 6.83720 1.48897 13.82511 0.001740 0.006209 -0.015818 7.36537 0.01172 13.73071 -0.010726 -0.005140 0.005687 6.10170 6.44428 18.43628 0.011425 -0.005519 0.000536 0.96808 8.80304 19.84960 -0.008440 -0.017318 0.009368 5.82108 8.01269 18.49172 0.011403 0.004800 0.002580 1.28198 7.17456 19.91977 0.012330 -0.006118 -0.034997 1.66621 2.22429 17.75084 -0.009722 -0.007951 0.000596 0.86085 1.57688 16.53502 -0.002729 0.000778 -0.000591 3.74742 23.12238 18.25472 -0.006616 -0.015718 0.000911 5.21300 22.63843 18.47378 -0.004882 0.002844 0.002939 -1.56043 24.33989 15.37190 0.004527 -0.010487 -0.001419 -0.41628 25.35704 15.01170 0.006094 -0.005204 0.007924 7.62551 1.84340 16.78656 0.007332 -0.005035 -0.005806 7.26288 0.32727 17.01612 0.006120 0.009445 0.004295 6.12637 4.74589 16.89221 -0.001181 0.002192 -0.002902 4.68058 5.24191 17.28116 0.008443 0.004591 0.004697 8.88422 7.92765 9.19574 -0.006090 -0.005517 -0.005785 4.74237 9.91149 10.31934 -0.005533 -0.002355 -0.004605 5.81325 6.64787 14.09076 -0.003904 -0.000813 0.005188 1.91470 18.98815 11.20144 -0.000065 0.004922 -0.005672 5.75378 2.55064 18.92100 0.001542 0.001976 -0.002535 7.82966 20.66061 9.19574 -0.006090 -0.005517 -0.005785 -0.80092 17.44712 16.66045 0.002001 -0.000241 -0.007401 3.68781 22.64444 10.31934 -0.005533 -0.002355 -0.004605 2.80460 15.67817 15.33076 -0.007308 0.009286 -0.002739 4.75869 19.38083 14.09076 -0.003904 -0.000813 0.005188 2.96926 6.25519 11.20144 -0.000065 0.004922 -0.005672 4.69922 15.28359 18.92100 0.001542 0.001976 -0.002535 1.82430 12.68874 18.97334 0.000027 -0.004058 0.007795 0.25364 4.71416 16.66045 0.002001 -0.000241 -0.007401 3.85916 2.94522 15.33076 -0.007308 0.009286 -0.002739 0.76974 25.42169 18.97334 0.000027 -0.004058 0.007795 1.62566 9.72998 10.34782 0.003833 -0.002584 0.000106 7.72200 10.28398 11.26264 -0.004669 0.010647 -0.017465 3.09048 5.99396 15.61947 -0.015720 0.000255 0.007673 4.68046 19.65771 9.65195 -0.002819 -0.005920 -0.014633 2.84067 3.62023 18.36714 0.002656 -0.001521 0.001820 0.57110 22.46293 10.34782 0.003833 -0.002584 0.000106 5.97263 16.14485 15.52272 -0.000669 0.009650 0.003369 6.66745 23.01693 11.26264 -0.004669 0.010647 -0.017465 -0.16061 14.91422 14.52431 0.002954 -0.005027 0.008345 2.03592 18.72691 15.61947 -0.015720 0.000255 0.007673 5.73501 6.92475 9.65195 -0.002819 -0.005920 -0.014633 1.78611 16.35318 18.36714 0.002656 -0.001521 0.001820 4.55255 12.04165 19.98613 0.000900 -0.005085 0.008932 7.02719 3.41189 15.52272 -0.000669 0.009650 0.003369 0.89395 2.18127 14.52431 0.002954 -0.005027 0.008345 3.49799 24.77460 19.98613 0.000900 -0.005085 0.008932 ----------------------------------------------------------------------------------- total drift: -0.008026 0.017473 0.021268 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7982069298 eV energy without entropy= -1371.7982069298 energy(sigma->0) = -1371.79820693 d Force = 0.3087016E-02[ 0.136E-02, 0.481E-02] d Energy = 0.3139874E-02-0.529E-04 d Force = 0.4897701E+02[ 0.490E+02, 0.489E+02] d Ewald = 0.4897705E+02-0.387E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003140 1 .order -0.003087 -0.004810 -0.001364 (g-gl).g = 0.110E-01 g.g = 0.106E-01 gl.gl = 0.105E-01 g(Force) = 0.106E-01 g(Stress)= 0.000E+00 ortho = 0.109E-02 gamma = 1.05506 trial = 0.40922 opt step = 0.55327 (harmonic = 0.57119) maximal distance =0.01176557 next E = -1371.798449 (d E = -0.00338) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5614646E-03 (-0.3796432E-01) number of electron 1120.0000005 magnetization augmentation part 70.0563791 magnetization free energy = -0.135102774506E+04 energy without entropy= -0.135102774506E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.7639754E-03 (-0.8611142E-03) number of electron 1120.0000005 magnetization augmentation part 70.0576559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9287 0.9287 free energy = -0.135102850904E+04 energy without entropy= -0.135102850904E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4424574E-04 (-0.1673394E-04) number of electron 1120.0000005 magnetization augmentation part 70.0570158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 1.0301 1.7560 free energy = -0.135102846479E+04 energy without entropy= -0.135102846479E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5916358E-05 (-0.1396070E-04) number of electron 1120.0000005 magnetization augmentation part 70.0563015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 2.0831 0.9639 0.9639 free energy = -0.135102845887E+04 energy without entropy= -0.135102845887E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.3511072E-05 (-0.2486498E-05) number of electron 1120.0000005 magnetization augmentation part 70.0563015 magnetization free energy = -0.135102846238E+04 energy without entropy= -0.135102846238E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3629 2 -42.7072 3 -43.3629 4 -42.7458 5 -42.8719 6 -43.0036 7 -42.6918 8 -42.7072 9 -42.6073 10 -42.7458 11 -42.8719 12 -42.9525 13 -43.0036 14 -42.6918 15 -42.6073 16 -42.9525 17 -98.0444 18 -98.7698 19 -98.7160 20 -98.1529 21 -98.0444 22 -98.5417 23 -98.7823 24 -98.7698 25 -98.7160 26 -98.1529 27 -98.8910 28 -98.5417 29 -98.7823 30 -98.5180 31 -98.8910 32 -98.5180 33 -77.6456 34 -77.8448 35 -77.8747 36 -77.1950 37 -78.8731 38 -77.6456 39 -78.0893 40 -78.4429 41 -78.2604 42 -78.4549 43 -77.6845 44 -78.2949 45 -78.3537 46 -77.4716 47 -78.3841 48 -78.0318 49 -77.9905 50 -77.8448 51 -78.2846 52 -78.3599 53 -77.8747 54 -78.2145 55 -78.5449 56 -78.3173 57 -78.2996 58 -77.8211 59 -77.1950 60 -77.8583 61 -78.1025 62 -78.5354 63 -78.5690 64 -78.8452 65 -78.6196 66 -78.4535 67 -78.4329 68 -78.1638 69 -78.8731 70 -78.7639 71 -79.1579 72 -78.5580 73 -78.6609 74 -78.9015 75 -78.1304 76 -78.0893 77 -78.4429 78 -78.1127 79 -78.2604 80 -78.4549 81 -77.6845 82 -78.4673 83 -78.2949 84 -78.3537 85 -77.4716 86 -78.4089 87 -78.3841 88 -78.0318 89 -77.9905 90 -78.5411 91 -78.2846 92 -78.3599 93 -78.1297 94 -78.2145 95 -78.5449 96 -78.2385 97 -78.3173 98 -78.2996 99 -77.8211 100 -78.3738 101 -77.8583 102 -78.1025 103 -77.8536 104 -78.5354 105 -78.7817 106 -78.4671 107 -78.8277 108 -78.5690 109 -78.8452 110 -78.6196 111 -78.7458 112 -78.4535 113 -78.4329 114 -78.1638 115 -78.9483 116 -78.7639 117 -79.1579 118 -79.1206 119 -78.5580 120 -78.6609 121 -78.9015 122 -78.6615 123 -78.1304 124 -78.6714 125 -78.1127 126 -78.4673 127 -78.4089 128 -78.5411 129 -78.1297 130 -78.2385 131 -78.3738 132 -77.8536 133 -78.7817 134 -78.4671 135 -78.8277 136 -78.7458 137 -78.9483 138 -79.1206 139 -78.6615 140 -78.6714 141 -42.6166 142 -42.2026 143 -41.8448 144 -42.2194 145 -41.8339 146 -42.0702 147 -41.4248 148 -41.5886 149 -42.3769 150 -42.3929 151 -41.7495 152 -41.8766 153 -41.8576 154 -42.1328 155 -41.7825 156 -41.2704 157 -42.6166 158 -42.0058 159 -42.3627 160 -42.2026 161 -42.0451 162 -42.3978 163 -41.6063 164 -42.1195 165 -42.8722 166 -42.0991 167 -42.0769 168 -41.8142 169 -41.6092 170 -42.2484 171 -41.8448 172 -42.5446 173 -42.2194 174 -42.2125 175 -41.4884 176 -42.9770 177 -42.1442 178 -40.9598 179 -41.8339 180 -42.0702 181 -41.4248 182 -41.8094 183 -41.5886 184 -42.3769 185 -42.3929 186 -42.3223 187 -41.7495 188 -41.8766 189 -41.8576 190 -42.2327 191 -42.1328 192 -41.7825 193 -41.2704 194 -42.3617 195 -42.0058 196 -42.3627 197 -42.5823 198 -42.0451 199 -42.3978 200 -42.7304 201 -41.6063 202 -42.1195 203 -42.8722 204 -42.1629 205 -42.0991 206 -42.0769 207 -41.8142 208 -41.9588 209 -41.6092 210 -42.2183 211 -42.2484 212 -42.2617 213 -42.5446 214 -42.2125 215 -41.4884 216 -42.9770 217 -42.1442 218 -40.9598 219 -41.8094 220 -42.3223 221 -42.2327 222 -42.3617 223 -42.5823 224 -42.7304 225 -42.1629 226 -41.9588 227 -42.2183 228 -42.2617 229 -39.1963 230 -38.5548 231 -38.7365 232 -38.6657 233 -38.7918 234 -39.1963 235 -39.0365 236 -38.5548 237 -38.7615 238 -38.7365 239 -38.6657 240 -38.7918 241 -38.7749 242 -39.0365 243 -38.7615 244 -38.7749 245 -96.5335 246 -96.3586 247 -96.9708 248 -96.6872 249 -96.7106 250 -96.5335 251 -97.3816 252 -96.3586 253 -97.2867 254 -96.9708 255 -96.6872 256 -96.7106 257 -96.1459 258 -97.3816 259 -97.2867 260 -96.1459 E-fermi : -3.3603 XC(G=0): -4.1962 alpha+bet : -3.4415 Fermi energy: -3.3603456019 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9016 2.00000 2 -31.9016 2.00000 3 -31.7557 2.00000 4 -31.7557 2.00000 5 -31.5207 2.00000 6 -31.5207 2.00000 7 -31.5066 2.00000 8 -31.5066 2.00000 9 -31.4967 2.00000 10 -31.4967 2.00000 11 -31.4657 2.00000 12 -31.4657 2.00000 13 -31.3874 2.00000 14 -31.3874 2.00000 15 -31.2763 2.00000 16 -31.2763 2.00000 17 -27.2747 2.00000 18 -27.2747 2.00000 19 -27.2035 2.00000 20 -27.2035 2.00000 21 -27.1604 2.00000 22 -27.1604 2.00000 23 -27.0554 2.00000 24 -27.0554 2.00000 25 -26.9445 2.00000 26 -26.9445 2.00000 27 -26.8741 2.00000 28 -26.8740 2.00000 29 -26.5036 2.00000 30 -26.5036 2.00000 31 -26.3780 2.00000 32 -26.3780 2.00000 33 -23.7994 2.00000 34 -23.7993 2.00000 35 -23.7892 2.00000 36 -23.7891 2.00000 37 -23.6998 2.00000 38 -23.6992 2.00000 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-0.012612 0.022411 0.010123 1.66109 11.60681 11.59415 -0.000499 -0.004492 0.010240 1.34464 11.68504 13.12012 0.004831 0.000813 -0.001183 6.99175 7.10631 11.25095 0.013019 0.006548 0.012201 0.79894 18.20080 14.08675 0.001772 -0.010856 -0.000083 7.11735 0.44967 20.50428 0.010062 0.006129 0.002901 7.70529 8.38535 11.85914 -0.005535 0.015335 -0.011936 0.01412 16.89530 13.65039 0.002245 -0.006068 -0.004483 7.59782 1.94587 20.94129 0.013359 0.001901 0.001409 2.61045 7.76233 16.57039 0.004023 -0.020367 0.028143 5.03137 17.63943 8.83288 -0.021593 0.021395 -0.006500 2.57508 5.55715 19.70195 -0.018614 0.004063 0.019451 1.65958 8.22445 17.74694 -0.003964 0.018761 0.009982 6.43950 17.30706 8.27548 -0.030704 -0.020107 0.003336 1.40273 5.33892 20.67709 -0.005340 0.012888 -0.017972 8.69830 0.63303 10.70016 0.004450 -0.012442 -0.013502 7.46994 10.66529 13.37712 0.011344 0.021107 0.002870 -0.93969 15.21957 11.25314 -0.002201 0.005723 0.012207 7.17201 0.22911 10.58935 -0.012612 0.022411 0.010123 5.95583 10.87593 13.58556 0.011036 0.002552 -0.001947 -0.11626 14.51080 12.44679 0.001346 -0.015305 0.002540 1.07075 8.47201 11.80122 -0.010268 0.010851 -0.004845 6.72106 16.99560 13.81847 -0.005328 0.002223 0.016235 0.62382 1.17970 21.18525 -0.004241 0.003591 -0.000585 1.25088 8.32080 13.34184 -0.008756 0.000427 -0.002071 6.33936 16.92472 12.29619 0.007565 0.003445 -0.000500 0.93925 2.58548 20.57619 -0.001788 -0.026942 0.004084 2.17619 8.20805 9.02541 -0.005169 0.005578 -0.006175 2.78484 7.18552 7.99134 -0.011070 -0.006351 -0.000170 0.60654 24.33977 11.59415 -0.000499 -0.004492 0.010240 5.78248 14.22175 13.82563 0.001288 -0.000129 -0.020817 0.29008 24.41799 13.12012 0.004831 0.000813 -0.001183 6.31081 12.74452 13.73035 -0.011892 -0.003369 0.004083 5.04755 19.17727 18.43609 0.010988 -0.006421 0.000667 -0.08747 21.53575 19.85215 -0.011992 -0.033288 0.003381 4.76691 20.74562 18.49148 0.010933 0.005528 0.002478 0.22813 19.90713 19.91876 0.014093 -0.006009 -0.033596 5.93720 19.83927 11.25095 0.013019 0.006548 0.012201 1.85350 5.46784 14.08675 0.001772 -0.010856 -0.000083 6.06279 13.18262 20.50428 0.010062 0.006129 0.002901 0.61150 14.95741 17.75091 -0.007785 -0.008300 0.003478 6.65073 21.11830 11.85914 -0.005535 0.015335 -0.011936 1.06868 4.16235 13.65039 0.002245 -0.006068 -0.004483 6.54326 14.67882 20.94129 0.013359 0.001901 0.001409 -0.19346 14.30988 16.53543 -0.003609 -0.001522 0.000540 1.55589 20.49528 16.57039 0.004023 -0.020367 0.028143 6.08593 4.90647 8.83288 -0.021593 0.021395 -0.006500 1.52052 18.29010 19.70195 -0.018614 0.004063 0.019451 4.80166 10.38915 18.25420 -0.005557 -0.015711 0.002617 0.60502 20.95740 17.74694 -0.003964 0.018761 0.009982 7.49405 4.57411 8.27548 -0.030704 -0.020107 0.003336 0.34817 18.07187 20.67709 -0.005340 0.012888 -0.017972 6.26766 9.90565 18.47372 -0.010709 0.003042 0.001743 6.41539 23.39824 13.37712 0.011344 0.021107 0.002870 0.11487 2.48662 11.25314 -0.002201 0.005723 0.012207 -0.50587 11.60658 15.37166 0.013615 -0.010815 -0.004436 4.90127 23.60889 13.58556 0.011036 0.002552 -0.001947 0.93830 1.77784 12.44679 0.001346 -0.015305 0.002540 0.63852 12.62362 15.01176 0.005762 -0.007750 0.007709 0.01619 21.20496 11.80122 -0.010268 0.010851 -0.004845 7.77562 4.26264 13.81847 -0.005328 0.002223 0.016235 -0.43073 13.91265 21.18525 -0.004241 0.003591 -0.000585 6.57125 14.57630 16.78658 0.007342 -0.012069 -0.000758 0.19632 21.05376 13.34184 -0.008756 0.000427 -0.002071 7.39392 4.19177 12.29619 0.007565 0.003445 -0.000500 -0.11531 15.31844 20.57619 -0.001788 -0.026942 0.004084 6.20850 13.06001 17.01647 0.004812 0.009127 0.003228 1.12164 20.94101 9.02541 -0.005169 0.005578 -0.006175 5.07192 17.47875 16.89227 -0.000150 0.002127 -0.000991 1.73028 19.91848 7.99134 -0.011070 -0.006351 -0.000170 3.62637 17.97433 17.28136 0.003973 0.006045 0.005123 6.83704 1.48879 13.82563 0.001288 -0.000129 -0.020817 7.36537 0.01156 13.73035 -0.011892 -0.003369 0.004083 6.10211 6.44431 18.43609 0.010988 -0.006421 0.000667 0.96709 8.80279 19.85215 -0.011992 -0.033288 0.003381 5.82147 8.01266 18.49148 0.010933 0.005528 0.002478 1.28268 7.17418 19.91876 0.014093 -0.006009 -0.033596 1.66606 2.22445 17.75091 -0.007785 -0.008300 0.003478 0.86109 1.57692 16.53543 -0.003609 -0.001522 0.000540 3.74710 23.12210 18.25420 -0.005557 -0.015711 0.002617 5.21310 22.63861 18.47372 -0.010709 0.003042 0.001743 -1.56043 24.33953 15.37166 0.013615 -0.010815 -0.004436 -0.41604 25.35657 15.01176 0.005762 -0.007750 0.007709 7.62581 1.84335 16.78658 0.007342 -0.012069 -0.000758 7.26306 0.32706 17.01647 0.004812 0.009127 0.003228 6.12648 4.74580 16.89227 -0.000150 0.002127 -0.000991 4.68093 5.24138 17.28136 0.003973 0.006045 0.005123 8.88371 7.92744 9.19578 -0.005905 -0.004554 -0.005345 4.74237 9.91162 10.31924 -0.005573 -0.003306 -0.004236 5.81299 6.64775 14.09097 -0.003563 -0.000411 0.005485 1.91457 18.98851 11.20095 -0.000206 0.004135 -0.006443 5.75381 2.55046 18.92108 0.002573 0.001718 -0.001983 7.82915 20.66040 9.19578 -0.005905 -0.004554 -0.005345 -0.80091 17.44709 16.66048 0.002339 -0.000644 -0.008131 3.68781 22.64457 10.31924 -0.005573 -0.003306 -0.004236 2.80458 15.67814 15.33079 -0.007013 0.009456 -0.002445 4.75843 19.38071 14.09097 -0.003563 -0.000411 0.005485 2.96913 6.25555 11.20095 -0.000206 0.004135 -0.006443 4.69925 15.28342 18.92108 0.002573 0.001718 -0.001983 1.82467 12.68857 18.97313 0.000362 -0.003327 0.008577 0.25365 4.71413 16.66048 0.002339 -0.000644 -0.008131 3.85913 2.94519 15.33079 -0.007013 0.009456 -0.002445 0.77011 25.42153 18.97313 0.000362 -0.003327 0.008577 1.62582 9.72946 10.34798 0.004531 -0.001324 -0.001127 7.72203 10.28350 11.26257 -0.004917 0.011895 -0.017236 3.09010 5.99382 15.61971 -0.015761 0.000488 0.008823 4.68034 19.65786 9.65143 -0.002299 -0.006519 -0.014406 2.84097 3.62039 18.36749 0.001298 -0.001242 0.002243 0.57126 22.46241 10.34798 0.004531 -0.001324 -0.001127 5.97278 16.14475 15.52299 -0.000758 0.009745 0.002175 6.66747 23.01645 11.26257 -0.004917 0.011895 -0.017236 -0.16037 14.91400 14.52467 0.002550 -0.004996 0.009170 2.03554 18.72678 15.61971 -0.015761 0.000488 0.008823 5.73490 6.92491 9.65143 -0.002299 -0.006519 -0.014406 1.78641 16.35334 18.36749 0.001298 -0.001242 0.002243 4.55309 12.04188 19.98665 0.000448 -0.005076 0.009220 7.02734 3.41179 15.52299 -0.000758 0.009745 0.002175 0.89419 2.18104 14.52467 0.002550 -0.004996 0.009170 3.49853 24.77484 19.98665 0.000448 -0.005076 0.009220 ----------------------------------------------------------------------------------- total drift: -0.019966 0.027082 0.028745 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.7985295261 eV energy without entropy= -1371.7985295261 energy(sigma->0) = -1371.79852953 d Force = 0.2934486E-03[ 0.107E-03, 0.480E-03] d Energy = 0.3225963E-03-0.291E-04 d Force = 0.1726162E+02[ 0.173E+02, 0.173E+02] d Ewald = 0.1726162E+02-0.265E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1591839E-02 (-0.1774616E+00) number of electron 1120.0000004 magnetization augmentation part 70.0587531 magnetization free energy = -0.135103005071E+04 energy without entropy= -0.135103005071E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3636679E-02 (-0.3961278E-02) number of electron 1120.0000004 magnetization augmentation part 70.0595029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9445 0.9445 free energy = -0.135103368739E+04 energy without entropy= -0.135103368739E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1979989E-03 (-0.7186844E-04) number of electron 1120.0000004 magnetization augmentation part 70.0590823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 1.0436 1.7414 free energy = -0.135103348939E+04 energy without entropy= -0.135103348939E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4850223E-04 (-0.5801105E-04) number of electron 1120.0000004 magnetization augmentation part 70.0587769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 1.9738 0.9867 0.9867 free energy = -0.135103344089E+04 energy without entropy= -0.135103344089E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1082139E-05 (-0.1103818E-04) number of electron 1120.0000004 magnetization augmentation part 70.0589607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 2.3828 1.0666 1.0666 0.8280 free energy = -0.135103344197E+04 energy without entropy= -0.135103344197E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.6054863E-05 (-0.2440086E-05) number of electron 1120.0000004 magnetization augmentation part 70.0589607 magnetization free energy = -0.135103344803E+04 energy without entropy= -0.135103344803E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3669 2 -42.7045 3 -43.3669 4 -42.7403 5 -42.8713 6 -43.0056 7 -42.6905 8 -42.7045 9 -42.6105 10 -42.7403 11 -42.8713 12 -42.9534 13 -43.0056 14 -42.6905 15 -42.6105 16 -42.9534 17 -98.0429 18 -98.7655 19 -98.7128 20 -98.1540 21 -98.0429 22 -98.5375 23 -98.7792 24 -98.7655 25 -98.7128 26 -98.1540 27 -98.8911 28 -98.5375 29 -98.7792 30 -98.5165 31 -98.8911 32 -98.5165 33 -77.6462 34 -77.8468 35 -77.8823 36 -77.1793 37 -78.8750 38 -77.6462 39 -78.0890 40 -78.4408 41 -78.2539 42 -78.4544 43 -77.6842 44 -78.2909 45 -78.3533 46 -77.4772 47 -78.3785 48 -78.0239 49 -77.9891 50 -77.8468 51 -78.2786 52 -78.3545 53 -77.8823 54 -78.2067 55 -78.5429 56 -78.3182 57 -78.2966 58 -77.8222 59 -77.1793 60 -77.8570 61 -78.1013 62 -78.5341 63 -78.5676 64 -78.8432 65 -78.6242 66 -78.4474 67 -78.4316 68 -78.1709 69 -78.8750 70 -78.7632 71 -79.1579 72 -78.5543 73 -78.6597 74 -78.9036 75 -78.1286 76 -78.0890 77 -78.4408 78 -78.1093 79 -78.2539 80 -78.4544 81 -77.6842 82 -78.4673 83 -78.2909 84 -78.3533 85 -77.4772 86 -78.4105 87 -78.3785 88 -78.0239 89 -77.9891 90 -78.5396 91 -78.2786 92 -78.3545 93 -78.1284 94 -78.2067 95 -78.5429 96 -78.2348 97 -78.3182 98 -78.2966 99 -77.8222 100 -78.3739 101 -77.8570 102 -78.1013 103 -77.8558 104 -78.5341 105 -78.7800 106 -78.4657 107 -78.8362 108 -78.5676 109 -78.8432 110 -78.6242 111 -78.7486 112 -78.4474 113 -78.4316 114 -78.1709 115 -78.9513 116 -78.7632 117 -79.1579 118 -79.1172 119 -78.5543 120 -78.6597 121 -78.9036 122 -78.6610 123 -78.1286 124 -78.6725 125 -78.1093 126 -78.4673 127 -78.4105 128 -78.5396 129 -78.1284 130 -78.2348 131 -78.3739 132 -77.8558 133 -78.7800 134 -78.4657 135 -78.8362 136 -78.7486 137 -78.9513 138 -79.1172 139 -78.6610 140 -78.6725 141 -42.6175 142 -42.2036 143 -41.8448 144 -42.2195 145 -41.8410 146 -42.0708 147 -41.4317 148 -41.5781 149 -42.3711 150 -42.3989 151 -41.7416 152 -41.8619 153 -41.8651 154 -42.1215 155 -41.7948 156 -41.2816 157 -42.6175 158 -42.0030 159 -42.3568 160 -42.2036 161 -42.0461 162 -42.3973 163 -41.6017 164 -42.1128 165 -42.8787 166 -42.0980 167 -42.0774 168 -41.8178 169 -41.6077 170 -42.2460 171 -41.8448 172 -42.5444 173 -42.2195 174 -42.2080 175 -41.4860 176 -42.9888 177 -42.1449 178 -40.9618 179 -41.8410 180 -42.0708 181 -41.4317 182 -41.8187 183 -41.5781 184 -42.3711 185 -42.3989 186 -42.3250 187 -41.7416 188 -41.8619 189 -41.8651 190 -42.2358 191 -42.1215 192 -41.7948 193 -41.2816 194 -42.3643 195 -42.0030 196 -42.3568 197 -42.5779 198 -42.0461 199 -42.3973 200 -42.7267 201 -41.6017 202 -42.1128 203 -42.8787 204 -42.1634 205 -42.0980 206 -42.0774 207 -41.8178 208 -41.9637 209 -41.6077 210 -42.2181 211 -42.2460 212 -42.2684 213 -42.5444 214 -42.2080 215 -41.4860 216 -42.9888 217 -42.1449 218 -40.9618 219 -41.8187 220 -42.3250 221 -42.2358 222 -42.3643 223 -42.5779 224 -42.7267 225 -42.1634 226 -41.9637 227 -42.2181 228 -42.2684 229 -39.1917 230 -38.5518 231 -38.7362 232 -38.6641 233 -38.7923 234 -39.1917 235 -39.0359 236 -38.5518 237 -38.7607 238 -38.7362 239 -38.6641 240 -38.7923 241 -38.7753 242 -39.0359 243 -38.7607 244 -38.7753 245 -96.5306 246 -96.3586 247 -96.9690 248 -96.6848 249 -96.7093 250 -96.5306 251 -97.3818 252 -96.3586 253 -97.2862 254 -96.9690 255 -96.6848 256 -96.7093 257 -96.1446 258 -97.3818 259 -97.2862 260 -96.1446 E-fermi : -3.3579 XC(G=0): -4.1990 alpha+bet : -3.4415 Fermi energy: -3.3579118736 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8971 2.00000 2 -31.8971 2.00000 3 -31.7551 2.00000 4 -31.7551 2.00000 5 -31.5213 2.00000 6 -31.5213 2.00000 7 -31.5070 2.00000 8 -31.5070 2.00000 9 -31.4960 2.00000 10 -31.4960 2.00000 11 -31.4654 2.00000 12 -31.4654 2.00000 13 -31.3858 2.00000 14 -31.3858 2.00000 15 -31.2733 2.00000 16 -31.2733 2.00000 17 -27.2750 2.00000 18 -27.2750 2.00000 19 -27.2021 2.00000 20 -27.2021 2.00000 21 -27.1601 2.00000 22 -27.1601 2.00000 23 -27.0526 2.00000 24 -27.0526 2.00000 25 -26.9426 2.00000 26 -26.9426 2.00000 27 -26.8719 2.00000 28 -26.8719 2.00000 29 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7.64258 13.36870 10.70002 0.005825 -0.009376 -0.014840 6.11699 12.96364 10.58892 -0.012647 0.024968 0.006750 1.66165 11.60691 11.59439 -0.000727 -0.005416 0.009768 1.34517 11.68450 13.12017 0.000847 -0.004357 0.007136 6.99179 7.10512 11.25060 -0.003668 -0.000212 -0.004630 0.79931 18.20064 14.08622 0.007223 -0.007208 0.006863 7.11873 0.45057 20.50549 0.001307 -0.005418 0.001414 7.70453 8.38471 11.85886 -0.007446 -0.013370 -0.010179 0.01409 16.89507 13.65029 0.006263 0.011468 -0.008211 7.59907 1.94613 20.94128 0.011483 0.012804 0.007101 2.60924 7.76068 16.57338 -0.001682 -0.007447 0.034322 5.02989 17.64054 8.83168 0.008989 -0.010446 -0.023739 2.57555 5.55735 19.70247 -0.012485 -0.004469 0.013309 1.66403 8.22844 17.75356 -0.005476 0.017178 0.008763 6.43822 17.30675 8.27398 0.013273 0.007020 -0.005677 1.40276 5.33931 20.67665 -0.020468 -0.005957 -0.010470 8.69714 0.63575 10.70002 0.005825 -0.009376 -0.014840 7.47005 10.66619 13.37642 0.007174 0.022091 0.008103 -0.94170 15.22162 11.25404 0.012572 -0.007452 0.011465 7.17155 0.23068 10.58892 -0.012647 0.024968 0.006750 5.95595 10.87615 13.58477 0.003979 0.000509 -0.003588 -0.11803 14.51229 12.44734 0.002847 -0.017527 0.003171 1.07028 8.47219 11.80136 -0.010831 0.009184 -0.006254 6.72117 16.99489 13.81857 -0.001939 0.009558 -0.002971 0.62472 1.17983 21.18575 -0.011145 -0.000028 0.014412 1.25021 8.32008 13.34163 -0.006882 0.004838 0.007172 6.33962 16.92428 12.29581 0.002222 -0.001253 -0.004599 0.94084 2.58552 20.57624 -0.004959 -0.025005 0.007809 2.17512 8.20769 9.02392 -0.004592 0.007013 -0.006700 2.78018 7.18515 7.98735 -0.013675 -0.004528 0.003942 0.60709 24.33987 11.59439 -0.000727 -0.005416 0.009768 5.78219 14.22136 13.82626 0.001598 0.004053 -0.018877 0.29061 24.41746 13.12017 0.000847 -0.004357 0.007136 6.31054 12.74412 13.72967 -0.015269 0.002902 0.001221 5.04865 19.17721 18.43571 0.012162 0.000793 0.003658 -0.08981 21.53453 19.85756 -0.004085 -0.022270 0.006974 4.76795 20.74569 18.49104 0.006776 0.010102 -0.000607 0.22991 19.90621 19.91594 0.010668 0.002818 -0.031434 5.93723 19.83808 11.25060 -0.003668 -0.000212 -0.004630 1.85387 5.46768 14.08622 0.007223 -0.007208 0.006863 6.06417 13.18352 20.50549 0.001307 -0.005418 0.001414 0.61103 14.95758 17.75112 0.006781 0.005568 0.010837 6.64997 21.11766 11.85886 -0.007446 -0.013370 -0.010179 1.06865 4.16212 13.65029 0.006263 0.011468 -0.008211 6.54451 14.67909 20.94128 0.011483 0.012804 0.007101 -0.19303 14.30994 16.53629 -0.005517 -0.003106 -0.006099 1.55469 20.49363 16.57338 -0.001682 -0.007447 0.034322 6.08445 4.90758 8.83168 0.008989 -0.010446 -0.023739 1.52099 18.29030 19.70247 -0.012485 -0.004469 0.013309 4.80086 10.38824 18.25316 -0.001933 -0.017087 0.003056 0.60947 20.96139 17.75356 -0.005476 0.017178 0.008763 7.49278 4.57379 8.27398 0.013273 0.007020 -0.005677 0.34820 18.07227 20.67665 -0.020468 -0.005957 -0.010470 6.26765 9.90609 18.47365 -0.015984 0.003883 0.002406 6.41549 23.39914 13.37642 0.007174 0.022091 0.008103 0.11286 2.48866 11.25404 0.012572 -0.007452 0.011465 -0.50559 11.60560 15.37106 0.021713 -0.011601 -0.006971 4.90139 23.60911 13.58477 0.003979 0.000509 -0.003588 0.93653 1.77933 12.44734 0.002847 -0.017527 0.003171 0.63915 12.62247 15.01204 0.005476 -0.011525 0.007426 0.01572 21.20515 11.80136 -0.010831 0.009184 -0.006254 7.77572 4.26193 13.81857 -0.001939 0.009558 -0.002971 -0.42984 13.91279 21.18575 -0.011145 -0.000028 0.014412 6.57202 14.57594 16.78659 0.004853 -0.012442 -0.003158 0.19565 21.05304 13.34163 -0.006882 0.004838 0.007172 7.39418 4.19132 12.29581 0.002222 -0.001253 -0.004599 -0.11372 15.31848 20.57624 -0.004959 -0.025005 0.007809 6.20896 13.05976 17.01728 -0.006584 -0.006055 -0.008147 1.12057 20.94064 9.02392 -0.004592 0.007013 -0.006700 5.07215 17.47861 16.89239 0.001606 0.001664 0.001282 1.72562 19.91811 7.98735 -0.013675 -0.004528 0.003942 3.62718 17.97335 17.28188 -0.018930 0.010412 -0.000166 6.83675 1.48841 13.82626 0.001598 0.004053 -0.018877 7.36510 0.01117 13.72967 -0.015269 0.002902 0.001221 6.10321 6.44425 18.43571 0.012162 0.000793 0.003658 0.96475 8.80157 19.85756 -0.004085 -0.022270 0.006974 5.82251 8.01273 18.49104 0.006776 0.010102 -0.000607 1.28446 7.17325 19.91594 0.010668 0.002818 -0.031434 1.66559 2.22462 17.75112 0.006781 0.005568 0.010837 0.86153 1.57699 16.53629 -0.005517 -0.003106 -0.006099 3.74631 23.12119 18.25316 -0.001933 -0.017087 0.003056 5.21310 22.63905 18.47365 -0.015984 0.003883 0.002406 -1.56015 24.33855 15.37106 0.021713 -0.011601 -0.006971 -0.41541 25.35543 15.01204 0.005476 -0.011525 0.007426 7.62658 1.84299 16.78659 0.004853 -0.012442 -0.003158 7.26352 0.32681 17.01728 -0.006584 -0.006055 -0.008147 6.12671 4.74565 16.89239 0.001606 0.001664 0.001282 4.68174 5.24040 17.28188 -0.018930 0.010412 -0.000166 8.88252 7.92691 9.19574 -0.004725 -0.003065 -0.006156 4.74224 9.91182 10.31893 -0.006496 -0.002072 -0.005771 5.81238 6.64750 14.09154 -0.002722 -0.000166 0.004829 1.91429 18.98935 11.19981 -0.001327 0.005891 -0.007825 5.75394 2.55013 18.92120 0.002960 0.001733 -0.000926 7.82796 20.65986 9.19574 -0.004725 -0.003065 -0.006156 -0.80082 17.44701 16.66038 0.002498 -0.000394 -0.007266 3.68768 22.64478 10.31893 -0.006496 -0.002072 -0.005771 2.80438 15.67828 15.33082 -0.005947 0.008619 -0.002686 4.75783 19.38045 14.09154 -0.002722 -0.000166 0.004829 2.96885 6.25640 11.19981 -0.001327 0.005891 -0.007825 4.69938 15.28309 18.92120 0.002960 0.001733 -0.000926 1.82545 12.68816 18.97287 0.000717 -0.001779 0.010463 0.25373 4.71406 16.66038 0.002498 -0.000394 -0.007266 3.85894 2.94533 15.33082 -0.005947 0.008619 -0.002686 0.77089 25.42111 18.97287 0.000717 -0.001779 0.010463 1.62626 9.72834 10.34829 0.004681 -0.001756 -0.001497 7.72197 10.28274 11.26207 -0.004787 0.009899 -0.015238 3.08897 5.99355 15.62041 -0.013372 0.002527 0.009934 4.68004 19.65805 9.65002 -0.003367 -0.008688 -0.016724 2.84161 3.62069 18.36826 -0.000802 -0.001200 0.001533 0.57170 22.46129 10.34829 0.004681 -0.001756 -0.001497 5.97308 16.14475 15.52360 -0.000891 0.011169 -0.000157 6.66741 23.01569 11.26207 -0.004787 0.009899 -0.015238 -0.15982 14.91342 14.52562 0.002006 -0.003150 0.007897 2.03441 18.72650 15.62041 -0.013372 0.002527 0.009934 5.73460 6.92509 9.65002 -0.003367 -0.008688 -0.016724 1.78705 16.35365 18.36826 -0.000802 -0.001200 0.001533 4.55424 12.04227 19.98793 -0.001336 -0.004978 0.008280 7.02764 3.41179 15.52360 -0.000891 0.011169 -0.000157 0.89474 2.18047 14.52562 0.002006 -0.003150 0.007897 3.49968 24.77522 19.98793 -0.001336 -0.004978 0.008280 ----------------------------------------------------------------------------------- total drift: -0.023843 0.022149 0.028995 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8008121072 eV energy without entropy= -1371.8008121072 energy(sigma->0) = -1371.80081211 d Force = 0.2239154E-02[ 0.124E-02, 0.323E-02] d Energy = 0.2282581E-02-0.434E-04 d Force = 0.3594885E+02[ 0.360E+02, 0.359E+02] d Ewald = 0.3594885E+02-0.200E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002283 1 .order -0.002239 -0.003233 -0.001245 (g-gl).g = 0.730E-02 g.g = 0.687E-02 gl.gl = 0.106E-01 g(Force) = 0.687E-02 g(Stress)= 0.000E+00 ortho = 0.741E-03 gamma = 0.68834 trial = 0.43803 opt step = 0.66665 (harmonic = 0.71225) maximal distance =0.01007947 next E = -1371.801143 (d E = -0.00261) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9144564E-03 (-0.4845913E-01) number of electron 1120.0000002 magnetization augmentation part 70.0599177 magnetization free energy = -0.135103435643E+04 energy without entropy= -0.135103435643E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.9927889E-03 (-0.1082147E-02) number of electron 1120.0000002 magnetization augmentation part 70.0602488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9533 0.9533 free energy = -0.135103534922E+04 energy without entropy= -0.135103534922E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5317914E-04 (-0.1928450E-04) number of electron 1120.0000002 magnetization augmentation part 70.0600675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 1.0426 1.7553 free energy = -0.135103529604E+04 energy without entropy= -0.135103529604E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.9661147E-05 (-0.1498545E-04) number of electron 1120.0000002 magnetization augmentation part 70.0599412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 2.0041 0.9958 0.9958 free energy = -0.135103528638E+04 energy without entropy= -0.135103528638E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3150140E-05 (-0.2761607E-05) number of electron 1120.0000002 magnetization augmentation part 70.0599412 magnetization free energy = -0.135103528953E+04 energy without entropy= -0.135103528953E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3691 2 -42.7030 3 -43.3691 4 -42.7371 5 -42.8710 6 -43.0067 7 -42.6896 8 -42.7030 9 -42.6124 10 -42.7371 11 -42.8710 12 -42.9536 13 -43.0067 14 -42.6896 15 -42.6124 16 -42.9536 17 -98.0419 18 -98.7632 19 -98.7111 20 -98.1550 21 -98.0419 22 -98.5351 23 -98.7778 24 -98.7632 25 -98.7111 26 -98.1550 27 -98.8912 28 -98.5351 29 -98.7778 30 -98.5156 31 -98.8912 32 -98.5156 33 -77.6468 34 -77.8482 35 -77.8857 36 -77.1703 37 -78.8756 38 -77.6468 39 -78.0887 40 -78.4395 41 -78.2501 42 -78.4535 43 -77.6840 44 -78.2894 45 -78.3539 46 -77.4808 47 -78.3759 48 -78.0190 49 -77.9889 50 -77.8482 51 -78.2752 52 -78.3524 53 -77.8857 54 -78.2022 55 -78.5425 56 -78.3177 57 -78.2953 58 -77.8237 59 -77.1703 60 -77.8560 61 -78.1004 62 -78.5335 63 -78.5668 64 -78.8422 65 -78.6263 66 -78.4434 67 -78.4306 68 -78.1748 69 -78.8756 70 -78.7631 71 -79.1587 72 -78.5516 73 -78.6592 74 -78.9051 75 -78.1269 76 -78.0887 77 -78.4395 78 -78.1073 79 -78.2501 80 -78.4535 81 -77.6840 82 -78.4675 83 -78.2894 84 -78.3539 85 -77.4808 86 -78.4109 87 -78.3759 88 -78.0190 89 -77.9889 90 -78.5394 91 -78.2752 92 -78.3524 93 -78.1282 94 -78.2022 95 -78.5425 96 -78.2328 97 -78.3177 98 -78.2953 99 -77.8237 100 -78.3742 101 -77.8560 102 -78.1004 103 -77.8566 104 -78.5335 105 -78.7790 106 -78.4653 107 -78.8414 108 -78.5668 109 -78.8422 110 -78.6263 111 -78.7504 112 -78.4434 113 -78.4306 114 -78.1748 115 -78.9529 116 -78.7631 117 -79.1587 118 -79.1148 119 -78.5516 120 -78.6592 121 -78.9051 122 -78.6611 123 -78.1269 124 -78.6731 125 -78.1073 126 -78.4675 127 -78.4109 128 -78.5394 129 -78.1282 130 -78.2328 131 -78.3742 132 -77.8566 133 -78.7790 134 -78.4653 135 -78.8414 136 -78.7504 137 -78.9529 138 -79.1148 139 -78.6611 140 -78.6731 141 -42.6178 142 -42.2039 143 -41.8445 144 -42.2194 145 -41.8447 146 -42.0712 147 -41.4355 148 -41.5721 149 -42.3681 150 -42.4024 151 -41.7370 152 -41.8540 153 -41.8693 154 -42.1154 155 -41.8012 156 -41.2879 157 -42.6178 158 -42.0013 159 -42.3541 160 -42.2039 161 -42.0464 162 -42.3973 163 -41.5988 164 -42.1093 165 -42.8824 166 -42.0969 167 -42.0779 168 -41.8200 169 -41.6063 170 -42.2440 171 -41.8445 172 -42.5443 173 -42.2194 174 -42.2055 175 -41.4848 176 -42.9946 177 -42.1454 178 -40.9631 179 -41.8447 180 -42.0712 181 -41.4355 182 -41.8238 183 -41.5721 184 -42.3681 185 -42.4024 186 -42.3265 187 -41.7370 188 -41.8540 189 -41.8693 190 -42.2374 191 -42.1154 192 -41.8012 193 -41.2879 194 -42.3656 195 -42.0013 196 -42.3541 197 -42.5752 198 -42.0464 199 -42.3973 200 -42.7245 201 -41.5988 202 -42.1093 203 -42.8824 204 -42.1638 205 -42.0969 206 -42.0779 207 -41.8200 208 -41.9666 209 -41.6063 210 -42.2181 211 -42.2440 212 -42.2719 213 -42.5443 214 -42.2055 215 -41.4848 216 -42.9946 217 -42.1454 218 -40.9631 219 -41.8238 220 -42.3265 221 -42.2374 222 -42.3656 223 -42.5752 224 -42.7245 225 -42.1638 226 -41.9666 227 -42.2181 228 -42.2719 229 -39.1888 230 -38.5497 231 -38.7360 232 -38.6630 233 -38.7930 234 -39.1888 235 -39.0356 236 -38.5497 237 -38.7604 238 -38.7360 239 -38.6630 240 -38.7930 241 -38.7757 242 -39.0356 243 -38.7604 244 -38.7757 245 -96.5287 246 -96.3582 247 -96.9680 248 -96.6832 249 -96.7088 250 -96.5287 251 -97.3821 252 -96.3582 253 -97.2860 254 -96.9680 255 -96.6832 256 -96.7088 257 -96.1441 258 -97.3821 259 -97.2860 260 -96.1441 E-fermi : -3.3564 XC(G=0): -4.1980 alpha+bet : -3.4415 Fermi energy: -3.3564087581 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8942 2.00000 2 -31.8942 2.00000 3 -31.7548 2.00000 4 -31.7548 2.00000 5 -31.5218 2.00000 6 -31.5218 2.00000 7 -31.5075 2.00000 8 -31.5075 2.00000 9 -31.4957 2.00000 10 -31.4957 2.00000 11 -31.4652 2.00000 12 -31.4652 2.00000 13 -31.3847 2.00000 14 -31.3847 2.00000 15 -31.2712 2.00000 16 -31.2712 2.00000 17 -27.2752 2.00000 18 -27.2752 2.00000 19 -27.2016 2.00000 20 -27.2015 2.00000 21 -27.1598 2.00000 22 -27.1598 2.00000 23 -27.0510 2.00000 24 -27.0510 2.00000 25 -26.9415 2.00000 26 -26.9415 2.00000 27 -26.8706 2.00000 28 -26.8706 2.00000 29 -26.5082 2.00000 30 -26.5082 2.00000 31 -26.3766 2.00000 32 -26.3766 2.00000 33 -23.7948 2.00000 34 -23.7947 2.00000 35 -23.7851 2.00000 36 -23.7850 2.00000 37 -23.7014 2.00000 38 -23.7008 2.00000 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6.11675 12.96446 10.58869 -0.012915 0.026187 0.004987 1.66194 11.60696 11.59451 -0.000876 -0.006147 0.009397 1.34545 11.68422 13.12019 -0.001296 -0.006946 0.011589 6.99181 7.10450 11.25042 -0.012449 -0.003721 -0.013374 0.79951 18.20056 14.08594 0.010021 -0.005291 0.010495 7.11944 0.45104 20.50612 -0.003769 -0.011736 0.000625 7.70414 8.38438 11.85871 -0.008463 -0.028189 -0.009331 0.01408 16.89496 13.65024 0.008410 0.020617 -0.010136 7.59972 1.94627 20.94128 0.010537 0.018495 0.010255 2.60861 7.75981 16.57495 -0.004782 -0.000704 0.037653 5.02912 17.64111 8.83105 0.025054 -0.027034 -0.032833 2.57580 5.55745 19.70274 -0.009263 -0.008959 0.010084 1.66636 8.23052 17.75702 -0.005905 0.016898 0.007379 6.43756 17.30658 8.27320 0.036314 0.021237 -0.010342 1.40277 5.33952 20.67642 -0.028467 -0.015859 -0.006598 8.69653 0.63717 10.69995 0.007140 -0.007856 -0.015107 7.47010 10.66666 13.37606 0.004820 0.022636 0.011006 -0.94275 15.22268 11.25451 0.020287 -0.014295 0.011158 7.17131 0.23150 10.58869 -0.012915 0.026187 0.004987 5.95602 10.87627 13.58436 0.000507 -0.000629 -0.004282 -0.11896 14.51306 12.44762 0.003575 -0.018599 0.003065 1.07004 8.47229 11.80143 -0.011052 0.008404 -0.007089 6.72122 16.99451 13.81862 -0.000130 0.013407 -0.013014 0.62519 1.17991 21.18601 -0.014757 -0.001900 0.022126 1.24986 8.31970 13.34153 -0.005762 0.007184 0.012159 6.33975 16.92404 12.29561 -0.000437 -0.003569 -0.006685 0.94166 2.58554 20.57626 -0.006673 -0.024025 0.009740 2.17456 8.20750 9.02315 -0.004264 0.007996 -0.007071 2.77774 7.18496 7.98526 -0.015024 -0.003465 0.005825 0.60738 24.33992 11.59451 -0.000876 -0.006147 0.009397 5.78203 14.22117 13.82659 0.001750 0.006107 -0.017806 0.29089 24.41718 13.12019 -0.001296 -0.006946 0.011589 6.31040 12.74391 13.72932 -0.016969 0.006112 -0.000220 5.04922 19.17717 18.43552 0.012782 0.004535 0.005196 -0.09103 21.53389 19.86039 -0.000890 -0.018997 0.008016 4.76850 20.74572 18.49081 0.004655 0.012375 -0.002128 0.23084 19.90572 19.91447 0.009041 0.007040 -0.030433 5.93725 19.83746 11.25042 -0.012449 -0.003721 -0.013374 1.85407 5.46760 14.08594 0.010021 -0.005291 0.010495 6.06488 13.18399 20.50612 -0.003769 -0.011736 0.000625 0.61079 14.95767 17.75123 0.014350 0.012788 0.014655 6.64958 21.11733 11.85871 -0.008463 -0.028189 -0.009331 1.06864 4.16200 13.65024 0.008410 0.020617 -0.010136 6.54516 14.67923 20.94128 0.010537 0.018495 0.010255 -0.19280 14.30998 16.53674 -0.006574 -0.003904 -0.009987 1.55406 20.49277 16.57495 -0.004782 -0.000704 0.037653 6.08368 4.90816 8.83105 0.025054 -0.027034 -0.032833 1.52124 18.29040 19.70274 -0.009263 -0.008959 0.010084 4.80045 10.38776 18.25262 0.000035 -0.017852 0.003207 0.61180 20.96348 17.75702 -0.005905 0.016898 0.007379 7.49212 4.57363 8.27320 0.036314 0.021237 -0.010342 0.34821 18.07247 20.67642 -0.028467 -0.015859 -0.006598 6.26765 9.90632 18.47361 -0.018785 0.004341 0.002677 6.41554 23.39961 13.37606 0.004820 0.022636 0.011006 0.11181 2.48973 11.25451 0.020287 -0.014295 0.011158 -0.50545 11.60509 15.37075 0.025719 -0.011986 -0.008251 4.90146 23.60923 13.58436 0.000507 -0.000629 -0.004282 0.93560 1.78011 12.44762 0.003575 -0.018599 0.003065 0.63947 12.62188 15.01218 0.005416 -0.013188 0.007325 0.01548 21.20524 11.80143 -0.011052 0.008404 -0.007089 7.77578 4.26156 13.81862 -0.000130 0.013407 -0.013014 -0.42937 13.91286 21.18601 -0.014757 -0.001900 0.022126 6.57243 14.57575 16.78659 0.003567 -0.012724 -0.004320 0.19530 21.05266 13.34153 -0.005762 0.007184 0.012159 7.39431 4.19109 12.29561 -0.000437 -0.003569 -0.006685 -0.11289 15.31850 20.57626 -0.006673 -0.024025 0.009740 6.20920 13.05963 17.01770 -0.012511 -0.014005 -0.014099 1.12001 20.94046 9.02315 -0.004264 0.007996 -0.007071 5.07227 17.47853 16.89245 0.002554 0.001413 0.002420 1.72318 19.91792 7.98526 -0.015024 -0.003465 0.005825 3.62760 17.97284 17.28215 -0.030607 0.012652 -0.002877 6.83659 1.48821 13.82659 0.001750 0.006107 -0.017806 7.36496 0.01096 13.72932 -0.016969 0.006112 -0.000220 6.10378 6.44422 18.43552 0.012782 0.004535 0.005196 0.96352 8.80093 19.86039 -0.000890 -0.018997 0.008016 5.82305 8.01277 18.49081 0.004655 0.012375 -0.002128 1.28539 7.17277 19.91447 0.009041 0.007040 -0.030433 1.66535 2.22471 17.75123 0.014350 0.012788 0.014655 0.86176 1.57702 16.53674 -0.006574 -0.003904 -0.009987 3.74589 23.12072 18.25262 0.000035 -0.017852 0.003207 5.21309 22.63927 18.47361 -0.018785 0.004341 0.002677 -1.56001 24.33804 15.37075 0.025719 -0.011986 -0.008251 -0.41509 25.35483 15.01218 0.005416 -0.013188 0.007325 7.62699 1.84279 16.78659 0.003567 -0.012724 -0.004320 7.26376 0.32668 17.01770 -0.012511 -0.014005 -0.014099 6.12683 4.74558 16.89245 0.002554 0.001413 0.002420 4.68216 5.23988 17.28215 -0.030607 0.012652 -0.002877 8.88189 7.92663 9.19572 -0.003726 -0.001926 -0.006730 4.74217 9.91193 10.31877 -0.006775 -0.001564 -0.006730 5.81207 6.64736 14.09183 -0.002615 0.000165 0.004185 1.91415 18.98979 11.19921 -0.001801 0.006417 -0.008446 5.75400 2.54996 18.92126 0.003460 0.001558 -0.000883 7.82733 20.65958 9.19572 -0.003726 -0.001926 -0.006730 -0.80078 17.44697 16.66033 0.002585 -0.000375 -0.006965 3.68761 22.64489 10.31877 -0.006775 -0.001564 -0.006730 2.80428 15.67835 15.33083 -0.005584 0.008698 -0.002826 4.75751 19.38032 14.09183 -0.002615 0.000165 0.004185 2.96870 6.25684 11.19921 -0.001801 0.006417 -0.008446 4.69944 15.28292 18.92126 0.003460 0.001558 -0.000883 1.82586 12.68794 18.97273 0.000781 -0.001690 0.010700 0.25378 4.71402 16.66033 0.002585 -0.000375 -0.006965 3.85884 2.94540 15.33083 -0.005584 0.008698 -0.002826 0.77130 25.42090 18.97273 0.000781 -0.001690 0.010700 1.62649 9.72775 10.34845 0.004694 -0.000748 -0.001857 7.72193 10.28235 11.26180 -0.004775 0.008659 -0.013790 3.08839 5.99341 15.62077 -0.011894 0.002738 0.010386 4.67989 19.65814 9.64929 -0.003894 -0.009797 -0.017116 2.84195 3.62085 18.36866 -0.001396 -0.001156 0.002323 0.57193 22.46071 10.34845 0.004694 -0.000748 -0.001857 5.97323 16.14474 15.52392 -0.000854 0.011470 -0.001254 6.66738 23.01530 11.26180 -0.004775 0.008659 -0.013790 -0.15953 14.91312 14.52612 0.002124 -0.001802 0.006635 2.03383 18.72636 15.62077 -0.011894 0.002738 0.010386 5.73445 6.92519 9.64929 -0.003894 -0.009797 -0.017116 1.78739 16.35381 18.36866 -0.001396 -0.001156 0.002323 4.55484 12.04247 19.98860 -0.001379 -0.004332 0.007569 7.02779 3.41179 15.52392 -0.000854 0.011470 -0.001254 0.89503 2.18017 14.52612 0.002124 -0.001802 0.006635 3.50028 24.77543 19.98860 -0.001379 -0.004332 0.007569 ----------------------------------------------------------------------------------- total drift: -0.028135 0.022686 0.028919 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8012409010 eV energy without entropy= -1371.8012409010 energy(sigma->0) = -1371.80124090 d Force = 0.4097414E-03[ 0.170E-03, 0.650E-03] d Energy = 0.4287938E-03-0.191E-04 d Force = 0.1878361E+02[ 0.188E+02, 0.188E+02] d Ewald = 0.1878361E+02-0.153E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2456764E-02 (-0.1386169E+00) number of electron 1120.0000000 magnetization augmentation part 70.0633266 magnetization free energy = -0.135103774314E+04 energy without entropy= -0.135103774314E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2828687E-02 (-0.3070617E-02) number of electron 1120.0000000 magnetization augmentation part 70.0628745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9323 0.9323 free energy = -0.135104057183E+04 energy without entropy= -0.135104057183E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1505396E-03 (-0.5681981E-04) number of electron 1120.0000000 magnetization augmentation part 70.0630370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 1.0355 1.8297 free energy = -0.135104042129E+04 energy without entropy= -0.135104042129E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4010506E-04 (-0.4646145E-04) number of electron 1120.0000000 magnetization augmentation part 70.0633455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 2.0785 0.9511 0.9511 free energy = -0.135104038118E+04 energy without entropy= -0.135104038118E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4493049E-06 (-0.8694081E-05) number of electron 1120.0000000 magnetization augmentation part 70.0633455 magnetization free energy = -0.135104038163E+04 energy without entropy= -0.135104038163E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3695 2 -42.7002 3 -43.3695 4 -42.7342 5 -42.8689 6 -43.0090 7 -42.6861 8 -42.7002 9 -42.6145 10 -42.7342 11 -42.8689 12 -42.9534 13 -43.0090 14 -42.6861 15 -42.6145 16 -42.9534 17 -98.0404 18 -98.7588 19 -98.7088 20 -98.1542 21 -98.0404 22 -98.5303 23 -98.7734 24 -98.7588 25 -98.7088 26 -98.1542 27 -98.8912 28 -98.5303 29 -98.7734 30 -98.5141 31 -98.8912 32 -98.5141 33 -77.6448 34 -77.8432 35 -77.8762 36 -77.1821 37 -78.8755 38 -77.6448 39 -78.0828 40 -78.4387 41 -78.2466 42 -78.4509 43 -77.6795 44 -78.2863 45 -78.3525 46 -77.4830 47 -78.3720 48 -78.0184 49 -77.9915 50 -77.8432 51 -78.2728 52 -78.3485 53 -77.8762 54 -78.2000 55 -78.5359 56 -78.3129 57 -78.2932 58 -77.8238 59 -77.1821 60 -77.8492 61 -78.0960 62 -78.5313 63 -78.5658 64 -78.8401 65 -78.6283 66 -78.4385 67 -78.4295 68 -78.1770 69 -78.8755 70 -78.7626 71 -79.1589 72 -78.5483 73 -78.6563 74 -78.9062 75 -78.1254 76 -78.0828 77 -78.4387 78 -78.1066 79 -78.2466 80 -78.4509 81 -77.6795 82 -78.4686 83 -78.2863 84 -78.3525 85 -77.4830 86 -78.4085 87 -78.3720 88 -78.0184 89 -77.9915 90 -78.5386 91 -78.2728 92 -78.3485 93 -78.1234 94 -78.2000 95 -78.5359 96 -78.2321 97 -78.3129 98 -78.2932 99 -77.8238 100 -78.3764 101 -77.8492 102 -78.0960 103 -77.8575 104 -78.5313 105 -78.7765 106 -78.4651 107 -78.8497 108 -78.5658 109 -78.8401 110 -78.6283 111 -78.7501 112 -78.4385 113 -78.4295 114 -78.1770 115 -78.9576 116 -78.7626 117 -79.1589 118 -79.1125 119 -78.5483 120 -78.6563 121 -78.9062 122 -78.6601 123 -78.1254 124 -78.6717 125 -78.1066 126 -78.4686 127 -78.4085 128 -78.5386 129 -78.1234 130 -78.2321 131 -78.3764 132 -77.8575 133 -78.7765 134 -78.4651 135 -78.8497 136 -78.7501 137 -78.9576 138 -79.1125 139 -78.6601 140 -78.6717 141 -42.6186 142 -42.2062 143 -41.8424 144 -42.2132 145 -41.8435 146 -42.0668 147 -41.4388 148 -41.5717 149 -42.3706 150 -42.4033 151 -41.7354 152 -41.8593 153 -41.8741 154 -42.1054 155 -41.7952 156 -41.2855 157 -42.6186 158 -42.0024 159 -42.3539 160 -42.2062 161 -42.0465 162 -42.3908 163 -41.5936 164 -42.1093 165 -42.8773 166 -42.0936 167 -42.0716 168 -41.8242 169 -41.6028 170 -42.2462 171 -41.8424 172 -42.5435 173 -42.2132 174 -42.2055 175 -41.4853 176 -43.0037 177 -42.1430 178 -40.9667 179 -41.8435 180 -42.0668 181 -41.4388 182 -41.8245 183 -41.5717 184 -42.3706 185 -42.4033 186 -42.3269 187 -41.7354 188 -41.8593 189 -41.8741 190 -42.2412 191 -42.1054 192 -41.7952 193 -41.2855 194 -42.3727 195 -42.0024 196 -42.3539 197 -42.5783 198 -42.0465 199 -42.3908 200 -42.7238 201 -41.5936 202 -42.1093 203 -42.8773 204 -42.1664 205 -42.0936 206 -42.0716 207 -41.8242 208 -41.9605 209 -41.6028 210 -42.2187 211 -42.2462 212 -42.2672 213 -42.5435 214 -42.2055 215 -41.4853 216 -43.0037 217 -42.1430 218 -40.9667 219 -41.8245 220 -42.3269 221 -42.2412 222 -42.3727 223 -42.5783 224 -42.7238 225 -42.1664 226 -41.9605 227 -42.2187 228 -42.2672 229 -39.1858 230 -38.5487 231 -38.7339 232 -38.6613 233 -38.7927 234 -39.1858 235 -39.0344 236 -38.5487 237 -38.7587 238 -38.7339 239 -38.6613 240 -38.7927 241 -38.7758 242 -39.0344 243 -38.7587 244 -38.7758 245 -96.5277 246 -96.3553 247 -96.9663 248 -96.6802 249 -96.7077 250 -96.5277 251 -97.3793 252 -96.3553 253 -97.2842 254 -96.9663 255 -96.6802 256 -96.7077 257 -96.1439 258 -97.3793 259 -97.2842 260 -96.1439 E-fermi : -3.4718 XC(G=0): -4.1945 alpha+bet : -3.4415 Fermi energy: -3.4717524915 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8913 2.00000 2 -31.8913 2.00000 3 -31.7536 2.00000 4 -31.7536 2.00000 5 -31.5216 2.00000 6 -31.5216 2.00000 7 -31.5075 2.00000 8 -31.5075 2.00000 9 -31.4940 2.00000 10 -31.4940 2.00000 11 -31.4631 2.00000 12 -31.4631 2.00000 13 -31.3829 2.00000 14 -31.3829 2.00000 15 -31.2702 2.00000 16 -31.2702 2.00000 17 -27.2756 2.00000 18 -27.2756 2.00000 19 -27.1997 2.00000 20 -27.1997 2.00000 21 -27.1592 2.00000 22 -27.1592 2.00000 23 -27.0517 2.00000 24 -27.0517 2.00000 25 -26.9407 2.00000 26 -26.9407 2.00000 27 -26.8695 2.00000 28 -26.8695 2.00000 29 -26.5127 2.00000 30 -26.5127 2.00000 31 -26.3767 2.00000 32 -26.3767 2.00000 33 -23.7942 2.00000 34 -23.7941 2.00000 35 -23.7846 2.00000 36 -23.7845 2.00000 37 -23.7045 2.00000 38 -23.7039 2.00000 39 -23.6447 2.00000 40 -23.6447 2.00000 41 -23.6300 2.00000 42 -23.6292 2.00000 43 -23.5166 2.00000 44 -23.5153 2.00000 45 -23.5024 2.00000 46 -23.5020 2.00000 47 -23.4921 2.00000 48 -23.4918 2.00000 49 -23.4356 2.00000 50 -23.4349 2.00000 51 -23.4234 2.00000 52 -23.4228 2.00000 53 -23.3790 2.00000 54 -23.3787 2.00000 55 -23.3215 2.00000 56 -23.3211 2.00000 57 -23.2797 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-0.004289 -0.002953 0.034127 5.02824 17.64165 8.82955 0.012532 -0.005170 -0.022795 2.57607 5.55749 19.70333 0.000119 -0.017073 0.000985 1.67003 8.23415 17.76272 -0.005542 0.016082 0.004245 6.43702 17.30663 8.27178 0.015133 0.015522 -0.003517 1.40238 5.33962 20.67596 -0.023998 -0.012537 -0.006286 8.69565 0.63934 10.69961 0.011330 -0.007996 -0.012994 7.47026 10.66775 13.37563 0.008554 0.018942 0.006374 -0.94415 15.22420 11.25543 0.019102 -0.014935 0.006382 7.17073 0.23322 10.58840 -0.020818 0.018386 0.010025 5.95613 10.87645 13.58363 -0.000727 -0.002628 -0.004258 -0.12041 14.51404 12.44813 0.003642 -0.019000 -0.016321 1.06948 8.47257 11.80145 -0.011880 0.003746 -0.004336 6.72131 16.99411 13.81850 -0.002159 0.008841 -0.006143 0.62573 1.17999 21.18676 -0.004106 0.008958 0.001910 1.24920 8.31920 13.34154 -0.008198 0.004504 0.010090 6.33996 16.92362 12.29519 0.002478 -0.000864 0.001054 0.94291 2.58522 20.57645 -0.008718 -0.010815 0.010932 2.17360 8.20731 9.02179 -0.004679 0.000208 -0.010565 2.77358 7.18460 7.98198 -0.005305 -0.003820 -0.002806 0.60783 24.33991 11.59484 0.000740 -0.002668 0.008927 5.78181 14.22093 13.82686 0.002690 0.010296 -0.014754 0.29132 24.41662 13.12040 0.005237 0.001828 0.003687 6.30993 12.74367 13.72875 -0.009738 0.002087 0.005184 5.05033 19.17719 18.43528 0.011167 0.003349 0.003823 -0.09302 21.53258 19.86507 0.004047 -0.012979 0.010031 4.76944 20.74596 18.49040 0.009906 0.005326 0.000071 0.23247 19.90504 19.91164 0.010097 0.008885 -0.024646 5.93709 19.83640 11.24993 -0.012385 -0.003037 -0.012005 1.85453 5.46739 14.08564 0.004849 -0.007553 0.006006 6.06599 13.18458 20.50715 -0.007249 -0.016470 0.000314 0.61060 14.95800 17.75162 0.016962 0.013201 0.015647 6.64882 21.11638 11.85833 -0.007520 -0.025537 -0.008681 1.06874 4.16211 13.65001 0.006828 0.008629 -0.007013 6.54636 14.67972 20.94143 0.011270 0.018297 0.010050 -0.19253 14.30997 16.53732 -0.007813 -0.004089 -0.016498 1.55297 20.49136 16.57803 -0.004289 -0.002953 0.034127 6.08280 4.90869 8.82955 0.012532 -0.005170 -0.022795 1.52151 18.29044 19.70333 0.000119 -0.017073 0.000985 4.79978 10.38673 18.25179 0.003599 -0.019872 0.001820 0.61547 20.96710 17.76272 -0.005542 0.016082 0.004245 7.49158 4.57367 8.27178 0.015133 0.015522 -0.003517 0.34782 18.07257 20.67596 -0.023998 -0.012537 -0.006286 6.26737 9.90675 18.47359 -0.013572 0.006204 0.008685 6.41570 23.40070 13.37563 0.008554 0.018942 0.006374 0.11041 2.49125 11.25543 0.019102 -0.014935 0.006382 -0.50484 11.60408 15.37013 0.011144 -0.011955 -0.003021 4.90157 23.60940 13.58363 -0.000727 -0.002628 -0.004258 0.93415 1.78109 12.44813 0.003642 -0.019000 -0.016321 0.64008 12.62072 15.01253 0.006404 -0.006801 0.007358 0.01492 21.20552 11.80145 -0.011880 0.003746 -0.004336 7.77587 4.26116 13.81850 -0.002159 0.008841 -0.006143 -0.42883 13.91295 21.18676 -0.004106 0.008958 0.001910 6.57314 14.57525 16.78654 0.001839 -0.002287 -0.011877 0.19465 21.05215 13.34154 -0.008198 0.004504 0.010090 7.39452 4.19066 12.29519 0.002478 -0.000864 0.001054 -0.11165 15.31817 20.57645 -0.008718 -0.010815 0.010932 6.20940 13.05922 17.01817 -0.004240 -0.000113 -0.008125 1.11904 20.94027 9.02179 -0.004679 0.000208 -0.010565 5.07251 17.47843 16.89258 0.009064 -0.002911 -0.004483 1.71902 19.91756 7.98198 -0.005305 -0.003820 -0.002806 3.62783 17.97219 17.28255 -0.017310 0.011409 0.003880 6.83637 1.48798 13.82686 0.002690 0.010296 -0.014754 7.36449 0.01071 13.72875 -0.009738 0.002087 0.005184 6.10489 6.44423 18.43528 0.011167 0.003349 0.003823 0.96153 8.79963 19.86507 0.004047 -0.012979 0.010031 5.82400 8.01301 18.49040 0.009906 0.005326 0.000071 1.28703 7.17209 19.91164 0.010097 0.008885 -0.024646 1.66516 2.22505 17.75162 0.016962 0.013201 0.015647 0.86203 1.57702 16.53732 -0.007813 -0.004089 -0.016498 3.74522 23.11969 18.25179 0.003599 -0.019872 0.001820 5.21281 22.63971 18.47359 -0.013572 0.006204 0.008685 -1.55939 24.33704 15.37013 0.011144 -0.011955 -0.003021 -0.41448 25.35367 15.01253 0.006404 -0.006801 0.007358 7.62769 1.84230 16.78654 0.001839 -0.002287 -0.011877 7.26396 0.32626 17.01817 -0.004240 -0.000113 -0.008125 6.12707 4.74547 16.89258 0.009064 -0.002911 -0.004483 4.68239 5.23924 17.28255 -0.017310 0.011409 0.003880 8.88083 7.92615 9.19559 -0.002955 0.000869 -0.006099 4.74196 9.91208 10.31841 -0.004841 -0.002705 -0.004886 5.81151 6.64715 14.09237 -0.001782 0.001136 0.003389 1.91388 18.99060 11.19812 -0.002473 0.006836 -0.008973 5.75416 2.54971 18.92134 0.003859 0.001721 -0.000375 7.82627 20.65910 9.19559 -0.002955 0.000869 -0.006099 -0.80068 17.44690 16.66014 0.002034 -0.000933 -0.006758 3.68740 22.64504 10.31841 -0.004841 -0.002705 -0.004886 2.80403 15.67860 15.33081 -0.003950 0.007463 -0.002591 4.75695 19.38010 14.09237 -0.001782 0.001136 0.003389 2.96844 6.25764 11.19812 -0.002473 0.006836 -0.008973 4.69960 15.28266 18.92134 0.003859 0.001721 -0.000375 1.82652 12.68757 18.97267 0.000233 -0.000901 0.011722 0.25388 4.71394 16.66014 0.002034 -0.000933 -0.006758 3.85859 2.94564 15.33081 -0.003950 0.007463 -0.002591 0.77197 25.42052 18.97267 0.000233 -0.000901 0.011722 1.62693 9.72680 10.34868 0.004276 -0.000693 -0.002603 7.72181 10.28184 11.26117 -0.004925 0.008346 -0.014153 3.08726 5.99322 15.62151 -0.010192 0.001341 0.010113 4.67958 19.65815 9.64785 -0.003041 -0.008596 -0.015732 2.84247 3.62110 18.36934 -0.002378 -0.001702 0.001787 0.57238 22.45975 10.34868 0.004276 -0.000693 -0.002603 5.97347 16.14491 15.52442 -0.001106 0.011304 -0.002137 6.66725 23.01479 11.26117 -0.004925 0.008346 -0.014153 -0.15903 14.91261 14.52702 0.002098 -0.001285 0.003561 2.03270 18.72617 15.62151 -0.010192 0.001341 0.010113 5.73414 6.92520 9.64785 -0.003041 -0.008596 -0.015732 1.78792 16.35405 18.36934 -0.002378 -0.001702 0.001787 4.55578 12.04273 19.98979 -0.001738 -0.004187 0.005838 7.02803 3.41196 15.52442 -0.001106 0.011304 -0.002137 0.89553 2.17966 14.52702 0.002098 -0.001285 0.003561 3.50122 24.77569 19.98979 -0.001738 -0.004187 0.005838 ----------------------------------------------------------------------------------- total drift: -0.025580 0.010044 0.033892 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8035609998 eV energy without entropy= -1371.8035609997 energy(sigma->0) = -1371.80356100 d Force = 0.2344263E-02[ 0.169E-02, 0.300E-02] d Energy = 0.2320099E-02 0.242E-04 d Force = 0.3154790E+02[ 0.316E+02, 0.315E+02] d Ewald = 0.3154790E+02 0.865E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002320 1 .order -0.002344 -0.003001 -0.001688 (g-gl).g = 0.832E-02 g.g = 0.893E-02 gl.gl = 0.687E-02 g(Force) = 0.893E-02 g(Stress)= 0.000E+00 ortho = 0.743E-03 gamma = 1.21146 trial = 0.30533 opt step = 0.69780 (harmonic = 0.69780) maximal distance =0.01302984 next E = -1371.804670 (d E = -0.00343) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1835927E-03 (-0.2289954E+00) number of electron 1119.9999996 magnetization augmentation part 70.0673260 magnetization free energy = -0.135104056478E+04 energy without entropy= -0.135104056478E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4687480E-02 (-0.5090130E-02) number of electron 1119.9999996 magnetization augmentation part 70.0667801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9361 0.9361 free energy = -0.135104525226E+04 energy without entropy= -0.135104525226E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2492481E-03 (-0.9536141E-04) number of electron 1119.9999996 magnetization augmentation part 70.0669428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 1.0313 1.8427 free energy = -0.135104500301E+04 energy without entropy= -0.135104500301E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.7199956E-04 (-0.7827303E-04) number of electron 1119.9999996 magnetization augmentation part 70.0673142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 2.0835 0.9426 0.9426 free energy = -0.135104493101E+04 energy without entropy= -0.135104493101E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.8400530E-06 (-0.1476371E-04) number of electron 1119.9999996 magnetization augmentation part 70.0672442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 2.4092 1.0379 1.0379 0.8251 free energy = -0.135104493017E+04 energy without entropy= -0.135104493017E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.5355425E-05 (-0.4475151E-05) number of electron 1119.9999996 magnetization augmentation part 70.0672442 magnetization free energy = -0.135104493552E+04 energy without entropy= -0.135104493552E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3693 2 -42.6958 3 -43.3693 4 -42.7302 5 -42.8657 6 -43.0123 7 -42.6807 8 -42.6958 9 -42.6171 10 -42.7302 11 -42.8657 12 -42.9529 13 -43.0123 14 -42.6807 15 -42.6171 16 -42.9529 17 -98.0387 18 -98.7530 19 -98.7057 20 -98.1533 21 -98.0387 22 -98.5237 23 -98.7669 24 -98.7530 25 -98.7057 26 -98.1533 27 -98.8912 28 -98.5237 29 -98.7669 30 -98.5118 31 -98.8912 32 -98.5118 33 -77.6422 34 -77.8361 35 -77.8661 36 -77.1961 37 -78.8755 38 -77.6422 39 -78.0741 40 -78.4376 41 -78.2419 42 -78.4478 43 -77.6743 44 -78.2808 45 -78.3492 46 -77.4854 47 -78.3662 48 -78.0183 49 -77.9944 50 -77.8361 51 -78.2695 52 -78.3421 53 -77.8661 54 -78.1965 55 -78.5256 56 -78.3074 57 -78.2892 58 -77.8223 59 -77.1961 60 -77.8403 61 -78.0898 62 -78.5277 63 -78.5638 64 -78.8366 65 -78.6317 66 -78.4325 67 -78.4278 68 -78.1801 69 -78.8755 70 -78.7606 71 -79.1575 72 -78.5438 73 -78.6516 74 -78.9077 75 -78.1242 76 -78.0741 77 -78.4376 78 -78.1048 79 -78.2419 80 -78.4478 81 -77.6743 82 -78.4695 83 -78.2808 84 -78.3492 85 -77.4854 86 -78.4060 87 -78.3662 88 -78.0183 89 -77.9944 90 -78.5368 91 -78.2695 92 -78.3421 93 -78.1159 94 -78.1965 95 -78.5256 96 -78.2312 97 -78.3074 98 -78.2892 99 -77.8223 100 -78.3791 101 -77.8403 102 -78.0898 103 -77.8588 104 -78.5277 105 -78.7726 106 -78.4645 107 -78.8601 108 -78.5638 109 -78.8366 110 -78.6317 111 -78.7491 112 -78.4325 113 -78.4278 114 -78.1801 115 -78.9634 116 -78.7606 117 -79.1575 118 -79.1097 119 -78.5438 120 -78.6516 121 -78.9077 122 -78.6582 123 -78.1242 124 -78.6697 125 -78.1048 126 -78.4695 127 -78.4060 128 -78.5368 129 -78.1159 130 -78.2312 131 -78.3791 132 -77.8588 133 -78.7726 134 -78.4645 135 -78.8601 136 -78.7491 137 -78.9634 138 -79.1097 139 -78.6582 140 -78.6697 141 -42.6191 142 -42.2089 143 -41.8391 144 -42.2045 145 -41.8413 146 -42.0603 147 -41.4430 148 -41.5705 149 -42.3733 150 -42.4042 151 -41.7324 152 -41.8659 153 -41.8801 154 -42.0913 155 -41.7869 156 -41.2821 157 -42.6191 158 -42.0032 159 -42.3529 160 -42.2089 161 -42.0461 162 -42.3816 163 -41.5867 164 -42.1082 165 -42.8704 166 -42.0890 167 -42.0623 168 -41.8291 169 -41.5984 170 -42.2491 171 -41.8391 172 -42.5414 173 -42.2045 174 -42.2045 175 -41.4860 176 -43.0142 177 -42.1402 178 -40.9716 179 -41.8413 180 -42.0603 181 -41.4430 182 -41.8248 183 -41.5705 184 -42.3733 185 -42.4042 186 -42.3269 187 -41.7324 188 -41.8659 189 -41.8801 190 -42.2466 191 -42.0913 192 -41.7869 193 -41.2821 194 -42.3824 195 -42.0032 196 -42.3529 197 -42.5821 198 -42.0461 199 -42.3816 200 -42.7228 201 -41.5867 202 -42.1082 203 -42.8704 204 -42.1691 205 -42.0890 206 -42.0623 207 -41.8291 208 -41.9525 209 -41.5984 210 -42.2190 211 -42.2491 212 -42.2604 213 -42.5414 214 -42.2045 215 -41.4860 216 -43.0142 217 -42.1402 218 -40.9716 219 -41.8248 220 -42.3269 221 -42.2466 222 -42.3824 223 -42.5821 224 -42.7228 225 -42.1691 226 -41.9525 227 -42.2190 228 -42.2604 229 -39.1817 230 -38.5475 231 -38.7301 232 -38.6585 233 -38.7919 234 -39.1817 235 -39.0321 236 -38.5475 237 -38.7556 238 -38.7301 239 -38.6585 240 -38.7919 241 -38.7758 242 -39.0321 243 -38.7556 244 -38.7758 245 -96.5261 246 -96.3514 247 -96.9632 248 -96.6763 249 -96.7058 250 -96.5261 251 -97.3750 252 -96.3514 253 -97.2811 254 -96.9632 255 -96.6763 256 -96.7058 257 -96.1436 258 -97.3750 259 -97.2811 260 -96.1436 E-fermi : -3.4681 XC(G=0): -4.1956 alpha+bet : -3.4415 Fermi energy: -3.4681349468 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8872 2.00000 2 -31.8872 2.00000 3 -31.7514 2.00000 4 -31.7514 2.00000 5 -31.5209 2.00000 6 -31.5209 2.00000 7 -31.5074 2.00000 8 -31.5074 2.00000 9 -31.4909 2.00000 10 -31.4909 2.00000 11 -31.4592 2.00000 12 -31.4592 2.00000 13 -31.3800 2.00000 14 -31.3800 2.00000 15 -31.2690 2.00000 16 -31.2690 2.00000 17 -27.2760 2.00000 18 -27.2760 2.00000 19 -27.1963 2.00000 20 -27.1963 2.00000 21 -27.1580 2.00000 22 -27.1580 2.00000 23 -27.0521 2.00000 24 -27.0521 2.00000 25 -26.9393 2.00000 26 -26.9393 2.00000 27 -26.8675 2.00000 28 -26.8675 2.00000 29 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10.69917 0.016582 -0.008112 -0.010231 6.11543 12.96838 10.58802 -0.031079 0.008514 0.016310 1.66297 11.60695 11.59527 0.002899 0.001845 0.008631 1.34644 11.68295 13.12066 0.013804 0.012775 -0.006623 6.99145 7.10208 11.24929 -0.012105 -0.002317 -0.010000 0.80057 18.20007 14.08526 -0.001609 -0.010541 0.000264 7.12196 0.45238 20.50847 -0.011432 -0.022331 -0.000219 7.70239 8.38220 11.85784 -0.006462 -0.022498 -0.007858 0.01432 16.89521 13.64972 0.004865 -0.006958 -0.003030 7.60247 1.94741 20.94161 0.012886 0.017126 0.009316 2.60612 7.75660 16.58199 -0.003703 -0.005057 0.030196 5.02710 17.64234 8.82763 -0.003475 0.022776 -0.010085 2.57641 5.55753 19.70409 0.012278 -0.027471 -0.010649 1.67475 8.23880 17.77005 -0.003231 0.015729 -0.002029 6.43633 17.30669 8.26996 -0.012205 0.008086 0.005266 1.40187 5.33975 20.67536 -0.017763 -0.008199 -0.005907 8.69453 0.64214 10.69917 0.016582 -0.008112 -0.010231 7.47047 10.66915 13.37509 0.014061 0.014190 -0.000159 -0.94595 15.22615 11.25662 0.018145 -0.016716 0.000354 7.16999 0.23542 10.58802 -0.031079 0.008514 0.016310 5.95627 10.87668 13.58269 -0.002641 -0.005319 -0.004631 -0.12226 14.51531 12.44877 0.003619 -0.019591 -0.040341 1.06876 8.47292 11.80147 -0.012902 -0.002697 -0.000437 6.72143 16.99359 13.81836 -0.004723 0.002947 0.002573 0.62643 1.18011 21.18772 0.009887 0.022970 -0.024149 1.24837 8.31855 13.34155 -0.011509 0.000719 0.007353 6.34023 16.92307 12.29465 0.006095 0.002308 0.010920 0.94450 2.58480 20.57669 -0.011010 0.006015 0.012445 2.17236 8.20707 9.02004 -0.005541 -0.010559 -0.015275 2.76823 7.18414 7.97775 0.006006 -0.004341 -0.013105 0.60842 24.33990 11.59527 0.002899 0.001845 0.008631 5.78152 14.22063 13.82721 0.003886 0.015488 -0.010938 0.29188 24.41591 13.12066 0.013804 0.012775 -0.006623 6.30932 12.74335 13.72802 -0.000304 -0.003195 0.012151 5.05177 19.17721 18.43497 0.009135 0.001450 0.001659 -0.09558 21.53090 19.87110 0.008302 -0.012085 0.009742 4.77066 20.74627 18.48987 0.016823 -0.003764 0.002564 0.23458 19.90417 19.90800 0.011632 0.010599 -0.017486 5.93689 19.83503 11.24929 -0.012105 -0.002317 -0.010000 1.85512 5.46712 14.08526 -0.001609 -0.010541 0.000264 6.06740 13.18534 20.50847 -0.011432 -0.022331 -0.000219 0.61036 14.95843 17.75213 0.020460 0.013727 0.016956 6.64783 21.11515 11.85784 -0.006462 -0.022498 -0.007858 1.06888 4.16226 13.64972 0.004865 -0.006958 -0.003030 6.54791 14.68036 20.94161 0.012886 0.017126 0.009316 -0.19218 14.30997 16.53807 -0.009208 -0.004400 -0.025069 1.55156 20.48956 16.58199 -0.003703 -0.005057 0.030196 6.08166 4.90938 8.82763 -0.003475 0.022776 -0.010085 1.52185 18.29049 19.70409 0.012278 -0.027471 -0.010649 4.79892 10.38541 18.25072 0.008082 -0.022408 0.000318 0.62019 20.97175 17.77005 -0.003231 0.015729 -0.002029 7.49089 4.57373 8.26996 -0.012205 0.008086 0.005266 0.34731 18.07270 20.67536 -0.017763 -0.008199 -0.005907 6.26700 9.90731 18.47356 -0.006659 0.008618 0.016510 6.41591 23.40211 13.37509 0.014061 0.014190 -0.000159 0.10861 2.49320 11.25662 0.018145 -0.016716 0.000354 -0.50405 11.60279 15.36933 -0.007338 -0.012137 0.003450 4.90171 23.60963 13.58269 -0.002641 -0.005319 -0.004631 0.93229 1.78235 12.44877 0.003619 -0.019591 -0.040341 0.64086 12.61922 15.01297 0.007736 0.000963 0.007297 0.01420 21.20588 11.80147 -0.012902 -0.002697 -0.000437 7.77599 4.26064 13.81836 -0.004723 0.002947 0.002573 -0.42813 13.91306 21.18772 0.009887 0.022970 -0.024149 6.57404 14.57462 16.78647 -0.000518 0.011544 -0.021909 0.19381 21.05151 13.34155 -0.011509 0.000719 0.007353 7.39479 4.19011 12.29465 0.006095 0.002308 0.010920 -0.11005 15.31776 20.57669 -0.011010 0.006015 0.012445 6.20967 13.05869 17.01878 0.006526 0.017789 -0.000540 1.11780 20.94002 9.02004 -0.005541 -0.010559 -0.015275 5.07281 17.47830 16.89275 0.017622 -0.008636 -0.013339 1.71367 19.91710 7.97775 0.006006 -0.004341 -0.013105 3.62813 17.97137 17.28306 -0.000017 0.009664 0.012538 6.83608 1.48768 13.82721 0.003886 0.015488 -0.010938 7.36388 0.01040 13.72802 -0.000304 -0.003195 0.012151 6.10632 6.44425 18.43497 0.009135 0.001450 0.001659 0.95898 8.79794 19.87110 0.008302 -0.012085 0.009742 5.82522 8.01332 18.48987 0.016823 -0.003764 0.002564 1.28913 7.17121 19.90800 0.011632 0.010599 -0.017486 1.66492 2.22548 17.75213 0.020460 0.013727 0.016956 0.86238 1.57701 16.53807 -0.009208 -0.004400 -0.025069 3.74436 23.11836 18.25072 0.008082 -0.022408 0.000318 5.21244 22.64026 18.47356 -0.006659 0.008618 0.016510 -1.55861 24.33575 15.36933 -0.007338 -0.012137 0.003450 -0.41370 25.35218 15.01297 0.007736 0.000963 0.007297 7.62860 1.84166 16.78647 -0.000518 0.011544 -0.021909 7.26422 0.32573 17.01878 0.006526 0.017789 -0.000540 6.12737 4.74534 16.89275 0.017622 -0.008636 -0.013339 4.68269 5.23841 17.28306 -0.000017 0.009664 0.012538 8.87946 7.92553 9.19542 -0.001928 0.001787 -0.006196 4.74170 9.91228 10.31795 -0.003752 -0.003749 -0.002615 5.81080 6.64687 14.09306 -0.001296 0.002033 0.003914 1.91354 18.99163 11.19671 -0.002632 0.007329 -0.009124 5.75436 2.54938 18.92145 0.004887 0.001804 0.000037 7.82490 20.65849 9.19542 -0.001928 0.001787 -0.006196 -0.80054 17.44681 16.65990 0.001461 -0.001359 -0.006657 3.68714 22.64523 10.31795 -0.003752 -0.003749 -0.002615 2.80372 15.67891 15.33079 -0.001938 0.007010 -0.002475 4.75624 19.37983 14.09306 -0.001296 0.002033 0.003914 2.96810 6.25868 11.19671 -0.002632 0.007329 -0.009124 4.69980 15.28234 18.92145 0.004887 0.001804 0.000037 1.82738 12.68709 18.97259 -0.000152 -0.000285 0.012390 0.25402 4.71385 16.65990 0.001461 -0.001359 -0.006657 3.85828 2.94596 15.33079 -0.001938 0.007010 -0.002475 0.77282 25.42004 18.97259 -0.000152 -0.000285 0.012390 1.62750 9.72557 10.34898 0.004660 -0.000838 -0.005236 7.72166 10.28118 11.26036 -0.006082 0.007187 -0.013793 3.08582 5.99297 15.62245 -0.008345 0.000920 0.009654 4.67918 19.65817 9.64601 -0.002487 -0.005767 -0.013540 2.84315 3.62141 18.37022 -0.003236 -0.001769 0.001237 0.57294 22.45852 10.34898 0.004660 -0.000838 -0.005236 5.97378 16.14513 15.52506 -0.000741 0.010843 -0.003348 6.66710 23.01413 11.26036 -0.006082 0.007187 -0.013793 -0.15839 14.91195 14.52817 0.000549 -0.000620 -0.001508 2.03126 18.72593 15.62245 -0.008345 0.000920 0.009654 5.73374 6.92521 9.64601 -0.002487 -0.005767 -0.013540 1.78859 16.35437 18.37022 -0.003236 -0.001769 0.001237 4.55700 12.04307 19.99132 -0.001678 -0.004182 0.004503 7.02834 3.41217 15.52506 -0.000741 0.010843 -0.003348 0.89617 2.17900 14.52817 0.000549 -0.000620 -0.001508 3.50244 24.77603 19.99132 -0.001678 -0.004182 0.004503 ----------------------------------------------------------------------------------- total drift: -0.042173 0.018257 0.040084 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8045480458 eV energy without entropy= -1371.8045480458 energy(sigma->0) = -1371.80454805 d Force = 0.9681854E-03[-0.233E-03, 0.217E-02] d Energy = 0.9870460E-03-0.189E-04 d Force = 0.4061544E+02[ 0.407E+02, 0.406E+02] d Ewald = 0.4061545E+02-0.513E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1455689E-02 (-0.1383034E+00) number of electron 1119.9999991 magnetization augmentation part 70.0653501 magnetization free energy = -0.135104638586E+04 energy without entropy= -0.135104638586E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2840968E-02 (-0.3089445E-02) number of electron 1119.9999991 magnetization augmentation part 70.0665640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9290 0.9290 free energy = -0.135104922682E+04 energy without entropy= -0.135104922682E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1328267E-03 (-0.5656821E-04) number of electron 1119.9999991 magnetization augmentation part 70.0658721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 1.0511 1.7346 free energy = -0.135104909400E+04 energy without entropy= -0.135104909400E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3856965E-04 (-0.4040791E-04) number of electron 1119.9999991 magnetization augmentation part 70.0651848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3089 2.0128 0.9570 0.9570 free energy = -0.135104905543E+04 energy without entropy= -0.135104905543E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5005219E-05 (-0.7607325E-05) number of electron 1119.9999991 magnetization augmentation part 70.0651848 magnetization free energy = -0.135104906043E+04 energy without entropy= -0.135104906043E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3725 2 -42.6944 3 -43.3725 4 -42.7275 5 -42.8659 6 -43.0151 7 -42.6813 8 -42.6944 9 -42.6160 10 -42.7275 11 -42.8659 12 -42.9519 13 -43.0151 14 -42.6813 15 -42.6160 16 -42.9519 17 -98.0383 18 -98.7521 19 -98.7053 20 -98.1539 21 -98.0383 22 -98.5218 23 -98.7673 24 -98.7521 25 -98.7053 26 -98.1539 27 -98.8908 28 -98.5218 29 -98.7673 30 -98.5104 31 -98.8908 32 -98.5104 33 -77.6489 34 -77.8397 35 -77.8652 36 -77.1845 37 -78.8760 38 -77.6489 39 -78.0705 40 -78.4389 41 -78.2409 42 -78.4475 43 -77.6789 44 -78.2791 45 -78.3483 46 -77.4787 47 -78.3665 48 -78.0187 49 -77.9985 50 -77.8397 51 -78.2689 52 -78.3464 53 -77.8652 54 -78.1936 55 -78.5240 56 -78.3041 57 -78.2890 58 -77.8231 59 -77.1845 60 -77.8392 61 -78.0871 62 -78.5284 63 -78.5647 64 -78.8357 65 -78.6281 66 -78.4275 67 -78.4275 68 -78.1811 69 -78.8760 70 -78.7612 71 -79.1615 72 -78.5416 73 -78.6503 74 -78.9071 75 -78.1237 76 -78.0705 77 -78.4389 78 -78.1029 79 -78.2409 80 -78.4475 81 -77.6789 82 -78.4699 83 -78.2791 84 -78.3483 85 -77.4787 86 -78.4054 87 -78.3665 88 -78.0187 89 -77.9985 90 -78.5383 91 -78.2689 92 -78.3464 93 -78.1178 94 -78.1936 95 -78.5240 96 -78.2315 97 -78.3041 98 -78.2890 99 -77.8231 100 -78.3759 101 -77.8392 102 -78.0871 103 -77.8526 104 -78.5284 105 -78.7724 106 -78.4651 107 -78.8684 108 -78.5647 109 -78.8357 110 -78.6281 111 -78.7461 112 -78.4275 113 -78.4275 114 -78.1811 115 -78.9675 116 -78.7612 117 -79.1615 118 -79.1076 119 -78.5416 120 -78.6503 121 -78.9071 122 -78.6563 123 -78.1237 124 -78.6676 125 -78.1029 126 -78.4699 127 -78.4054 128 -78.5383 129 -78.1178 130 -78.2315 131 -78.3759 132 -77.8526 133 -78.7724 134 -78.4651 135 -78.8684 136 -78.7461 137 -78.9675 138 -79.1076 139 -78.6563 140 -78.6676 141 -42.6204 142 -42.2098 143 -41.8393 144 -42.2053 145 -41.8380 146 -42.0579 147 -41.4387 148 -41.5772 149 -42.3748 150 -42.3992 151 -41.7321 152 -41.8674 153 -41.8754 154 -42.0839 155 -41.7819 156 -41.2780 157 -42.6204 158 -42.0037 159 -42.3574 160 -42.2098 161 -42.0459 162 -42.3869 163 -41.5844 164 -42.1089 165 -42.8730 166 -42.0866 167 -42.0595 168 -41.8271 169 -41.5997 170 -42.2460 171 -41.8393 172 -42.5398 173 -42.2053 174 -42.2045 175 -41.4865 176 -43.0178 177 -42.1409 178 -40.9771 179 -41.8380 180 -42.0579 181 -41.4387 182 -41.8188 183 -41.5772 184 -42.3748 185 -42.3992 186 -42.3212 187 -41.7321 188 -41.8674 189 -41.8754 190 -42.2520 191 -42.0839 192 -41.7819 193 -41.2780 194 -42.3874 195 -42.0037 196 -42.3574 197 -42.5811 198 -42.0459 199 -42.3869 200 -42.7225 201 -41.5844 202 -42.1089 203 -42.8730 204 -42.1631 205 -42.0866 206 -42.0595 207 -41.8271 208 -41.9489 209 -41.5997 210 -42.2141 211 -42.2460 212 -42.2586 213 -42.5398 214 -42.2045 215 -41.4865 216 -43.0178 217 -42.1409 218 -40.9771 219 -41.8188 220 -42.3212 221 -42.2520 222 -42.3874 223 -42.5811 224 -42.7225 225 -42.1631 226 -41.9489 227 -42.2141 228 -42.2586 229 -39.1794 230 -38.5457 231 -38.7290 232 -38.6580 233 -38.7889 234 -39.1794 235 -39.0315 236 -38.5457 237 -38.7546 238 -38.7290 239 -38.6580 240 -38.7889 241 -38.7740 242 -39.0315 243 -38.7546 244 -38.7740 245 -96.5241 246 -96.3482 247 -96.9615 248 -96.6756 249 -96.7055 250 -96.5241 251 -97.3746 252 -96.3482 253 -97.2798 254 -96.9615 255 -96.6756 256 -96.7055 257 -96.1422 258 -97.3746 259 -97.2798 260 -96.1422 E-fermi : -3.4668 XC(G=0): -4.1985 alpha+bet : -3.4415 Fermi energy: -3.4667925006 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8850 2.00000 2 -31.8850 2.00000 3 -31.7508 2.00000 4 -31.7508 2.00000 5 -31.5181 2.00000 6 -31.5181 2.00000 7 -31.5055 2.00000 8 -31.5055 2.00000 9 -31.4899 2.00000 10 -31.4899 2.00000 11 -31.4581 2.00000 12 -31.4581 2.00000 13 -31.3795 2.00000 14 -31.3795 2.00000 15 -31.2672 2.00000 16 -31.2672 2.00000 17 -27.2756 2.00000 18 -27.2756 2.00000 19 -27.1951 2.00000 20 -27.1951 2.00000 21 -27.1553 2.00000 22 -27.1553 2.00000 23 -27.0528 2.00000 24 -27.0528 2.00000 25 -26.9376 2.00000 26 -26.9376 2.00000 27 -26.8658 2.00000 28 -26.8658 2.00000 29 -26.5194 2.00000 30 -26.5194 2.00000 31 -26.3745 2.00000 32 -26.3745 2.00000 33 -23.7949 2.00000 34 -23.7948 2.00000 35 -23.7850 2.00000 36 -23.7849 2.00000 37 -23.7116 2.00000 38 -23.7111 2.00000 39 -23.6437 2.00000 40 -23.6436 2.00000 41 -23.6298 2.00000 42 -23.6290 2.00000 43 -23.5311 2.00000 44 -23.5300 2.00000 45 -23.4984 2.00000 46 -23.4979 2.00000 47 -23.4941 2.00000 48 -23.4938 2.00000 49 -23.4316 2.00000 50 -23.4309 2.00000 51 -23.4182 2.00000 52 -23.4178 2.00000 53 -23.3732 2.00000 54 -23.3729 2.00000 55 -23.3160 2.00000 56 -23.3157 2.00000 57 -23.2770 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0.025252 5.02619 17.64314 8.82602 -0.008183 0.030144 -0.005527 2.57682 5.55724 19.70455 0.006083 -0.019383 0.002573 1.67835 8.24258 17.77568 -0.007305 0.011280 -0.000067 6.43565 17.30683 8.26862 -0.030730 0.000635 0.010559 1.40127 5.33975 20.67482 -0.006320 0.004387 -0.006572 8.69386 0.64421 10.69871 0.018812 -0.010152 -0.007218 7.47079 10.67040 13.37466 0.014397 0.012060 -0.001939 -0.94712 15.22746 11.25754 0.012620 -0.014419 -0.003214 7.16904 0.23722 10.58793 -0.028159 0.005569 0.018128 5.95635 10.87679 13.58191 -0.000684 -0.006378 -0.003233 -0.12366 14.51605 12.44879 0.004370 -0.022598 -0.028263 1.06805 8.47317 11.80148 -0.012093 -0.002189 -0.001757 6.72146 16.99322 13.81828 -0.005942 -0.000126 0.007428 0.62708 1.18047 21.18818 0.003910 0.013988 -0.013179 1.24758 8.31806 13.34165 -0.013502 -0.000854 0.004445 6.34051 16.92267 12.29436 0.006003 0.002635 0.014060 0.94561 2.58456 20.57702 -0.008653 -0.007672 0.007676 2.17133 8.20676 9.01851 -0.004975 -0.003685 -0.013026 2.76418 7.18373 7.97434 -0.002349 -0.002351 -0.003708 0.60890 24.33992 11.59571 0.003595 0.003324 0.007326 5.78135 14.22059 13.82735 0.004142 0.010404 -0.014111 0.29247 24.41551 13.12079 0.010681 0.010383 0.000288 6.30885 12.74307 13.72760 0.003753 -0.005085 0.014804 5.05298 19.17724 18.43475 0.006821 0.000707 0.000501 -0.09746 21.52945 19.87587 0.006614 -0.024907 0.002970 4.77180 20.74647 18.48950 0.016500 -0.004677 0.001135 0.23634 19.90362 19.90499 0.015079 0.005180 -0.008433 5.93659 19.83395 11.24868 -0.003709 0.002389 0.000334 1.85556 5.46678 14.08497 -0.004115 -0.010388 -0.001625 6.06836 13.18565 20.50949 -0.006414 -0.017812 0.000311 0.61042 14.95892 17.75272 0.013727 0.002996 0.013597 6.64700 21.11394 11.85737 -0.004167 -0.001887 -0.008218 1.06904 4.16228 13.64945 0.003751 -0.011931 -0.002045 6.54926 14.68106 20.94187 0.011961 0.016449 0.008087 -0.19202 14.30991 16.53834 -0.006834 -0.005530 -0.016142 1.55044 20.48810 16.58541 -0.002376 -0.009609 0.025252 6.08075 4.91018 8.82602 -0.008183 0.030144 -0.005527 1.52226 18.29020 19.70455 0.006083 -0.019383 0.002573 4.79836 10.38412 18.24991 0.004764 -0.019122 0.000532 0.62379 20.97553 17.77568 -0.007305 0.011280 -0.000067 7.49021 4.57387 8.26862 -0.030730 0.000635 0.010559 0.34671 18.07270 20.67482 -0.006320 0.004387 -0.006572 6.26664 9.90784 18.47373 -0.006901 0.008978 0.016099 6.41623 23.40336 13.37466 0.014397 0.012060 -0.001939 0.10743 2.49450 11.25754 0.012620 -0.014419 -0.003214 -0.50353 11.60165 15.36875 -0.005927 -0.011222 0.002909 4.90179 23.60975 13.58191 -0.000684 -0.006378 -0.003233 0.93090 1.78309 12.44879 0.004370 -0.022598 -0.028263 0.64156 12.61808 15.01339 0.008317 0.006499 0.007380 0.01349 21.20612 11.80148 -0.012093 -0.002189 -0.001757 7.77602 4.26027 13.81828 -0.005942 -0.000126 0.007428 -0.42748 13.91343 21.18818 0.003910 0.013988 -0.013179 6.57474 14.57426 16.78615 0.001923 0.000728 -0.008968 0.19302 21.05101 13.34165 -0.013502 -0.000854 0.004445 7.39507 4.18971 12.29436 0.006003 0.002635 0.014060 -0.10895 15.31751 20.57702 -0.008653 -0.007672 0.007676 6.20995 13.05849 17.01924 0.009967 0.021472 0.003802 1.11677 20.93971 9.01851 -0.004975 -0.003685 -0.013026 5.07325 17.47810 16.89272 0.011638 -0.005712 -0.005883 1.70962 19.91669 7.97434 -0.002349 -0.002351 -0.003708 3.62836 17.97084 17.28361 0.001442 0.009668 0.013112 6.83591 1.48763 13.82735 0.004142 0.010404 -0.014111 7.36341 0.01012 13.72760 0.003753 -0.005085 0.014804 6.10754 6.44429 18.43475 0.006821 0.000707 0.000501 0.95710 8.79650 19.87587 0.006614 -0.024907 0.002970 5.82636 8.01351 18.48950 0.016500 -0.004677 0.001135 1.29090 7.17067 19.90499 0.015079 0.005180 -0.008433 1.66498 2.22597 17.75272 0.013727 0.002996 0.013597 0.86254 1.57696 16.53834 -0.006834 -0.005530 -0.016142 3.74380 23.11707 18.24991 0.004764 -0.019122 0.000532 5.21208 22.64080 18.47373 -0.006901 0.008978 0.016099 -1.55809 24.33460 15.36875 -0.005927 -0.011222 0.002909 -0.41300 25.35104 15.01339 0.008317 0.006499 0.007380 7.62930 1.84131 16.78615 0.001923 0.000728 -0.008968 7.26450 0.32553 17.01924 0.009967 0.021472 0.003802 6.12781 4.74514 16.89272 0.011638 -0.005712 -0.005883 4.68291 5.23789 17.28361 0.001442 0.009668 0.013112 8.87839 7.92508 9.19522 -0.001948 0.003804 -0.005721 4.74145 9.91238 10.31757 -0.003979 -0.002742 -0.004135 5.81024 6.64668 14.09364 -0.001062 0.002435 0.004096 1.91325 18.99252 11.19552 -0.002595 0.007128 -0.009211 5.75458 2.54915 18.92154 0.005917 0.002013 0.001279 7.82383 20.65803 9.19522 -0.001948 0.003804 -0.005721 -0.80042 17.44672 16.65963 0.000899 -0.002605 -0.006283 3.68689 22.64533 10.31757 -0.003979 -0.002742 -0.004135 2.80345 15.67924 15.33074 -0.000235 0.005930 -0.000537 4.75568 19.37964 14.09364 -0.001062 0.002435 0.004096 2.96781 6.25956 11.19552 -0.002595 0.007128 -0.009211 4.70002 15.28211 18.92154 0.005917 0.002013 0.001279 1.82804 12.68671 18.97268 -0.000038 0.000645 0.013040 0.25414 4.71377 16.65963 0.000899 -0.002605 -0.006283 3.85801 2.94628 15.33074 -0.000235 0.005930 -0.000537 0.77349 25.41967 18.97268 -0.000038 0.000645 0.013040 1.62800 9.72461 10.34914 0.004091 0.000693 -0.004899 7.72146 10.28076 11.25957 -0.006851 0.007258 -0.013336 3.08460 5.99280 15.62330 -0.007169 -0.000142 0.009811 4.67885 19.65811 9.64442 -0.001855 -0.004194 -0.010986 2.84363 3.62163 18.37092 -0.005338 -0.001448 0.001626 0.57344 22.45756 10.34914 0.004091 0.000693 -0.004899 5.97401 16.14542 15.52552 -0.000647 0.009092 -0.003678 6.66691 23.01371 11.25957 -0.006851 0.007258 -0.013336 -0.15789 14.91144 14.52905 0.000075 -0.000243 -0.003032 2.03004 18.72575 15.62330 -0.007169 -0.000142 0.009811 5.73341 6.92515 9.64442 -0.001855 -0.004194 -0.010986 1.78907 16.35459 18.37092 -0.005338 -0.001448 0.001626 4.55792 12.04328 19.99256 -0.001375 -0.003759 0.003472 7.02857 3.41247 15.52552 -0.000647 0.009092 -0.003678 0.89667 2.17848 14.52905 0.000075 -0.000243 -0.003032 3.50336 24.77624 19.99256 -0.001375 -0.003759 0.003472 ----------------------------------------------------------------------------------- total drift: -0.028734 0.013187 0.048194 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8062426487 eV energy without entropy= -1371.8062426487 energy(sigma->0) = -1371.80624265 d Force = 0.1664774E-02[ 0.114E-02, 0.219E-02] d Energy = 0.1694603E-02-0.298E-04 d Force = 0.3926784E+02[ 0.393E+02, 0.392E+02] d Ewald = 0.3926784E+02-0.394E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001695 1 .order -0.001665 -0.002187 -0.001143 (g-gl).g = 0.109E-01 g.g = 0.956E-02 gl.gl = 0.893E-02 g(Force) = 0.956E-02 g(Stress)= 0.000E+00 ortho =-0.594E-03 gamma = 1.22249 trial = 0.24760 opt step = 0.51846 (harmonic = 0.51846) maximal distance =0.01178431 next E = -1371.806838 (d E = -0.00229) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1720473E-05 (-0.1651300E+00) number of electron 1119.9999986 magnetization augmentation part 70.0635136 magnetization free energy = -0.135104905371E+04 energy without entropy= -0.135104905371E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3391757E-02 (-0.3697448E-02) number of electron 1119.9999986 magnetization augmentation part 70.0649450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9315 0.9315 free energy = -0.135105244546E+04 energy without entropy= -0.135105244546E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1638325E-03 (-0.6760755E-04) number of electron 1119.9999986 magnetization augmentation part 70.0641807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 1.0478 1.7393 free energy = -0.135105228163E+04 energy without entropy= -0.135105228163E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4866411E-04 (-0.5004253E-04) number of electron 1119.9999986 magnetization augmentation part 70.0634085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3057 1.9993 0.9589 0.9589 free energy = -0.135105223297E+04 energy without entropy= -0.135105223297E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.3739580E-05 (-0.9473062E-05) number of electron 1119.9999986 magnetization augmentation part 70.0634085 magnetization free energy = -0.135105223671E+04 energy without entropy= -0.135105223671E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3771 2 -42.6935 3 -43.3771 4 -42.7248 5 -42.8669 6 -43.0186 7 -42.6828 8 -42.6935 9 -42.6145 10 -42.7248 11 -42.8669 12 -42.9511 13 -43.0186 14 -42.6828 15 -42.6145 16 -42.9511 17 -98.0378 18 -98.7513 19 -98.7056 20 -98.1542 21 -98.0378 22 -98.5199 23 -98.7686 24 -98.7513 25 -98.7056 26 -98.1542 27 -98.8904 28 -98.5199 29 -98.7686 30 -98.5090 31 -98.8904 32 -98.5090 33 -77.6565 34 -77.8433 35 -77.8658 36 -77.1714 37 -78.8774 38 -77.6565 39 -78.0663 40 -78.4420 41 -78.2404 42 -78.4486 43 -77.6843 44 -78.2768 45 -78.3473 46 -77.4710 47 -78.3667 48 -78.0206 49 -78.0026 50 -77.8433 51 -78.2690 52 -78.3514 53 -77.8658 54 -78.1908 55 -78.5224 56 -78.3017 57 -78.2888 58 -77.8229 59 -77.1714 60 -77.8386 61 -78.0853 62 -78.5295 63 -78.5661 64 -78.8352 65 -78.6244 66 -78.4227 67 -78.4281 68 -78.1826 69 -78.8774 70 -78.7618 71 -79.1660 72 -78.5397 73 -78.6495 74 -78.9065 75 -78.1239 76 -78.0663 77 -78.4420 78 -78.1008 79 -78.2404 80 -78.4486 81 -77.6843 82 -78.4702 83 -78.2768 84 -78.3473 85 -77.4710 86 -78.4053 87 -78.3667 88 -78.0206 89 -78.0026 90 -78.5395 91 -78.2690 92 -78.3514 93 -78.1194 94 -78.1908 95 -78.5224 96 -78.2324 97 -78.3017 98 -78.2888 99 -77.8229 100 -78.3724 101 -77.8386 102 -78.0853 103 -77.8466 104 -78.5295 105 -78.7729 106 -78.4657 107 -78.8774 108 -78.5661 109 -78.8352 110 -78.6244 111 -78.7426 112 -78.4227 113 -78.4281 114 -78.1826 115 -78.9720 116 -78.7618 117 -79.1660 118 -79.1061 119 -78.5397 120 -78.6495 121 -78.9065 122 -78.6541 123 -78.1239 124 -78.6656 125 -78.1008 126 -78.4702 127 -78.4053 128 -78.5395 129 -78.1194 130 -78.2324 131 -78.3724 132 -77.8466 133 -78.7729 134 -78.4657 135 -78.8774 136 -78.7426 137 -78.9720 138 -79.1061 139 -78.6541 140 -78.6656 141 -42.6227 142 -42.2115 143 -41.8401 144 -42.2070 145 -41.8347 146 -42.0558 147 -41.4333 148 -41.5851 149 -42.3770 150 -42.3930 151 -41.7318 152 -41.8696 153 -41.8706 154 -42.0753 155 -41.7773 156 -41.2739 157 -42.6227 158 -42.0046 159 -42.3630 160 -42.2115 161 -42.0462 162 -42.3935 163 -41.5821 164 -42.1102 165 -42.8756 166 -42.0845 167 -42.0573 168 -41.8246 169 -41.6016 170 -42.2428 171 -41.8401 172 -42.5389 173 -42.2070 174 -42.2053 175 -41.4873 176 -43.0205 177 -42.1418 178 -40.9837 179 -41.8347 180 -42.0558 181 -41.4333 182 -41.8121 183 -41.5851 184 -42.3770 185 -42.3930 186 -42.3151 187 -41.7318 188 -41.8696 189 -41.8706 190 -42.2580 191 -42.0753 192 -41.7773 193 -41.2739 194 -42.3930 195 -42.0046 196 -42.3630 197 -42.5803 198 -42.0462 199 -42.3935 200 -42.7227 201 -41.5821 202 -42.1102 203 -42.8756 204 -42.1565 205 -42.0845 206 -42.0573 207 -41.8246 208 -41.9449 209 -41.6016 210 -42.2089 211 -42.2428 212 -42.2570 213 -42.5389 214 -42.2053 215 -41.4873 216 -43.0205 217 -42.1418 218 -40.9837 219 -41.8121 220 -42.3151 221 -42.2580 222 -42.3930 223 -42.5803 224 -42.7227 225 -42.1565 226 -41.9449 227 -42.2089 228 -42.2570 229 -39.1772 230 -38.5437 231 -38.7284 232 -38.6583 233 -38.7852 234 -39.1772 235 -39.0313 236 -38.5437 237 -38.7541 238 -38.7284 239 -38.6583 240 -38.7852 241 -38.7716 242 -39.0313 243 -38.7541 244 -38.7716 245 -96.5220 246 -96.3451 247 -96.9602 248 -96.6754 249 -96.7053 250 -96.5220 251 -97.3746 252 -96.3451 253 -97.2789 254 -96.9602 255 -96.6754 256 -96.7053 257 -96.1401 258 -97.3746 259 -97.2789 260 -96.1401 E-fermi : -3.4654 XC(G=0): -4.1995 alpha+bet : -3.4415 Fermi energy: -3.4654337698 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8829 2.00000 2 -31.8829 2.00000 3 -31.7506 2.00000 4 -31.7506 2.00000 5 -31.5147 2.00000 6 -31.5147 2.00000 7 -31.5028 2.00000 8 -31.5028 2.00000 9 -31.4893 2.00000 10 -31.4893 2.00000 11 -31.4575 2.00000 12 -31.4575 2.00000 13 -31.3796 2.00000 14 -31.3796 2.00000 15 -31.2652 2.00000 16 -31.2652 2.00000 17 -27.2751 2.00000 18 -27.2751 2.00000 19 -27.1948 2.00000 20 -27.1948 2.00000 21 -27.1528 2.00000 22 -27.1527 2.00000 23 -27.0542 2.00000 24 -27.0542 2.00000 25 -26.9361 2.00000 26 -26.9360 2.00000 27 -26.8642 2.00000 28 -26.8642 2.00000 29 -26.5204 2.00000 30 -26.5204 2.00000 31 -26.3720 2.00000 32 -26.3720 2.00000 33 -23.7991 2.00000 34 -23.7990 2.00000 35 -23.7859 2.00000 36 -23.7858 2.00000 37 -23.7150 2.00000 38 -23.7146 2.00000 39 -23.6442 2.00000 40 -23.6442 2.00000 41 -23.6291 2.00000 42 -23.6284 2.00000 43 -23.5374 2.00000 44 -23.5365 2.00000 45 -23.4983 2.00000 46 -23.4976 2.00000 47 -23.4959 2.00000 48 -23.4954 2.00000 49 -23.4294 2.00000 50 -23.4287 2.00000 51 -23.4136 2.00000 52 -23.4132 2.00000 53 -23.3727 2.00000 54 -23.3724 2.00000 55 -23.3114 2.00000 56 -23.3111 2.00000 57 -23.2767 2.00000 58 -23.2764 2.00000 59 -23.2072 2.00000 60 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0.038013 -0.000655 2.57727 5.55692 19.70505 -0.000587 -0.010609 0.017087 1.68229 8.24671 17.78183 -0.010339 0.007340 0.001239 6.43491 17.30698 8.26715 -0.050982 -0.007606 0.016398 1.40061 5.33975 20.67424 0.006355 0.018145 -0.007100 8.69313 0.64646 10.69821 0.021120 -0.012203 -0.003715 7.47115 10.67177 13.37420 0.015023 0.009687 -0.003908 -0.94841 15.22889 11.25855 0.006534 -0.011766 -0.007015 7.16801 0.23919 10.58782 -0.025068 0.002304 0.020113 5.95644 10.87692 13.58106 0.001432 -0.007727 -0.001793 -0.12518 14.51686 12.44881 0.005094 -0.025761 -0.014582 1.06728 8.47343 11.80149 -0.011052 -0.001765 -0.003247 6.72150 16.99282 13.81819 -0.007131 -0.003562 0.012944 0.62780 1.18087 21.18867 -0.002428 0.004103 -0.001414 1.24673 8.31752 13.34175 -0.015454 -0.002365 0.001399 6.34082 16.92224 12.29405 0.005945 0.002940 0.017638 0.94681 2.58429 20.57738 -0.006219 -0.022964 0.002492 2.17021 8.20641 9.01684 -0.004204 0.003110 -0.010818 2.75974 7.18329 7.97060 -0.012205 -0.000114 0.007255 0.60943 24.33993 11.59618 0.004443 0.004718 0.005875 5.78116 14.22054 13.82750 0.004470 0.004677 -0.017457 0.29312 24.41508 13.12093 0.007232 0.007640 0.007895 6.30833 12.74277 13.72714 0.008370 -0.007313 0.017790 5.05430 19.17728 18.43451 0.004433 -0.000184 -0.000711 -0.09951 21.52788 19.88108 0.003655 -0.044213 -0.007234 4.77305 20.74668 18.48909 0.016178 -0.005683 -0.000448 0.23826 19.90302 19.90169 0.018736 -0.000428 0.001060 5.93627 19.83277 11.24802 0.005616 0.007416 0.011810 1.85604 5.46642 14.08465 -0.006708 -0.010146 -0.003480 6.06941 13.18600 20.51060 -0.000650 -0.012626 0.001109 0.61049 14.95947 17.75337 0.006366 -0.008955 0.009815 6.64609 21.11261 11.85686 -0.001418 0.020770 -0.008653 1.06921 4.16231 13.64916 0.002613 -0.017517 -0.000928 6.55074 14.68182 20.94215 0.011258 0.015132 0.006724 -0.19185 14.30985 16.53865 -0.004323 -0.006897 -0.006307 1.54921 20.48651 16.58915 -0.001270 -0.014342 0.020084 6.07975 4.91106 8.82426 -0.013087 0.038013 -0.000655 1.52271 18.28988 19.70505 -0.000587 -0.010609 0.017087 4.79774 10.38271 18.24901 0.000962 -0.015556 0.000953 0.62774 20.97966 17.78183 -0.010339 0.007340 0.001239 7.48947 4.57403 8.26715 -0.050982 -0.007606 0.016398 0.34605 18.07270 20.67424 0.006355 0.018145 -0.007100 6.26624 9.90842 18.47393 -0.007253 0.009315 0.015615 6.41659 23.40473 13.37420 0.015023 0.009687 -0.003908 0.10615 2.49593 11.25855 0.006534 -0.011766 -0.007015 -0.50296 11.60040 15.36812 -0.004320 -0.010328 0.002500 4.90188 23.60987 13.58106 0.001432 -0.007727 -0.001793 0.92938 1.78390 12.44881 0.005094 -0.025761 -0.014582 0.64232 12.61684 15.01386 0.009082 0.012060 0.007727 0.01272 21.20639 11.80149 -0.011052 -0.001765 -0.003247 7.77605 4.25987 13.81819 -0.007131 -0.003562 0.012944 -0.42676 13.91382 21.18867 -0.002428 0.004103 -0.001414 6.57550 14.57388 16.78581 0.004678 -0.011240 0.005418 0.19217 21.05048 13.34175 -0.015454 -0.002365 0.001399 7.39538 4.18928 12.29405 0.005945 0.002940 0.017638 -0.10775 15.31724 20.57738 -0.006219 -0.022964 0.002492 6.21025 13.05827 17.01975 0.013905 0.025636 0.008797 1.11565 20.93937 9.01684 -0.004204 0.003110 -0.010818 5.07373 17.47787 16.89269 0.004959 -0.002452 0.002455 1.70518 19.91624 7.97060 -0.012205 -0.000114 0.007255 3.62861 17.97027 17.28420 0.003282 0.009540 0.013989 6.83571 1.48758 13.82750 0.004470 0.004677 -0.017457 7.36289 0.00981 13.72714 0.008370 -0.007313 0.017790 6.10886 6.44432 18.43451 0.004433 -0.000184 -0.000711 0.95505 8.79492 19.88108 0.003655 -0.044213 -0.007234 5.82761 8.01372 18.48909 0.016178 -0.005683 -0.000448 1.29282 7.17007 19.90169 0.018736 -0.000428 0.001060 1.66505 2.22651 17.75337 0.006366 -0.008955 0.009815 0.86271 1.57689 16.53865 -0.004323 -0.006897 -0.006307 3.74318 23.11566 18.24901 0.000962 -0.015556 0.000953 5.21169 22.64138 18.47393 -0.007253 0.009315 0.015615 -1.55752 24.33336 15.36812 -0.004320 -0.010328 0.002500 -0.41224 25.34979 15.01386 0.009082 0.012060 0.007727 7.63005 1.84092 16.78581 0.004678 -0.011240 0.005418 7.26481 0.32531 17.01975 0.013905 0.025636 0.008797 6.12829 4.74492 16.89269 0.004959 -0.002452 0.002455 4.68316 5.23732 17.28420 0.003282 0.009540 0.013989 8.87721 7.92458 9.19499 -0.000443 0.006407 -0.006009 4.74117 9.91249 10.31714 -0.003536 -0.001664 -0.005655 5.80962 6.64648 14.09428 -0.000929 0.002796 0.004966 1.91293 18.99349 11.19421 -0.002243 0.006821 -0.008144 5.75481 2.54890 18.92163 0.007789 0.001698 0.002586 7.82265 20.65753 9.19499 -0.000443 0.006407 -0.006009 -0.80028 17.44663 16.65934 0.000803 -0.003961 -0.005531 3.68661 22.64545 10.31714 -0.003536 -0.001664 -0.005655 2.80316 15.67959 15.33068 0.000837 0.005489 0.001611 4.75506 19.37943 14.09428 -0.000929 0.002796 0.004966 2.96749 6.26054 11.19421 -0.002243 0.006821 -0.008144 4.70025 15.28186 18.92163 0.007789 0.001698 0.002586 1.82877 12.68631 18.97277 0.000328 0.001024 0.013350 0.25427 4.71367 16.65934 0.000803 -0.003961 -0.005531 3.85772 2.94664 15.33068 0.000837 0.005489 0.001611 0.77421 25.41926 18.97277 0.000328 0.001024 0.013350 1.62854 9.72356 10.34933 0.002183 0.003028 -0.004955 7.72125 10.28030 11.25870 -0.007032 0.008265 -0.012323 3.08327 5.99260 15.62423 -0.004538 -0.000293 0.010808 4.67848 19.65804 9.64268 -0.001336 -0.002598 -0.006510 2.84416 3.62187 18.37167 -0.007620 -0.001340 0.001665 0.57398 22.45652 10.34933 0.002183 0.003028 -0.004955 5.97426 16.14575 15.52602 -0.000886 0.007602 -0.004398 6.66670 23.01326 11.25870 -0.007032 0.008265 -0.012323 -0.15734 14.91087 14.53000 -0.000676 0.001664 -0.004680 2.02871 18.72556 15.62423 -0.004538 -0.000293 0.010808 5.73304 6.92509 9.64268 -0.001336 -0.002598 -0.006510 1.78960 16.35483 18.37167 -0.007620 -0.001340 0.001665 4.55892 12.04352 19.99391 -0.001582 -0.003407 0.002654 7.02882 3.41279 15.52602 -0.000886 0.007602 -0.004398 0.89722 2.17792 14.53000 -0.000676 0.001664 -0.004680 3.50436 24.77647 19.99391 -0.001582 -0.003407 0.002654 ----------------------------------------------------------------------------------- total drift: -0.032330 0.026822 0.043951 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8067585569 eV energy without entropy= -1371.8067585568 energy(sigma->0) = -1371.80675856 d Force = 0.5772872E-03[-0.953E-04, 0.125E-02] d Energy = 0.5159082E-03 0.614E-04 d Force = 0.4300869E+02[ 0.430E+02, 0.430E+02] d Ewald = 0.4300870E+02-0.930E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1360648E-02 (-0.1190590E+00) number of electron 1119.9999982 magnetization augmentation part 70.0601837 magnetization free energy = -0.135105359362E+04 energy without entropy= -0.135105359362E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2500964E-02 (-0.2722332E-02) number of electron 1119.9999982 magnetization augmentation part 70.0628080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8984 0.8984 free energy = -0.135105609458E+04 energy without entropy= -0.135105609458E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1138018E-03 (-0.4906937E-04) number of electron 1119.9999982 magnetization augmentation part 70.0612507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4448 1.0465 1.8431 free energy = -0.135105598078E+04 energy without entropy= -0.135105598078E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2227492E-04 (-0.4370381E-04) number of electron 1119.9999982 magnetization augmentation part 70.0597580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 2.1101 0.9490 0.9490 free energy = -0.135105595850E+04 energy without entropy= -0.135105595850E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.6234812E-05 (-0.8585517E-05) number of electron 1119.9999982 magnetization augmentation part 70.0597580 magnetization free energy = -0.135105596474E+04 energy without entropy= -0.135105596474E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3783 2 -42.6934 3 -43.3783 4 -42.7199 5 -42.8639 6 -43.0184 7 -42.6812 8 -42.6934 9 -42.6148 10 -42.7199 11 -42.8639 12 -42.9501 13 -43.0184 14 -42.6812 15 -42.6148 16 -42.9501 17 -98.0370 18 -98.7525 19 -98.7053 20 -98.1569 21 -98.0370 22 -98.5202 23 -98.7708 24 -98.7525 25 -98.7053 26 -98.1569 27 -98.8897 28 -98.5202 29 -98.7708 30 -98.5077 31 -98.8897 32 -98.5077 33 -77.6510 34 -77.8432 35 -77.8639 36 -77.1746 37 -78.8745 38 -77.6510 39 -78.0696 40 -78.4408 41 -78.2389 42 -78.4485 43 -77.6846 44 -78.2784 45 -78.3484 46 -77.4798 47 -78.3653 48 -78.0160 49 -77.9996 50 -77.8432 51 -78.2653 52 -78.3498 53 -77.8639 54 -78.1863 55 -78.5254 56 -78.3031 57 -78.2885 58 -77.8232 59 -77.1746 60 -77.8412 61 -78.0904 62 -78.5290 63 -78.5678 64 -78.8354 65 -78.6228 66 -78.4166 67 -78.4266 68 -78.1849 69 -78.8745 70 -78.7629 71 -79.1690 72 -78.5393 73 -78.6495 74 -78.9060 75 -78.1240 76 -78.0696 77 -78.4408 78 -78.0964 79 -78.2389 80 -78.4485 81 -77.6846 82 -78.4680 83 -78.2784 84 -78.3484 85 -77.4798 86 -78.4038 87 -78.3653 88 -78.0160 89 -77.9996 90 -78.5379 91 -78.2653 92 -78.3498 93 -78.1179 94 -78.1863 95 -78.5254 96 -78.2304 97 -78.3031 98 -78.2885 99 -77.8232 100 -78.3735 101 -77.8412 102 -78.0904 103 -77.8479 104 -78.5290 105 -78.7719 106 -78.4662 107 -78.8824 108 -78.5678 109 -78.8354 110 -78.6228 111 -78.7409 112 -78.4166 113 -78.4266 114 -78.1849 115 -78.9741 116 -78.7629 117 -79.1690 118 -79.1039 119 -78.5393 120 -78.6495 121 -78.9060 122 -78.6553 123 -78.1240 124 -78.6654 125 -78.0964 126 -78.4680 127 -78.4038 128 -78.5379 129 -78.1179 130 -78.2304 131 -78.3735 132 -77.8479 133 -78.7719 134 -78.4662 135 -78.8824 136 -78.7409 137 -78.9741 138 -79.1039 139 -78.6553 140 -78.6654 141 -42.6175 142 -42.2069 143 -41.8421 144 -42.2088 145 -41.8403 146 -42.0580 147 -41.4294 148 -41.5842 149 -42.3728 150 -42.3902 151 -41.7267 152 -41.8551 153 -41.8695 154 -42.0674 155 -41.7860 156 -41.2766 157 -42.6175 158 -42.0029 159 -42.3664 160 -42.2069 161 -42.0457 162 -42.4031 163 -41.5821 164 -42.1058 165 -42.8778 166 -42.0857 167 -42.0609 168 -41.8243 169 -41.6020 170 -42.2431 171 -41.8421 172 -42.5386 173 -42.2088 174 -42.1991 175 -41.4872 176 -43.0317 177 -42.1450 178 -40.9857 179 -41.8403 180 -42.0580 181 -41.4294 182 -41.8093 183 -41.5842 184 -42.3728 185 -42.3902 186 -42.3105 187 -41.7267 188 -41.8551 189 -41.8695 190 -42.2617 191 -42.0674 192 -41.7860 193 -41.2766 194 -42.3952 195 -42.0029 196 -42.3664 197 -42.5750 198 -42.0457 199 -42.4031 200 -42.7183 201 -41.5821 202 -42.1058 203 -42.8778 204 -42.1552 205 -42.0857 206 -42.0609 207 -41.8243 208 -41.9500 209 -41.6020 210 -42.2056 211 -42.2431 212 -42.2611 213 -42.5386 214 -42.1991 215 -41.4872 216 -43.0317 217 -42.1450 218 -40.9857 219 -41.8093 220 -42.3105 221 -42.2617 222 -42.3952 223 -42.5750 224 -42.7183 225 -42.1552 226 -41.9500 227 -42.2056 228 -42.2611 229 -39.1750 230 -38.5429 231 -38.7300 232 -38.6592 233 -38.7848 234 -39.1750 235 -39.0303 236 -38.5429 237 -38.7545 238 -38.7300 239 -38.6592 240 -38.7848 241 -38.7701 242 -39.0303 243 -38.7545 244 -38.7701 245 -96.5206 246 -96.3441 247 -96.9593 248 -96.6756 249 -96.7050 250 -96.5206 251 -97.3763 252 -96.3441 253 -97.2786 254 -96.9593 255 -96.6756 256 -96.7050 257 -96.1390 258 -97.3763 259 -97.2786 260 -96.1390 E-fermi : -3.3480 XC(G=0): -4.2007 alpha+bet : -3.4415 Fermi energy: -3.3480172590 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8807 2.00000 2 -31.8807 2.00000 3 -31.7496 2.00000 4 -31.7496 2.00000 5 -31.5141 2.00000 6 -31.5141 2.00000 7 -31.5016 2.00000 8 -31.5016 2.00000 9 -31.4896 2.00000 10 -31.4896 2.00000 11 -31.4590 2.00000 12 -31.4590 2.00000 13 -31.3805 2.00000 14 -31.3805 2.00000 15 -31.2643 2.00000 16 -31.2643 2.00000 17 -27.2737 2.00000 18 -27.2737 2.00000 19 -27.1926 2.00000 20 -27.1926 2.00000 21 -27.1490 2.00000 22 -27.1490 2.00000 23 -27.0511 2.00000 24 -27.0511 2.00000 25 -26.9329 2.00000 26 -26.9329 2.00000 27 -26.8609 2.00000 28 -26.8609 2.00000 29 -26.5171 2.00000 30 -26.5171 2.00000 31 -26.3686 2.00000 32 -26.3686 2.00000 33 -23.8026 2.00000 34 -23.8026 2.00000 35 -23.7826 2.00000 36 -23.7826 2.00000 37 -23.7166 2.00000 38 -23.7161 2.00000 39 -23.6429 2.00000 40 -23.6429 2.00000 41 -23.6295 2.00000 42 -23.6288 2.00000 43 -23.5441 2.00000 44 -23.5432 2.00000 45 -23.4975 2.00000 46 -23.4970 2.00000 47 -23.4920 2.00000 48 -23.4916 2.00000 49 -23.4293 2.00000 50 -23.4286 2.00000 51 -23.4125 2.00000 52 -23.4122 2.00000 53 -23.3724 2.00000 54 -23.3722 2.00000 55 -23.3107 2.00000 56 -23.3104 2.00000 57 -23.2748 2.00000 58 -23.2744 2.00000 59 -23.2071 2.00000 60 -23.2070 2.00000 61 -23.1876 2.00000 62 -23.1873 2.00000 63 -23.1800 2.00000 64 -23.1789 2.00000 65 -23.1725 2.00000 66 -23.1721 2.00000 67 -23.1272 2.00000 68 -23.1269 2.00000 69 -23.0985 2.00000 70 -23.0982 2.00000 71 -23.0441 2.00000 72 -23.0439 2.00000 73 -23.0224 2.00000 74 -23.0216 2.00000 75 -22.9981 2.00000 76 -22.9978 2.00000 77 -22.9759 2.00000 78 -22.9757 2.00000 79 -22.9729 2.00000 80 -22.9725 2.00000 81 -22.9630 2.00000 82 -22.9627 2.00000 83 -22.9224 2.00000 84 -22.9214 2.00000 85 -22.9161 2.00000 86 -22.9156 2.00000 87 -22.9019 2.00000 88 -22.9018 2.00000 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10.87691 13.58034 0.000406 -0.007489 -0.002269 -0.12635 14.51715 12.44862 0.006233 -0.028965 0.010958 1.06648 8.47363 11.80145 -0.008868 0.001946 -0.005345 6.72142 16.99244 13.81831 -0.003152 0.002915 -0.000365 0.62835 1.18125 21.18906 -0.007683 -0.005460 0.008361 1.24580 8.31704 13.34186 -0.012593 0.003136 0.006211 6.34116 16.92192 12.29405 0.000417 -0.002107 0.009102 0.94771 2.58373 20.57771 -0.003609 -0.023326 -0.000642 2.16923 8.20618 9.01530 -0.004539 0.004159 -0.010101 2.75591 7.18292 7.96763 -0.011540 -0.000442 0.006883 0.60993 24.34002 11.59666 0.003355 0.001701 0.000609 5.78106 14.22056 13.82737 0.003860 0.002730 -0.018731 0.29376 24.41483 13.12116 0.001300 0.001170 0.017718 6.30803 12.74241 13.72702 -0.001062 0.003736 0.010029 5.05546 19.17730 18.43430 0.004380 0.003467 0.000396 -0.10114 21.52593 19.88526 0.011957 -0.022147 0.000503 4.77431 20.74677 18.48875 0.010798 0.000522 -0.004984 0.24012 19.90252 19.89899 0.016105 -0.002052 0.005978 5.93608 19.83191 11.24764 -0.002506 0.003176 0.003553 1.85634 5.46597 14.08434 -0.001882 -0.004763 0.001946 6.07026 13.18610 20.51154 0.002568 -0.006203 0.002908 0.61064 14.95978 17.75404 0.003374 -0.012704 0.006366 6.64531 21.11182 11.85631 -0.001433 0.015049 -0.007614 1.06940 4.16208 13.64891 0.004482 -0.001376 -0.005790 6.55212 14.68267 20.94247 0.008936 0.007432 0.005210 -0.19177 14.30970 16.53880 -0.000420 -0.006296 0.003708 1.54818 20.48500 16.59252 -0.004241 -0.007197 0.021664 6.07873 4.91234 8.82281 0.010927 0.002504 -0.015400 1.52307 18.28946 19.70571 -0.003231 -0.006859 0.023691 4.79724 10.38132 18.24829 -0.002354 -0.013750 -0.001295 0.63083 20.98317 17.78692 -0.015644 0.003569 0.005599 7.48812 4.57404 8.26618 -0.018006 0.005545 0.007423 0.34560 18.07297 20.67365 -0.000329 0.012540 -0.001998 6.26581 9.90904 18.47431 -0.008027 0.008024 0.011060 6.41710 23.40600 13.37376 0.007689 0.011945 0.002162 0.10519 2.49693 11.25927 0.003116 -0.011400 -0.007977 -0.50255 11.59922 15.36764 0.011691 -0.009624 -0.002983 4.90197 23.60986 13.58034 0.000406 -0.007489 -0.002269 0.92820 1.78419 12.44862 0.006233 -0.028965 0.010958 0.64307 12.61599 15.01436 0.007232 0.001489 0.007568 0.01192 21.20658 11.80145 -0.008868 0.001946 -0.005345 7.77598 4.25949 13.81831 -0.003152 0.002915 -0.000365 -0.42621 13.91421 21.18906 -0.007683 -0.005460 0.008361 6.57619 14.57339 16.78560 0.006468 -0.016750 0.013465 0.19124 21.05000 13.34186 -0.012593 0.003136 0.006211 7.39572 4.18897 12.29405 0.000417 -0.002107 0.009102 -0.10685 15.31668 20.57771 -0.003609 -0.023326 -0.000642 6.21071 13.05846 17.02029 0.004776 0.007573 0.002348 1.11467 20.93913 9.01530 -0.004539 0.004159 -0.010101 5.07420 17.47765 16.89270 -0.003286 0.001065 0.009303 1.70136 19.91587 7.96763 -0.011540 -0.000442 0.006883 3.62886 17.96994 17.28489 -0.009648 0.010415 0.007021 6.83562 1.48761 13.82737 0.003860 0.002730 -0.018731 7.36259 0.00945 13.72702 -0.001062 0.003736 0.010029 6.11002 6.44435 18.43430 0.004380 0.003467 0.000396 0.95342 8.79298 19.88526 0.011957 -0.022147 0.000503 5.82887 8.01382 18.48875 0.010798 0.000522 -0.004984 1.29468 7.16957 19.89899 0.016105 -0.002052 0.005978 1.66520 2.22683 17.75404 0.003374 -0.012704 0.006366 0.86279 1.57674 16.53880 -0.000420 -0.006296 0.003708 3.74268 23.11428 18.24829 -0.002354 -0.013750 -0.001295 5.21126 22.64199 18.47431 -0.008027 0.008024 0.011060 -1.55711 24.33218 15.36764 0.011691 -0.009624 -0.002983 -0.41148 25.34894 15.01436 0.007232 0.001489 0.007568 7.63075 1.84044 16.78560 0.006468 -0.016750 0.013465 7.26527 0.32551 17.02029 0.004776 0.007573 0.002348 6.12876 4.74470 16.89270 -0.003286 0.001065 0.009303 4.68342 5.23699 17.28489 -0.009648 0.010415 0.007021 8.87623 7.92426 9.19472 -0.000697 0.006653 -0.006469 4.74089 9.91256 10.31671 -0.003013 -0.001290 -0.005895 5.80910 6.64635 14.09487 -0.000606 0.002756 0.005425 1.91264 18.99439 11.19302 -0.002657 0.005606 -0.008380 5.75512 2.54872 18.92175 0.007287 0.001368 0.003079 7.82167 20.65722 9.19472 -0.000697 0.006653 -0.006469 -0.80016 17.44649 16.65902 0.000724 -0.004538 -0.004216 3.68633 22.64552 10.31671 -0.003013 -0.001290 -0.005895 2.80293 15.67997 15.33066 0.001390 0.004360 0.003002 4.75454 19.37930 14.09487 -0.000606 0.002756 0.005425 2.96720 6.26143 11.19302 -0.002657 0.005606 -0.008380 4.70056 15.28167 18.92175 0.007287 0.001368 0.003079 1.82937 12.68598 18.97305 0.000867 0.001169 0.013760 0.25440 4.71354 16.65902 0.000724 -0.004538 -0.004216 3.85749 2.94701 15.33066 0.001390 0.004360 0.003002 0.77481 25.41894 18.97305 0.000867 0.001169 0.013760 1.62901 9.72274 10.34940 0.000684 0.002715 -0.006268 7.72098 10.28004 11.25781 -0.007067 0.005636 -0.009484 3.08211 5.99244 15.62515 -0.003518 0.000766 0.011298 4.67816 19.65795 9.64116 -0.001614 -0.003919 -0.006418 2.84448 3.62205 18.37232 -0.008326 -0.001447 0.002327 0.57446 22.45570 10.34940 0.000684 0.002715 -0.006268 5.97445 16.14612 15.52637 -0.000783 0.006675 -0.005653 6.66642 23.01300 11.25781 -0.007067 0.005636 -0.009484 -0.15690 14.91043 14.53072 -0.001146 0.003065 -0.005071 2.02755 18.72539 15.62515 -0.003518 0.000766 0.011298 5.73272 6.92500 9.64116 -0.001614 -0.003919 -0.006418 1.78992 16.35501 18.37232 -0.008326 -0.001447 0.002327 4.55973 12.04366 19.99506 -0.000956 -0.002229 0.002211 7.02901 3.41317 15.52637 -0.000783 0.006675 -0.005653 0.89766 2.17748 14.53072 -0.001146 0.003065 -0.005071 3.50517 24.77661 19.99506 -0.000956 -0.002229 0.002211 ----------------------------------------------------------------------------------- total drift: -0.036165 0.039282 0.055168 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8085721707 eV energy without entropy= -1371.8085721707 energy(sigma->0) = -1371.80857217 d Force = 0.1817451E-02[ 0.123E-02, 0.241E-02] d Energy = 0.1813614E-02 0.384E-05 d Force = 0.4389058E+02[ 0.439E+02, 0.439E+02] d Ewald = 0.4389058E+02 0.352E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001814 1 .order -0.001817 -0.002410 -0.001225 (g-gl).g = 0.706E-02 g.g = 0.825E-02 gl.gl = 0.956E-02 g(Force) = 0.825E-02 g(Stress)= 0.000E+00 ortho =-0.352E-03 gamma = 0.73849 trial = 0.30177 opt step = 0.61379 (harmonic = 0.61379) maximal distance =0.01033947 next E = -1371.809209 (d E = -0.00245) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1149234E-03 (-0.1273023E+00) number of electron 1119.9999978 magnetization augmentation part 70.0565683 magnetization free energy = -0.135105607343E+04 energy without entropy= -0.135105607343E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2678808E-02 (-0.2916916E-02) number of electron 1119.9999978 magnetization augmentation part 70.0593687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 0.8977 free energy = -0.135105875223E+04 energy without entropy= -0.135105875223E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1232887E-03 (-0.5228510E-04) number of electron 1119.9999978 magnetization augmentation part 70.0577392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 1.0467 1.8403 free energy = -0.135105862895E+04 energy without entropy= -0.135105862895E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2803735E-04 (-0.4675258E-04) number of electron 1119.9999978 magnetization augmentation part 70.0561751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 2.1115 0.9479 0.9479 free energy = -0.135105860091E+04 energy without entropy= -0.135105860091E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4834437E-05 (-0.9202325E-05) number of electron 1119.9999978 magnetization augmentation part 70.0561751 magnetization free energy = -0.135105860574E+04 energy without entropy= -0.135105860574E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3787 2 -42.6937 3 -43.3787 4 -42.7147 5 -42.8599 6 -43.0176 7 -42.6792 8 -42.6937 9 -42.6155 10 -42.7147 11 -42.8599 12 -42.9492 13 -43.0176 14 -42.6792 15 -42.6155 16 -42.9492 17 -98.0359 18 -98.7535 19 -98.7043 20 -98.1596 21 -98.0359 22 -98.5203 23 -98.7727 24 -98.7535 25 -98.7043 26 -98.1596 27 -98.8888 28 -98.5203 29 -98.7727 30 -98.5064 31 -98.8888 32 -98.5064 33 -77.6451 34 -77.8429 35 -77.8617 36 -77.1775 37 -78.8709 38 -77.6451 39 -78.0732 40 -78.4391 41 -78.2374 42 -78.4479 43 -77.6854 44 -78.2802 45 -78.3490 46 -77.4889 47 -78.3639 48 -78.0109 49 -77.9966 50 -77.8429 51 -78.2617 52 -78.3479 53 -77.8617 54 -78.1819 55 -78.5284 56 -78.3046 57 -78.2877 58 -77.8238 59 -77.1775 60 -77.8440 61 -78.0955 62 -78.5284 63 -78.5697 64 -78.8357 65 -78.6217 66 -78.4102 67 -78.4246 68 -78.1870 69 -78.8709 70 -78.7642 71 -79.1716 72 -78.5392 73 -78.6497 74 -78.9058 75 -78.1242 76 -78.0732 77 -78.4391 78 -78.0921 79 -78.2374 80 -78.4479 81 -77.6854 82 -78.4656 83 -78.2802 84 -78.3490 85 -77.4889 86 -78.4022 87 -78.3639 88 -78.0109 89 -77.9966 90 -78.5362 91 -78.2617 92 -78.3479 93 -78.1165 94 -78.1819 95 -78.5284 96 -78.2285 97 -78.3046 98 -78.2877 99 -77.8238 100 -78.3746 101 -77.8440 102 -78.0955 103 -77.8493 104 -78.5284 105 -78.7708 106 -78.4668 107 -78.8868 108 -78.5697 109 -78.8357 110 -78.6217 111 -78.7394 112 -78.4102 113 -78.4246 114 -78.1870 115 -78.9763 116 -78.7642 117 -79.1716 118 -79.1016 119 -78.5392 120 -78.6497 121 -78.9058 122 -78.6570 123 -78.1242 124 -78.6654 125 -78.0921 126 -78.4656 127 -78.4022 128 -78.5362 129 -78.1165 130 -78.2285 131 -78.3746 132 -77.8493 133 -78.7708 134 -78.4668 135 -78.8868 136 -78.7394 137 -78.9763 138 -79.1016 139 -78.6570 140 -78.6654 141 -42.6113 142 -42.2014 143 -41.8438 144 -42.2104 145 -41.8465 146 -42.0607 147 -41.4262 148 -41.5835 149 -42.3687 150 -42.3882 151 -41.7211 152 -41.8395 153 -41.8682 154 -42.0587 155 -41.7944 156 -41.2793 157 -42.6113 158 -42.0012 159 -42.3692 160 -42.2014 161 -42.0454 162 -42.4127 163 -41.5826 164 -42.1016 165 -42.8804 166 -42.0872 167 -42.0648 168 -41.8242 169 -41.6025 170 -42.2433 171 -41.8438 172 -42.5380 173 -42.2104 174 -42.1926 175 -41.4870 176 -43.0410 177 -42.1480 178 -40.9869 179 -41.8465 180 -42.0607 181 -41.4262 182 -41.8067 183 -41.5835 184 -42.3687 185 -42.3882 186 -42.3061 187 -41.7211 188 -41.8395 189 -41.8682 190 -42.2652 191 -42.0587 192 -41.7944 193 -41.2793 194 -42.3972 195 -42.0012 196 -42.3692 197 -42.5693 198 -42.0454 199 -42.4127 200 -42.7136 201 -41.5826 202 -42.1016 203 -42.8804 204 -42.1545 205 -42.0872 206 -42.0648 207 -41.8242 208 -41.9557 209 -41.6025 210 -42.2025 211 -42.2433 212 -42.2658 213 -42.5380 214 -42.1926 215 -41.4870 216 -43.0410 217 -42.1480 218 -40.9869 219 -41.8067 220 -42.3061 221 -42.2652 222 -42.3972 223 -42.5693 224 -42.7136 225 -42.1545 226 -41.9557 227 -42.2025 228 -42.2658 229 -39.1728 230 -38.5426 231 -38.7322 232 -38.6603 233 -38.7854 234 -39.1728 235 -39.0294 236 -38.5426 237 -38.7551 238 -38.7322 239 -38.6603 240 -38.7854 241 -38.7689 242 -39.0294 243 -38.7551 244 -38.7689 245 -96.5194 246 -96.3432 247 -96.9587 248 -96.6759 249 -96.7050 250 -96.5194 251 -97.3783 252 -96.3432 253 -97.2783 254 -96.9587 255 -96.6759 256 -96.7050 257 -96.1382 258 -97.3783 259 -97.2783 260 -96.1382 E-fermi : -3.3486 XC(G=0): -4.2013 alpha+bet : -3.4415 Fermi energy: -3.3485918665 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8786 2.00000 2 -31.8786 2.00000 3 -31.7488 2.00000 4 -31.7488 2.00000 5 -31.5145 2.00000 6 -31.5145 2.00000 7 -31.5007 2.00000 8 -31.5007 2.00000 9 -31.4903 2.00000 10 -31.4903 2.00000 11 -31.4612 2.00000 12 -31.4612 2.00000 13 -31.3815 2.00000 14 -31.3815 2.00000 15 -31.2640 2.00000 16 -31.2640 2.00000 17 -27.2722 2.00000 18 -27.2722 2.00000 19 -27.1900 2.00000 20 -27.1900 2.00000 21 -27.1451 2.00000 22 -27.1451 2.00000 23 -27.0473 2.00000 24 -27.0473 2.00000 25 -26.9297 2.00000 26 -26.9297 2.00000 27 -26.8575 2.00000 28 -26.8575 2.00000 29 -26.5139 2.00000 30 -26.5139 2.00000 31 -26.3648 2.00000 32 -26.3648 2.00000 33 -23.8063 2.00000 34 -23.8062 2.00000 35 -23.7787 2.00000 36 -23.7786 2.00000 37 -23.7180 2.00000 38 -23.7175 2.00000 39 -23.6416 2.00000 40 -23.6415 2.00000 41 -23.6304 2.00000 42 -23.6296 2.00000 43 -23.5500 2.00000 44 -23.5491 2.00000 45 -23.4971 2.00000 46 -23.4967 2.00000 47 -23.4872 2.00000 48 -23.4868 2.00000 49 -23.4295 2.00000 50 -23.4288 2.00000 51 -23.4119 2.00000 52 -23.4116 2.00000 53 -23.3723 2.00000 54 -23.3720 2.00000 55 -23.3102 2.00000 56 -23.3100 2.00000 57 -23.2728 2.00000 58 -23.2724 2.00000 59 -23.2073 2.00000 60 -23.2071 2.00000 61 -23.1852 2.00000 62 -23.1849 2.00000 63 -23.1802 2.00000 64 -23.1792 2.00000 65 -23.1707 2.00000 66 -23.1706 2.00000 67 -23.1245 2.00000 68 -23.1241 2.00000 69 -23.0991 2.00000 70 -23.0988 2.00000 71 -23.0425 2.00000 72 -23.0422 2.00000 73 -23.0220 2.00000 74 -23.0212 2.00000 75 -22.9948 2.00000 76 -22.9945 2.00000 77 -22.9746 2.00000 78 -22.9743 2.00000 79 -22.9689 2.00000 80 -22.9689 2.00000 81 -22.9597 2.00000 82 -22.9594 2.00000 83 -22.9244 2.00000 84 -22.9235 2.00000 85 -22.9169 2.00000 86 -22.9166 2.00000 87 -22.9006 2.00000 88 -22.9004 2.00000 89 -22.8856 2.00000 90 -22.8855 2.00000 91 -22.8661 2.00000 92 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0.322E-01 0.169E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.34923 15.13221 10.28841 0.022143 -0.019002 -0.002243 -0.38745 6.25709 12.69414 0.013814 0.003747 -0.009317 2.40379 2.39925 10.28841 0.022143 -0.019002 -0.002243 1.50863 10.09604 15.96958 0.012053 0.009300 -0.014943 5.87961 15.35360 9.77037 -0.008548 0.020602 0.023335 8.41353 7.56571 18.83406 0.000566 0.001311 -0.037639 3.74256 12.76945 12.80374 -0.003229 -0.004165 0.010732 -1.44200 18.99004 12.69414 0.013814 0.003747 -0.009317 8.08689 13.97134 18.89098 -0.000528 0.010353 -0.019026 0.45408 22.82899 15.96958 0.012053 0.009300 -0.014943 6.93417 2.62065 9.77037 -0.008548 0.020602 0.023335 6.20366 10.20889 15.93725 0.007887 0.008761 -0.016510 7.35897 20.29866 18.83406 0.000566 0.001311 -0.037639 4.79712 0.03650 12.80374 -0.003229 -0.004165 0.010732 9.14145 1.23839 18.89098 -0.000528 0.010353 -0.019026 5.14910 22.94184 15.93725 0.007887 0.008761 -0.016510 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0.80209 18.19846 14.08402 0.003113 0.000796 0.007669 7.12570 0.45325 20.51250 0.005493 0.000030 0.004874 7.69907 8.37805 11.85574 -0.001348 0.009474 -0.006421 0.01503 16.89480 13.64865 0.006447 0.015399 -0.010718 7.60810 1.95059 20.94281 0.006628 -0.000582 0.003736 2.60167 7.75047 16.59600 -0.007586 0.000902 0.023831 5.02312 17.64661 8.82130 0.035763 -0.034168 -0.030378 2.57800 5.55607 19.70639 -0.006090 -0.002892 0.030702 1.68858 8.25384 17.79217 -0.020695 0.000062 0.009353 6.43216 17.30702 8.26518 0.015910 0.019027 -0.001766 1.39969 5.34029 20.67305 -0.007153 0.007006 0.003371 8.69253 0.64988 10.69726 -0.008111 -0.009606 -0.014063 7.47219 10.67435 13.37331 -0.000089 0.014180 0.008851 -0.95036 15.23093 11.26002 -0.000441 -0.011162 -0.009016 7.16553 0.24256 10.58825 -0.006914 0.008364 0.016661 5.95663 10.87690 13.57958 -0.000567 -0.006907 -0.002518 -0.12757 14.51745 12.44842 0.007259 -0.032215 0.037212 1.06566 8.47383 11.80141 -0.006547 0.005778 -0.007369 6.72134 16.99205 13.81842 0.001166 0.009640 -0.014042 0.62893 1.18165 21.18946 -0.013083 -0.015222 0.018568 1.24483 8.31655 13.34197 -0.009724 0.008952 0.011507 6.34151 16.92160 12.29405 -0.005345 -0.007332 0.000253 0.94864 2.58315 20.57806 -0.001052 -0.023122 -0.003630 2.16821 8.20593 9.01372 -0.004853 0.005398 -0.009057 2.75196 7.18253 7.96457 -0.011211 -0.000865 0.006732 0.61045 24.34010 11.59715 0.002177 -0.001212 -0.004461 5.78097 14.22059 13.82724 0.003163 0.000675 -0.020000 0.29442 24.41458 13.12139 -0.004862 -0.005512 0.028042 6.30772 12.74204 13.72690 -0.010716 0.015066 0.002140 5.05666 19.17733 18.43408 0.004397 0.007613 0.001791 -0.10283 21.52393 19.88959 0.018970 -0.003737 0.006859 4.77561 20.74687 18.48839 0.005169 0.006895 -0.009385 0.24204 19.90201 19.89620 0.013206 -0.003277 0.011048 5.93589 19.83102 11.24725 -0.011049 -0.001365 -0.005064 1.85665 5.46550 14.08402 0.003113 0.000796 0.007669 6.07114 13.18620 20.51250 0.005493 0.000030 0.004874 0.61079 14.96011 17.75474 0.000181 -0.016600 0.002795 6.64452 21.11101 11.85574 -0.001348 0.009474 -0.006421 1.06959 4.16185 13.64865 0.006447 0.015399 -0.010718 6.55354 14.68354 20.94281 0.006628 -0.000582 0.003736 -0.19168 14.30954 16.53897 0.003615 -0.005468 0.013886 1.54711 20.48343 16.59600 -0.007586 0.000902 0.023831 6.07768 4.91366 8.82130 0.035763 -0.034168 -0.030378 1.52344 18.28903 19.70639 -0.006090 -0.002892 0.030702 4.79673 10.37989 18.24754 -0.005824 -0.011965 -0.003472 0.63403 20.98680 17.79217 -0.020695 0.000062 0.009353 7.48672 4.57406 8.26518 0.015910 0.019027 -0.001766 0.34513 18.07325 20.67305 -0.007153 0.007006 0.003371 6.26537 9.90967 18.47471 -0.008768 0.006752 0.006500 6.41763 23.40731 13.37331 -0.000089 0.014180 0.008851 0.10420 2.49797 11.26002 -0.000441 -0.011162 -0.009016 -0.50213 11.59801 15.36714 0.028182 -0.008769 -0.008604 4.90207 23.60985 13.57958 -0.000567 -0.006907 -0.002518 0.92699 1.78449 12.44842 0.007259 -0.032215 0.037212 0.64386 12.61511 15.01487 0.005131 -0.009508 0.007604 0.01110 21.20678 11.80141 -0.006547 0.005778 -0.007369 7.77590 4.25909 13.81842 0.001166 0.009640 -0.014042 -0.42563 13.91461 21.18946 -0.013083 -0.015222 0.018568 6.57691 14.57290 16.78539 0.008174 -0.022453 0.022002 0.19028 21.04951 13.34197 -0.009724 0.008952 0.011507 7.39607 4.18864 12.29405 -0.005345 -0.007332 0.000253 -0.10592 15.31611 20.57806 -0.001052 -0.023122 -0.003630 6.21118 13.05866 17.02086 -0.004824 -0.011387 -0.004319 1.11365 20.93889 9.01372 -0.004853 0.005398 -0.009057 5.07469 17.47743 16.89271 -0.011755 0.004719 0.016446 1.69740 19.91549 7.96457 -0.011211 -0.000865 0.006732 3.62912 17.96960 17.28561 -0.023179 0.011342 -0.000071 6.83553 1.48764 13.82724 0.003163 0.000675 -0.020000 7.36228 0.00908 13.72690 -0.010716 0.015066 0.002140 6.11121 6.44437 18.43408 0.004397 0.007613 0.001791 0.95173 8.79097 19.88959 0.018970 -0.003737 0.006859 5.83017 8.01391 18.48839 0.005169 0.006895 -0.009385 1.29660 7.16905 19.89620 0.013206 -0.003277 0.011048 1.66535 2.22715 17.75474 0.000181 -0.016600 0.002795 0.86287 1.57659 16.53897 0.003615 -0.005468 0.013886 3.74217 23.11284 18.24754 -0.005824 -0.011965 -0.003472 5.21081 22.64263 18.47471 -0.008768 0.006752 0.006500 -1.55669 24.33096 15.36714 0.028182 -0.008769 -0.008604 -0.41070 25.34806 15.01487 0.005131 -0.009508 0.007604 7.63146 1.83994 16.78539 0.008174 -0.022453 0.022002 7.26574 0.32571 17.02086 -0.004824 -0.011387 -0.004319 6.12925 4.74447 16.89271 -0.011755 0.004719 0.016446 4.68368 5.23664 17.28561 -0.023179 0.011342 -0.000071 8.87522 7.92394 9.19444 0.000307 0.007250 -0.006249 4.74061 9.91264 10.31627 -0.003171 -0.000649 -0.005765 5.80856 6.64622 14.09548 -0.000562 0.002335 0.006043 1.91233 18.99532 11.19179 -0.003549 0.005324 -0.008974 5.75544 2.54853 18.92186 0.006899 0.000729 0.003581 7.82066 20.65689 9.19444 0.000307 0.007250 -0.006249 -0.80004 17.44635 16.65869 0.000495 -0.004964 -0.002680 3.68605 22.64559 10.31627 -0.003171 -0.000649 -0.005765 2.80269 15.68035 15.33064 0.002071 0.003086 0.004004 4.75401 19.37917 14.09548 -0.000562 0.002335 0.006043 2.96689 6.26236 11.19179 -0.003549 0.005324 -0.008974 4.70088 15.28148 18.92186 0.006899 0.000729 0.003581 1.82999 12.68565 18.97333 0.000824 0.000935 0.014556 0.25452 4.71340 16.65869 0.000495 -0.004964 -0.002680 3.85725 2.94740 15.33064 0.002071 0.003086 0.004004 0.77543 25.41861 18.97333 0.000824 0.000935 0.014556 1.62951 9.72190 10.34948 0.000034 0.003848 -0.007073 7.72069 10.27978 11.25689 -0.006811 0.003686 -0.007506 3.08091 5.99227 15.62610 -0.000429 0.001443 0.010537 4.67783 19.65786 9.63959 -0.001386 -0.006199 -0.007012 2.84482 3.62224 18.37299 -0.007753 -0.001303 0.002500 0.57495 22.45485 10.34948 0.000034 0.003848 -0.007073 5.97465 16.14651 15.52672 -0.000762 0.005701 -0.007101 6.66613 23.01273 11.25689 -0.006811 0.003686 -0.007506 -0.15644 14.90998 14.53146 -0.002489 0.004383 -0.006958 2.02636 18.72522 15.62610 -0.000429 0.001443 0.010537 5.73239 6.92491 9.63959 -0.001386 -0.006199 -0.007012 1.79026 16.35519 18.37299 -0.007753 -0.001303 0.002500 4.56056 12.04380 19.99625 0.000109 -0.001178 0.001647 7.02921 3.41356 15.52672 -0.000762 0.005701 -0.007101 0.89812 2.17702 14.53146 -0.002489 0.004383 -0.006958 3.50600 24.77676 19.99625 0.000109 -0.001178 0.001647 ----------------------------------------------------------------------------------- total drift: -0.031890 0.044177 0.029778 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8092327636 eV energy without entropy= -1371.8092327636 energy(sigma->0) = -1371.80923276 d Force = 0.6742151E-03[ 0.818E-04, 0.127E-02] d Energy = 0.6605929E-03 0.136E-04 d Force = 0.4541601E+02[ 0.454E+02, 0.454E+02] d Ewald = 0.4541601E+02 0.224E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1509617E-02 (-0.1449190E+00) number of electron 1119.9999974 magnetization augmentation part 70.0569845 magnetization free energy = -0.135106011053E+04 energy without entropy= -0.135106011053E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3071192E-02 (-0.3353924E-02) number of electron 1119.9999974 magnetization augmentation part 70.0585276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9084 0.9084 free energy = -0.135106318172E+04 energy without entropy= -0.135106318172E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1463963E-03 (-0.6484189E-04) number of electron 1119.9999974 magnetization augmentation part 70.0575776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 1.0405 1.6904 free energy = -0.135106303532E+04 energy without entropy= -0.135106303532E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3489033E-04 (-0.5216475E-04) number of electron 1119.9999974 magnetization augmentation part 70.0568880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 1.9487 0.9511 0.9511 free energy = -0.135106300043E+04 energy without entropy= -0.135106300043E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.2041314E-05 (-0.9564856E-05) number of electron 1119.9999974 magnetization augmentation part 70.0568880 magnetization free energy = -0.135106300247E+04 energy without entropy= -0.135106300247E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3754 2 -42.6924 3 -43.3754 4 -42.7148 5 -42.8579 6 -43.0184 7 -42.6787 8 -42.6924 9 -42.6170 10 -42.7148 11 -42.8579 12 -42.9482 13 -43.0184 14 -42.6787 15 -42.6170 16 -42.9482 17 -98.0348 18 -98.7527 19 -98.7035 20 -98.1595 21 -98.0348 22 -98.5206 23 -98.7726 24 -98.7527 25 -98.7035 26 -98.1595 27 -98.8882 28 -98.5206 29 -98.7726 30 -98.5066 31 -98.8882 32 -98.5066 33 -77.6458 34 -77.8387 35 -77.8587 36 -77.1801 37 -78.8659 38 -77.6458 39 -78.0725 40 -78.4398 41 -78.2405 42 -78.4422 43 -77.6836 44 -78.2805 45 -78.3454 46 -77.4870 47 -78.3626 48 -78.0189 49 -77.9997 50 -77.8387 51 -78.2623 52 -78.3481 53 -77.8587 54 -78.1868 55 -78.5309 56 -78.3010 57 -78.2846 58 -77.8232 59 -77.1801 60 -77.8395 61 -78.0917 62 -78.5285 63 -78.5690 64 -78.8348 65 -78.6196 66 -78.4047 67 -78.4263 68 -78.1909 69 -78.8659 70 -78.7661 71 -79.1685 72 -78.5400 73 -78.6472 74 -78.9064 75 -78.1252 76 -78.0725 77 -78.4398 78 -78.0962 79 -78.2405 80 -78.4422 81 -77.6836 82 -78.4643 83 -78.2805 84 -78.3454 85 -77.4870 86 -78.4007 87 -78.3626 88 -78.0189 89 -77.9997 90 -78.5353 91 -78.2623 92 -78.3481 93 -78.1139 94 -78.1868 95 -78.5309 96 -78.2281 97 -78.3010 98 -78.2846 99 -77.8232 100 -78.3755 101 -77.8395 102 -78.0917 103 -77.8489 104 -78.5285 105 -78.7710 106 -78.4682 107 -78.8917 108 -78.5690 109 -78.8348 110 -78.6196 111 -78.7400 112 -78.4047 113 -78.4263 114 -78.1909 115 -78.9793 116 -78.7661 117 -79.1685 118 -79.1041 119 -78.5400 120 -78.6472 121 -78.9064 122 -78.6598 123 -78.1252 124 -78.6638 125 -78.0962 126 -78.4643 127 -78.4007 128 -78.5353 129 -78.1139 130 -78.2281 131 -78.3755 132 -77.8489 133 -78.7710 134 -78.4682 135 -78.8917 136 -78.7400 137 -78.9793 138 -79.1041 139 -78.6598 140 -78.6638 141 -42.6077 142 -42.1958 143 -41.8450 144 -42.2052 145 -41.8502 146 -42.0577 147 -41.4252 148 -41.5779 149 -42.3715 150 -42.3860 151 -41.7180 152 -41.8472 153 -41.8797 154 -42.0450 155 -41.7950 156 -41.2827 157 -42.6077 158 -42.0047 159 -42.3667 160 -42.1958 161 -42.0447 162 -42.4030 163 -41.5819 164 -42.1013 165 -42.8725 166 -42.0880 167 -42.0607 168 -41.8312 169 -41.6011 170 -42.2479 171 -41.8450 172 -42.5392 173 -42.2052 174 -42.1939 175 -41.4901 176 -43.0445 177 -42.1466 178 -40.9881 179 -41.8502 180 -42.0577 181 -41.4252 182 -41.8099 183 -41.5779 184 -42.3715 185 -42.3860 186 -42.3092 187 -41.7180 188 -41.8472 189 -41.8797 190 -42.2680 191 -42.0450 192 -41.7950 193 -41.2827 194 -42.4026 195 -42.0047 196 -42.3667 197 -42.5755 198 -42.0447 199 -42.4030 200 -42.7152 201 -41.5819 202 -42.1013 203 -42.8725 204 -42.1670 205 -42.0880 206 -42.0607 207 -41.8312 208 -41.9537 209 -41.6011 210 -42.2068 211 -42.2479 212 -42.2599 213 -42.5392 214 -42.1939 215 -41.4901 216 -43.0445 217 -42.1466 218 -40.9881 219 -41.8099 220 -42.3092 221 -42.2680 222 -42.4026 223 -42.5755 224 -42.7152 225 -42.1670 226 -41.9537 227 -42.2068 228 -42.2599 229 -39.1721 230 -38.5415 231 -38.7313 232 -38.6602 233 -38.7844 234 -39.1721 235 -39.0281 236 -38.5415 237 -38.7545 238 -38.7313 239 -38.6602 240 -38.7844 241 -38.7686 242 -39.0281 243 -38.7545 244 -38.7686 245 -96.5193 246 -96.3418 247 -96.9577 248 -96.6739 249 -96.7034 250 -96.5193 251 -97.3753 252 -96.3418 253 -97.2772 254 -96.9577 255 -96.6739 256 -96.7034 257 -96.1371 258 -97.3753 259 -97.2772 260 -96.1371 E-fermi : -3.3484 XC(G=0): -4.1991 alpha+bet : -3.4415 Fermi energy: -3.3483835707 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8779 2.00000 2 -31.8779 2.00000 3 -31.7475 2.00000 4 -31.7475 2.00000 5 -31.5135 2.00000 6 -31.5135 2.00000 7 -31.5002 2.00000 8 -31.5002 2.00000 9 -31.4896 2.00000 10 -31.4896 2.00000 11 -31.4602 2.00000 12 -31.4602 2.00000 13 -31.3814 2.00000 14 -31.3814 2.00000 15 -31.2629 2.00000 16 -31.2629 2.00000 17 -27.2718 2.00000 18 -27.2718 2.00000 19 -27.1905 2.00000 20 -27.1904 2.00000 21 -27.1457 2.00000 22 -27.1457 2.00000 23 -27.0448 2.00000 24 -27.0448 2.00000 25 -26.9288 2.00000 26 -26.9288 2.00000 27 -26.8562 2.00000 28 -26.8562 2.00000 29 -26.5108 2.00000 30 -26.5108 2.00000 31 -26.3635 2.00000 32 -26.3634 2.00000 33 -23.8014 2.00000 34 -23.8014 2.00000 35 -23.7817 2.00000 36 -23.7816 2.00000 37 -23.7207 2.00000 38 -23.7202 2.00000 39 -23.6431 2.00000 40 -23.6430 2.00000 41 -23.6306 2.00000 42 -23.6299 2.00000 43 -23.5555 2.00000 44 -23.5546 2.00000 45 -23.4964 2.00000 46 -23.4960 2.00000 47 -23.4820 2.00000 48 -23.4817 2.00000 49 -23.4290 2.00000 50 -23.4280 2.00000 51 -23.4150 2.00000 52 -23.4150 2.00000 53 -23.3711 2.00000 54 -23.3708 2.00000 55 -23.3135 2.00000 56 -23.3134 2.00000 57 -23.2738 2.00000 58 -23.2734 2.00000 59 -23.2075 2.00000 60 -23.2074 2.00000 61 -23.1881 2.00000 62 -23.1877 2.00000 63 -23.1787 2.00000 64 -23.1777 2.00000 65 -23.1689 2.00000 66 -23.1689 2.00000 67 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-0.000789 6.43100 17.30737 8.26412 0.006375 0.010782 -0.001341 1.39909 5.34069 20.67249 -0.012679 0.000202 0.007155 8.69207 0.65149 10.69651 -0.008495 -0.012353 -0.010626 7.47273 10.67595 13.37300 0.001225 0.011772 0.005224 -0.95138 15.23179 11.26063 -0.001685 -0.010253 -0.011762 7.16412 0.24446 10.58876 -0.002810 0.005612 0.017941 5.95672 10.87677 13.57877 0.004161 -0.006093 -0.000819 -0.12869 14.51719 12.44886 0.005156 -0.029405 0.010339 1.06470 8.47413 11.80124 -0.004396 0.005883 -0.004967 6.72129 16.99182 13.81830 0.001747 0.007813 -0.005766 0.62928 1.18179 21.19020 -0.000508 -0.006527 -0.006554 1.24368 8.31620 13.34229 -0.010653 0.007876 0.005910 6.34178 16.92114 12.29405 0.002420 -0.000560 0.005387 0.94957 2.58216 20.57835 0.000765 0.000243 -0.002734 2.16708 8.20578 9.01193 -0.006480 -0.002079 -0.010396 2.74771 7.18213 7.96154 -0.000537 -0.003423 -0.004445 0.61102 24.34017 11.59758 0.000917 -0.002397 -0.006977 5.78092 14.22063 13.82675 0.003357 0.002518 -0.017594 0.29501 24.41422 13.12213 0.002447 0.003970 0.013677 6.30721 12.74192 13.72681 -0.006103 0.010875 0.005310 5.05796 19.17749 18.43389 0.002548 0.001991 -0.000827 -0.10423 21.52180 19.89414 0.017856 -0.004409 0.002994 4.77704 20.74708 18.48786 0.010929 0.001003 -0.007270 0.24425 19.90142 19.89354 0.008777 -0.006556 0.012383 5.93549 19.83008 11.24677 -0.018880 -0.005560 -0.012976 1.85702 5.46504 14.08382 -0.001568 -0.000180 0.002560 6.07214 13.18631 20.51357 0.002111 0.003563 0.007607 0.61095 14.96015 17.75551 0.005574 -0.007715 0.000357 6.64367 21.11034 11.85505 -0.002345 -0.006085 -0.004524 1.06989 4.16187 13.64820 0.003688 0.004136 -0.009180 6.55512 14.68443 20.94322 -0.000174 0.000281 0.005441 -0.19154 14.30928 16.53938 0.004605 -0.000425 0.003841 1.54589 20.48184 16.59999 -0.007066 0.002921 0.020904 6.07724 4.91441 8.81922 0.014740 -0.012408 -0.017582 1.52372 18.28853 19.70763 0.013392 -0.020403 0.005177 4.79610 10.37821 18.24672 -0.004380 -0.014631 -0.007947 0.63694 20.99051 17.79772 -0.013910 0.003432 -0.000789 7.48556 4.57441 8.26412 0.006375 0.010782 -0.001341 0.34453 18.07365 20.67249 -0.012679 0.000202 0.007155 6.26476 9.91044 18.47523 -0.000612 0.007225 0.007712 6.41817 23.40890 13.37300 0.001225 0.011772 0.005224 0.10318 2.49884 11.26063 -0.001685 -0.010253 -0.011762 -0.50121 11.59661 15.36647 0.015499 -0.007470 -0.004327 4.90216 23.60972 13.57877 0.004161 -0.006093 -0.000819 0.92587 1.78424 12.44886 0.005156 -0.029405 0.010339 0.64475 12.61404 15.01554 0.004123 -0.007897 0.007620 0.01014 21.20709 11.80124 -0.004396 0.005883 -0.004967 7.77585 4.25886 13.81830 0.001747 0.007813 -0.005766 -0.42528 13.91475 21.19020 -0.000508 -0.006527 -0.006554 6.57778 14.57199 16.78556 0.004396 0.007899 -0.000103 0.18912 21.04916 13.34229 -0.010653 0.007876 0.005910 7.39634 4.18818 12.29405 0.002420 -0.000560 0.005387 -0.10498 15.31511 20.57835 0.000765 0.000243 -0.002734 6.21158 13.05867 17.02136 -0.000954 -0.005751 0.000158 1.11252 20.93873 9.01193 -0.006480 -0.002079 -0.010396 5.07498 17.47728 16.89301 -0.003304 -0.003036 -0.001498 1.69315 19.91508 7.96154 -0.000537 -0.003423 -0.004445 3.62898 17.96945 17.28634 -0.002780 0.007117 0.004214 6.83548 1.48768 13.82675 0.003357 0.002518 -0.017594 7.36177 0.00897 13.72681 -0.006103 0.010875 0.005310 6.11252 6.44454 18.43389 0.002548 0.001991 -0.000827 0.95033 8.78885 19.89414 0.017856 -0.004409 0.002994 5.83160 8.01413 18.48786 0.010929 0.001003 -0.007270 1.29880 7.16846 19.89354 0.008777 -0.006556 0.012383 1.66551 2.22719 17.75551 0.005574 -0.007715 0.000357 0.86302 1.57633 16.53938 0.004605 -0.000425 0.003841 3.74154 23.11116 18.24672 -0.004380 -0.014631 -0.007947 5.21020 22.64340 18.47523 -0.000612 0.007225 0.007712 -1.55577 24.32956 15.36647 0.015499 -0.007470 -0.004327 -0.40981 25.34699 15.01554 0.004123 -0.007897 0.007620 7.63234 1.83904 16.78556 0.004396 0.007899 -0.000103 7.26614 0.32572 17.02136 -0.000954 -0.005751 0.000158 6.12954 4.74432 16.89301 -0.003304 -0.003036 -0.001498 4.68354 5.23649 17.28634 -0.002780 0.007117 0.004214 8.87419 7.92373 9.19404 0.001090 0.008293 -0.005726 4.74026 9.91270 10.31571 -0.002266 -0.000013 -0.005199 5.80800 6.64612 14.09622 -0.000256 0.002331 0.005005 1.91196 18.99636 11.19037 -0.003510 0.004480 -0.008283 5.75588 2.54835 18.92205 0.007561 0.001106 0.004617 7.81964 20.65668 9.19404 0.001090 0.008293 -0.005726 -0.79990 17.44612 16.65830 0.000015 -0.005394 -0.002246 3.68570 22.64565 10.31571 -0.002266 -0.000013 -0.005199 2.80249 15.68080 15.33069 0.003481 0.001810 0.004979 4.75344 19.37907 14.09622 -0.000256 0.002331 0.005005 2.96651 6.26340 11.19037 -0.003510 0.004480 -0.008283 4.70132 15.28130 18.92205 0.007561 0.001106 0.004617 1.83064 12.68533 18.97387 0.000559 0.002549 0.014539 0.25466 4.71317 16.65830 0.000015 -0.005394 -0.002246 3.85705 2.94785 15.33069 0.003481 0.001810 0.004979 0.77608 25.41828 18.97387 0.000559 0.002549 0.014539 1.63001 9.72110 10.34944 -0.000656 0.004046 -0.007626 7.72028 10.27957 11.25581 -0.006576 -0.000068 -0.005647 3.07968 5.99212 15.62726 0.000506 0.001425 0.009520 4.67747 19.65766 9.63785 -0.002137 -0.003575 -0.006381 2.84502 3.62240 18.37372 -0.005812 -0.002009 0.002656 0.57545 22.45405 10.34944 -0.000656 0.004046 -0.007626 5.97484 16.14701 15.52697 -0.001242 0.004461 -0.009097 6.66572 23.01252 11.25581 -0.006576 -0.000068 -0.005647 -0.15602 14.90959 14.53210 -0.002019 0.003872 -0.010085 2.02512 18.72507 15.62726 0.000506 0.001425 0.009520 5.73203 6.92470 9.63785 -0.002137 -0.003575 -0.006381 1.79046 16.35536 18.37372 -0.005812 -0.002009 0.002656 4.56141 12.04393 19.99749 -0.000018 -0.001893 0.000190 7.02940 3.41406 15.52697 -0.001242 0.004461 -0.009097 0.89854 2.17663 14.53210 -0.002019 0.003872 -0.010085 3.50685 24.77688 19.99749 -0.000018 -0.001893 0.000190 ----------------------------------------------------------------------------------- total drift: -0.040923 0.041599 0.015569 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8114406986 eV energy without entropy= -1371.8114406986 energy(sigma->0) = -1371.81144070 d Force = 0.2227933E-02[ 0.151E-02, 0.294E-02] d Energy = 0.2207935E-02 0.200E-04 d Force = 0.4588801E+02[ 0.459E+02, 0.459E+02] d Ewald = 0.4588801E+02-0.203E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002208 1 .order -0.002228 -0.002945 -0.001511 (g-gl).g = 0.724E-02 g.g = 0.786E-02 gl.gl = 0.825E-02 g(Force) = 0.786E-02 g(Stress)= 0.000E+00 ortho = 0.262E-03 gamma = 0.87770 trial = 0.36418 opt step = 0.74815 (harmonic = 0.74815) maximal distance =0.01139889 next E = -1371.812257 (d E = -0.00302) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1451499E-03 (-0.1610253E+00) number of electron 1119.9999972 magnetization augmentation part 70.0573012 magnetization free energy = -0.135106285528E+04 energy without entropy= -0.135106285528E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3399258E-02 (-0.3714230E-02) number of electron 1119.9999972 magnetization augmentation part 70.0588654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9139 0.9139 free energy = -0.135106625454E+04 energy without entropy= -0.135106625454E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1644750E-03 (-0.7218494E-04) number of electron 1119.9999972 magnetization augmentation part 70.0578575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 1.0380 1.7014 free energy = -0.135106609006E+04 energy without entropy= -0.135106609006E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4141672E-04 (-0.5764026E-04) number of electron 1119.9999972 magnetization augmentation part 70.0571502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2884 1.9649 0.9501 0.9501 free energy = -0.135106604865E+04 energy without entropy= -0.135106604865E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1595807E-05 (-0.1060795E-04) number of electron 1119.9999972 magnetization augmentation part 70.0575451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 2.3993 1.0326 1.0326 0.8411 free energy = -0.135106605024E+04 energy without entropy= -0.135106605024E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.6567381E-05 (-0.2327057E-05) number of electron 1119.9999972 magnetization augmentation part 70.0575451 magnetization free energy = -0.135106605681E+04 energy without entropy= -0.135106605681E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3710 2 -42.6905 3 -43.3710 4 -42.7157 5 -42.8558 6 -43.0198 7 -42.6784 8 -42.6905 9 -42.6185 10 -42.7157 11 -42.8558 12 -42.9476 13 -43.0198 14 -42.6784 15 -42.6185 16 -42.9476 17 -98.0337 18 -98.7524 19 -98.7025 20 -98.1591 21 -98.0337 22 -98.5211 23 -98.7721 24 -98.7524 25 -98.7025 26 -98.1591 27 -98.8880 28 -98.5211 29 -98.7721 30 -98.5071 31 -98.8880 32 -98.5071 33 -77.6459 34 -77.8339 35 -77.8563 36 -77.1826 37 -78.8603 38 -77.6459 39 -78.0721 40 -78.4394 41 -78.2439 42 -78.4360 43 -77.6818 44 -78.2809 45 -78.3411 46 -77.4848 47 -78.3608 48 -78.0274 49 -78.0016 50 -77.8339 51 -78.2630 52 -78.3474 53 -77.8563 54 -78.1917 55 -78.5334 56 -78.2978 57 -78.2809 58 -77.8219 59 -77.1826 60 -77.8351 61 -78.0880 62 -78.5287 63 -78.5673 64 -78.8333 65 -78.6171 66 -78.3993 67 -78.4285 68 -78.1952 69 -78.8603 70 -78.7680 71 -79.1645 72 -78.5407 73 -78.6438 74 -78.9070 75 -78.1270 76 -78.0721 77 -78.4394 78 -78.1009 79 -78.2439 80 -78.4360 81 -77.6818 82 -78.4627 83 -78.2809 84 -78.3411 85 -77.4848 86 -78.4001 87 -78.3608 88 -78.0274 89 -78.0016 90 -78.5345 91 -78.2630 92 -78.3474 93 -78.1108 94 -78.1917 95 -78.5334 96 -78.2279 97 -78.2978 98 -78.2809 99 -77.8219 100 -78.3768 101 -77.8351 102 -78.0880 103 -77.8490 104 -78.5287 105 -78.7712 106 -78.4699 107 -78.8972 108 -78.5673 109 -78.8333 110 -78.6171 111 -78.7400 112 -78.3993 113 -78.4285 114 -78.1952 115 -78.9827 116 -78.7680 117 -79.1645 118 -79.1075 119 -78.5407 120 -78.6438 121 -78.9070 122 -78.6628 123 -78.1270 124 -78.6614 125 -78.1009 126 -78.4627 127 -78.4001 128 -78.5345 129 -78.1108 130 -78.2279 131 -78.3768 132 -77.8490 133 -78.7712 134 -78.4699 135 -78.8972 136 -78.7400 137 -78.9827 138 -79.1075 139 -78.6628 140 -78.6614 141 -42.6034 142 -42.1894 143 -41.8466 144 -42.2003 145 -41.8534 146 -42.0539 147 -41.4237 148 -41.5716 149 -42.3740 150 -42.3827 151 -41.7144 152 -41.8557 153 -41.8920 154 -42.0302 155 -41.7961 156 -41.2861 157 -42.6034 158 -42.0087 159 -42.3631 160 -42.1894 161 -42.0445 162 -42.3918 163 -41.5814 164 -42.0997 165 -42.8638 166 -42.0892 167 -42.0553 168 -41.8381 169 -41.6002 170 -42.2531 171 -41.8466 172 -42.5404 173 -42.2003 174 -42.1953 175 -41.4933 176 -43.0479 177 -42.1456 178 -40.9899 179 -41.8534 180 -42.0539 181 -41.4237 182 -41.8130 183 -41.5716 184 -42.3740 185 -42.3827 186 -42.3124 187 -41.7144 188 -41.8557 189 -41.8920 190 -42.2715 191 -42.0302 192 -41.7961 193 -41.2861 194 -42.4089 195 -42.0087 196 -42.3631 197 -42.5832 198 -42.0445 199 -42.3918 200 -42.7180 201 -41.5814 202 -42.0997 203 -42.8638 204 -42.1800 205 -42.0892 206 -42.0553 207 -41.8381 208 -41.9517 209 -41.6002 210 -42.2105 211 -42.2531 212 -42.2530 213 -42.5404 214 -42.1953 215 -41.4933 216 -43.0479 217 -42.1456 218 -40.9899 219 -41.8130 220 -42.3124 221 -42.2715 222 -42.4089 223 -42.5832 224 -42.7180 225 -42.1800 226 -41.9517 227 -42.2105 228 -42.2530 229 -39.1715 230 -38.5400 231 -38.7293 232 -38.6599 233 -38.7824 234 -39.1715 235 -39.0260 236 -38.5400 237 -38.7533 238 -38.7293 239 -38.6599 240 -38.7824 241 -38.7684 242 -39.0260 243 -38.7533 244 -38.7684 245 -96.5191 246 -96.3403 247 -96.9560 248 -96.6718 249 -96.7016 250 -96.5191 251 -97.3716 252 -96.3403 253 -97.2755 254 -96.9560 255 -96.6718 256 -96.7016 257 -96.1358 258 -97.3716 259 -97.2755 260 -96.1358 E-fermi : -3.3482 XC(G=0): -4.1981 alpha+bet : -3.4415 Fermi energy: -3.3481745881 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8773 2.00000 2 -31.8773 2.00000 3 -31.7454 2.00000 4 -31.7454 2.00000 5 -31.5118 2.00000 6 -31.5118 2.00000 7 -31.4997 2.00000 8 -31.4997 2.00000 9 -31.4883 2.00000 10 -31.4883 2.00000 11 -31.4582 2.00000 12 -31.4582 2.00000 13 -31.3810 2.00000 14 -31.3810 2.00000 15 -31.2615 2.00000 16 -31.2615 2.00000 17 -27.2718 2.00000 18 -27.2718 2.00000 19 -27.1905 2.00000 20 -27.1905 2.00000 21 -27.1466 2.00000 22 -27.1466 2.00000 23 -27.0421 2.00000 24 -27.0421 2.00000 25 -26.9282 2.00000 26 -26.9282 2.00000 27 -26.8551 2.00000 28 -26.8551 2.00000 29 -26.5071 2.00000 30 -26.5071 2.00000 31 -26.3620 2.00000 32 -26.3620 2.00000 33 -23.7964 2.00000 34 -23.7963 2.00000 35 -23.7849 2.00000 36 -23.7848 2.00000 37 -23.7239 2.00000 38 -23.7235 2.00000 39 -23.6448 2.00000 40 -23.6447 2.00000 41 -23.6307 2.00000 42 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0.360E-01 0.336E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.34821 15.13231 10.28941 0.005203 -0.014338 -0.001536 -0.38656 6.25669 12.69261 0.002247 -0.004034 -0.003579 2.40277 2.39935 10.28941 0.005203 -0.014338 -0.001536 1.50965 10.09490 15.97058 0.015949 0.003147 -0.008559 5.87647 15.35632 9.77017 0.003618 0.004584 0.004642 8.41582 7.56564 18.83195 0.010423 -0.003307 -0.033454 3.74233 12.76985 12.80469 0.000150 -0.001896 -0.002179 -1.44112 18.98964 12.69261 0.002247 -0.004034 -0.003579 8.08772 13.97088 18.89075 0.000037 0.016501 -0.003920 0.45509 22.82785 15.97058 0.015949 0.003147 -0.008559 6.93102 2.62337 9.77017 0.003618 0.004584 0.004642 6.20417 10.20820 15.93491 0.014097 0.018719 -0.001457 7.36126 20.29860 18.83195 0.010423 -0.003307 -0.033454 4.79688 0.03689 12.80469 0.000150 -0.001896 -0.002179 9.14228 1.23793 18.89075 0.000037 0.016501 -0.003920 5.14961 22.94115 15.93491 0.014097 0.018719 -0.001457 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0.002368 0.005967 0.002900 0.62966 1.18194 21.19098 0.012710 0.002684 -0.033027 1.24246 8.31584 13.34262 -0.011299 0.006911 -0.000028 6.34206 16.92065 12.29405 0.010866 0.006578 0.010741 0.95056 2.58111 20.57866 0.002819 0.024762 -0.002004 2.16589 8.20561 9.01005 -0.008260 -0.009813 -0.011809 2.74323 7.18170 7.95835 0.010322 -0.005890 -0.016122 0.61162 24.34023 11.59803 -0.000420 -0.003598 -0.009858 5.78088 14.22067 13.82624 0.003647 0.004682 -0.015103 0.29564 24.41384 13.12290 0.010105 0.013990 -0.001617 6.30667 12.74180 13.72671 -0.000921 0.006555 0.008662 5.05933 19.17766 18.43369 0.000447 -0.004069 -0.003734 -0.10570 21.51957 19.89894 0.015577 -0.009422 -0.003243 4.77855 20.74731 18.48731 0.017063 -0.005218 -0.005311 0.24657 19.90080 19.89073 0.004617 -0.010448 0.013449 5.93508 19.82909 11.24625 -0.027299 -0.010136 -0.021506 1.85741 5.46455 14.08361 -0.006452 -0.001254 -0.002868 6.07320 13.18642 20.51471 -0.001512 0.007248 0.010310 0.61112 14.96019 17.75631 0.011449 0.001940 -0.002242 6.64279 21.10963 11.85432 -0.003522 -0.022449 -0.002533 1.07022 4.16190 13.64772 0.000706 -0.007591 -0.007672 6.55678 14.68537 20.94366 -0.007143 0.001584 0.007275 -0.19138 14.30901 16.53981 0.005554 0.005127 -0.006866 1.54459 20.48016 16.60419 -0.006669 0.005430 0.018258 6.07677 4.91520 8.81704 -0.007369 0.010828 -0.004097 1.52401 18.28801 19.70894 0.034180 -0.038942 -0.021818 4.79544 10.37644 18.24585 -0.002975 -0.016980 -0.012428 0.64001 20.99443 17.80357 -0.005985 0.007762 -0.012383 7.48435 4.57478 8.26301 -0.003884 0.001992 -0.000896 0.34389 18.07408 20.67190 -0.018528 -0.007003 0.011171 6.26412 9.91125 18.47578 0.007655 0.007893 0.008925 6.41874 23.41058 13.37267 0.002812 0.009269 0.001236 0.10210 2.49975 11.26127 -0.002850 -0.009534 -0.014686 -0.50023 11.59513 15.36577 0.001779 -0.006083 0.000741 4.90225 23.60958 13.57791 0.009141 -0.005237 0.000792 0.92469 1.78396 12.44933 0.002883 -0.026361 -0.018021 0.64569 12.61291 15.01623 0.003096 -0.006246 0.007460 0.00913 21.20741 11.80106 -0.002150 0.005787 -0.002431 7.77578 4.25861 13.81817 0.002368 0.005967 0.002900 -0.42490 13.91490 21.19098 0.012710 0.002684 -0.033027 6.57871 14.57104 16.78574 0.000549 0.039944 -0.023532 0.18790 21.04879 13.34262 -0.011299 0.006911 -0.000028 7.39662 4.18769 12.29405 0.010866 0.006578 0.010741 -0.10400 15.31406 20.57866 0.002819 0.024762 -0.002004 6.21200 13.05868 17.02189 0.003144 0.000578 0.004952 1.11134 20.93857 9.01005 -0.008260 -0.009813 -0.011809 5.07529 17.47712 16.89333 0.005796 -0.011284 -0.020610 1.68867 19.91465 7.95835 0.010322 -0.005890 -0.016122 3.62884 17.96928 17.28712 0.018591 0.002713 0.008651 6.83544 1.48772 13.82624 0.003647 0.004682 -0.015103 7.36123 0.00885 13.72671 -0.000921 0.006555 0.008662 6.11389 6.44471 18.43369 0.000447 -0.004069 -0.003734 0.94886 8.78661 19.89894 0.015577 -0.009422 -0.003243 5.83311 8.01436 18.48731 0.017063 -0.005218 -0.005311 1.30112 7.16785 19.89073 0.004617 -0.010448 0.013449 1.66567 2.22724 17.75631 0.011449 0.001940 -0.002242 0.86318 1.57606 16.53981 0.005554 0.005127 -0.006866 3.74088 23.10939 18.24585 -0.002975 -0.016980 -0.012428 5.20956 22.64421 18.47578 0.007655 0.007893 0.008925 -1.55479 24.32808 15.36577 0.001779 -0.006083 0.000741 -0.40887 25.34587 15.01623 0.003096 -0.006246 0.007460 7.63327 1.83808 16.78574 0.000549 0.039944 -0.023532 7.26655 0.32572 17.02189 0.003144 0.000578 0.004952 6.12984 4.74417 16.89333 0.005796 -0.011284 -0.020610 4.68340 5.23633 17.28712 0.018591 0.002713 0.008651 8.87311 7.92351 9.19362 0.001031 0.009772 -0.004935 4.73989 9.91277 10.31512 -0.001376 0.000026 -0.004644 5.80741 6.64602 14.09700 -0.000053 0.002144 0.004471 1.91156 18.99746 11.18887 -0.002797 0.002898 -0.008654 5.75635 2.54816 18.92224 0.008125 0.001709 0.005721 7.81855 20.65646 9.19362 0.001031 0.009772 -0.004935 -0.79975 17.44588 16.65789 -0.000742 -0.005844 -0.002033 3.68533 22.64572 10.31512 -0.001376 0.000026 -0.004644 2.80227 15.68128 15.33074 0.005186 0.000836 0.005874 4.75285 19.37897 14.09700 -0.000053 0.002144 0.004471 2.96612 6.26451 11.18887 -0.002797 0.002898 -0.008654 4.70179 15.28111 18.92224 0.008125 0.001709 0.005721 1.83132 12.68498 18.97445 0.001131 0.003306 0.015532 0.25481 4.71292 16.65789 -0.000742 -0.005844 -0.002033 3.85683 2.94832 15.33074 0.005186 0.000836 0.005874 0.77676 25.41794 18.97445 0.001131 0.003306 0.015532 1.63054 9.72026 10.34940 -0.001562 0.004510 -0.007720 7.71985 10.27935 11.25468 -0.005961 -0.003975 -0.003866 3.07838 5.99196 15.62848 0.002615 0.002309 0.008253 4.67709 19.65744 9.63602 -0.002134 -0.002289 -0.005366 2.84524 3.62258 18.37449 -0.005631 -0.001947 0.003452 0.57599 22.45321 10.34940 -0.001562 0.004510 -0.007720 5.97504 16.14754 15.52722 -0.001924 0.002332 -0.010869 6.66529 23.01230 11.25468 -0.005961 -0.003975 -0.003866 -0.15557 14.90918 14.53278 -0.003384 0.002874 -0.012879 2.02382 18.72492 15.62848 0.002615 0.002309 0.008253 5.73164 6.92449 9.63602 -0.002134 -0.002289 -0.005366 1.79068 16.35553 18.37449 -0.005631 -0.001947 0.003452 4.56231 12.04406 19.99881 -0.000001 -0.002947 0.000189 7.02960 3.41458 15.52722 -0.001924 0.002332 -0.010869 0.89899 2.17622 14.53278 -0.003384 0.002874 -0.012879 3.50775 24.77702 19.99881 -0.000001 -0.002947 0.000189 ----------------------------------------------------------------------------------- total drift: -0.058041 0.025985 0.017687 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8121852018 eV energy without entropy= -1371.8121852018 energy(sigma->0) = -1371.81218520 d Force = 0.7099849E-03[-0.173E-03, 0.159E-02] d Energy = 0.7445032E-03-0.345E-04 d Force = 0.4842747E+02[ 0.485E+02, 0.484E+02] d Ewald = 0.4842748E+02-0.871E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1089171E-02 (-0.1537188E+00) number of electron 1119.9999970 magnetization augmentation part 70.0611530 magnetization free energy = -0.135106713941E+04 energy without entropy= -0.135106713941E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3258386E-02 (-0.3569957E-02) number of electron 1119.9999970 magnetization augmentation part 70.0606937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9482 0.9482 free energy = -0.135107039780E+04 energy without entropy= -0.135107039780E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1682663E-03 (-0.7084387E-04) number of electron 1119.9999970 magnetization augmentation part 70.0607482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 1.0444 1.7377 free energy = -0.135107022953E+04 energy without entropy= -0.135107022953E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3785943E-04 (-0.5214385E-04) number of electron 1119.9999970 magnetization augmentation part 70.0610509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 2.0316 0.9975 0.9975 free energy = -0.135107019167E+04 energy without entropy= -0.135107019167E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.2959103E-05 (-0.1080684E-04) number of electron 1119.9999970 magnetization augmentation part 70.0610443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 2.4209 1.0670 1.0670 0.8227 free energy = -0.135107019463E+04 energy without entropy= -0.135107019463E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.6244387E-05 (-0.1714928E-05) number of electron 1119.9999970 magnetization augmentation part 70.0610443 magnetization free energy = -0.135107020088E+04 energy without entropy= -0.135107020088E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3722 2 -42.6940 3 -43.3722 4 -42.7130 5 -42.8565 6 -43.0196 7 -42.6829 8 -42.6940 9 -42.6180 10 -42.7130 11 -42.8565 12 -42.9485 13 -43.0196 14 -42.6829 15 -42.6180 16 -42.9485 17 -98.0325 18 -98.7520 19 -98.7019 20 -98.1575 21 -98.0325 22 -98.5210 23 -98.7737 24 -98.7520 25 -98.7019 26 -98.1575 27 -98.8859 28 -98.5210 29 -98.7737 30 -98.5069 31 -98.8859 32 -98.5069 33 -77.6465 34 -77.8336 35 -77.8635 36 -77.1717 37 -78.8579 38 -77.6465 39 -78.0720 40 -78.4388 41 -78.2410 42 -78.4381 43 -77.6852 44 -78.2816 45 -78.3441 46 -77.4819 47 -78.3620 48 -78.0172 49 -77.9976 50 -77.8336 51 -78.2652 52 -78.3491 53 -77.8635 54 -78.1864 55 -78.5348 56 -78.3001 57 -78.2851 58 -77.8216 59 -77.1717 60 -77.8405 61 -78.0946 62 -78.5309 63 -78.5691 64 -78.8360 65 -78.6133 66 -78.3929 67 -78.4279 68 -78.1992 69 -78.8579 70 -78.7726 71 -79.1660 72 -78.5422 73 -78.6466 74 -78.9063 75 -78.1296 76 -78.0720 77 -78.4388 78 -78.0987 79 -78.2410 80 -78.4381 81 -77.6852 82 -78.4608 83 -78.2816 84 -78.3441 85 -77.4819 86 -78.3985 87 -78.3620 88 -78.0172 89 -77.9976 90 -78.5345 91 -78.2652 92 -78.3491 93 -78.1149 94 -78.1864 95 -78.5348 96 -78.2275 97 -78.3001 98 -78.2851 99 -77.8216 100 -78.3716 101 -77.8405 102 -78.0946 103 -77.8477 104 -78.5309 105 -78.7750 106 -78.4699 107 -78.8985 108 -78.5691 109 -78.8360 110 -78.6133 111 -78.7405 112 -78.3929 113 -78.4279 114 -78.1992 115 -78.9845 116 -78.7726 117 -79.1660 118 -79.1100 119 -78.5422 120 -78.6466 121 -78.9063 122 -78.6640 123 -78.1296 124 -78.6608 125 -78.0987 126 -78.4608 127 -78.3985 128 -78.5345 129 -78.1149 130 -78.2275 131 -78.3716 132 -77.8477 133 -78.7750 134 -78.4699 135 -78.8985 136 -78.7405 137 -78.9845 138 -79.1100 139 -78.6640 140 -78.6608 141 -42.6014 142 -42.1879 143 -41.8456 144 -42.2039 145 -41.8488 146 -42.0564 147 -41.4211 148 -41.5774 149 -42.3782 150 -42.3761 151 -41.7110 152 -41.8590 153 -41.8888 154 -42.0205 155 -41.7924 156 -41.2867 157 -42.6014 158 -42.0147 159 -42.3610 160 -42.1879 161 -42.0486 162 -42.3922 163 -41.5804 164 -42.1035 165 -42.8706 166 -42.0901 167 -42.0593 168 -41.8365 169 -41.6056 170 -42.2503 171 -41.8456 172 -42.5453 173 -42.2039 174 -42.2004 175 -41.4941 176 -43.0477 177 -42.1463 178 -40.9874 179 -41.8488 180 -42.0564 181 -41.4211 182 -41.8143 183 -41.5774 184 -42.3782 185 -42.3761 186 -42.3132 187 -41.7110 188 -41.8590 189 -41.8888 190 -42.2767 191 -42.0205 192 -41.7924 193 -41.2867 194 -42.4114 195 -42.0147 196 -42.3610 197 -42.5878 198 -42.0486 199 -42.3922 200 -42.7246 201 -41.5804 202 -42.1035 203 -42.8706 204 -42.1770 205 -42.0901 206 -42.0593 207 -41.8365 208 -41.9530 209 -41.6056 210 -42.2051 211 -42.2503 212 -42.2558 213 -42.5453 214 -42.2004 215 -41.4941 216 -43.0477 217 -42.1463 218 -40.9874 219 -41.8143 220 -42.3132 221 -42.2767 222 -42.4114 223 -42.5878 224 -42.7246 225 -42.1770 226 -41.9530 227 -42.2051 228 -42.2558 229 -39.1706 230 -38.5396 231 -38.7325 232 -38.6637 233 -38.7814 234 -39.1706 235 -39.0262 236 -38.5396 237 -38.7557 238 -38.7325 239 -38.6637 240 -38.7814 241 -38.7666 242 -39.0262 243 -38.7557 244 -38.7666 245 -96.5199 246 -96.3387 247 -96.9558 248 -96.6730 249 -96.7024 250 -96.5199 251 -97.3744 252 -96.3387 253 -97.2761 254 -96.9558 255 -96.6730 256 -96.7024 257 -96.1326 258 -97.3744 259 -97.2761 260 -96.1326 E-fermi : -3.3474 XC(G=0): -4.2027 alpha+bet : -3.4415 Fermi energy: -3.3473671122 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8765 2.00000 2 -31.8765 2.00000 3 -31.7456 2.00000 4 -31.7456 2.00000 5 -31.5108 2.00000 6 -31.5108 2.00000 7 -31.4981 2.00000 8 -31.4981 2.00000 9 -31.4906 2.00000 10 -31.4906 2.00000 11 -31.4614 2.00000 12 -31.4614 2.00000 13 -31.3846 2.00000 14 -31.3846 2.00000 15 -31.2610 2.00000 16 -31.2610 2.00000 17 -27.2708 2.00000 18 -27.2708 2.00000 19 -27.1975 2.00000 20 -27.1975 2.00000 21 -27.1512 2.00000 22 -27.1512 2.00000 23 -27.0431 2.00000 24 -27.0431 2.00000 25 -26.9300 2.00000 26 -26.9300 2.00000 27 -26.8582 2.00000 28 -26.8582 2.00000 29 -26.5092 2.00000 30 -26.5092 2.00000 31 -26.3621 2.00000 32 -26.3621 2.00000 33 -23.7968 2.00000 34 -23.7967 2.00000 35 -23.7874 2.00000 36 -23.7872 2.00000 37 -23.7260 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10.59011 0.000297 -0.003947 0.020553 1.66675 11.60729 11.59830 -0.000989 0.003026 0.003106 1.35095 11.68074 13.12362 0.004329 0.007396 0.004218 6.98882 7.09504 11.24543 -0.013244 -0.003064 -0.006350 0.80313 18.19702 14.08337 -0.005170 0.000757 -0.001407 7.12874 0.45368 20.51595 -0.003917 0.008809 0.011360 7.69644 8.37565 11.85358 -0.002407 -0.007619 -0.002984 0.01598 16.89476 13.64714 -0.000592 -0.013810 -0.006476 7.61282 1.95333 20.94419 -0.009020 -0.007472 0.004247 2.59781 7.74569 16.60849 -0.006380 0.009353 0.016138 5.02164 17.64908 8.81488 -0.020548 0.020806 0.003520 2.57937 5.55396 19.70985 0.023498 -0.028388 -0.008455 1.69741 8.26534 17.80897 -0.009689 0.005537 -0.009127 6.42856 17.30812 8.26193 -0.003185 -0.003343 -0.001223 1.39756 5.34142 20.67151 -0.013858 -0.000527 0.010110 8.69100 0.65458 10.69487 -0.012649 -0.016920 -0.006413 7.47389 10.67937 13.37238 0.005515 0.006091 -0.004179 -0.95353 15.23343 11.26166 0.009342 -0.021241 -0.011273 7.16125 0.24842 10.59011 0.000297 -0.003947 0.020553 5.95704 10.87641 13.57710 0.008867 -0.004601 -0.000845 -0.13096 14.51625 12.44950 0.002185 -0.024934 -0.020885 1.06268 8.47486 11.80085 -0.001066 0.002953 0.003588 6.72120 16.99142 13.81809 0.003066 0.004357 0.009350 0.63021 1.18213 21.19121 -0.002135 -0.014841 -0.005681 1.24112 8.31559 13.34294 -0.009851 0.009300 -0.000635 6.34250 16.92029 12.29422 0.008167 0.004862 0.005123 0.95154 2.58049 20.57892 0.006364 0.011333 -0.004529 2.16463 8.20530 9.00807 -0.007918 -0.000188 -0.007100 2.73911 7.18120 7.95506 -0.003610 -0.004806 -0.001518 0.61219 24.34024 11.59830 -0.000989 0.003026 0.003106 5.78089 14.22079 13.82551 0.003578 0.006958 -0.012824 0.29639 24.41370 13.12362 0.004329 0.007396 0.004218 6.30614 12.74178 13.72676 0.005600 -0.000524 0.013055 5.06065 19.17776 18.43345 -0.001264 -0.005591 -0.004641 -0.10686 21.51728 19.90347 0.012617 -0.014289 -0.009730 4.78025 20.74745 18.48669 0.014968 -0.002841 -0.007441 0.24885 19.90005 19.88826 -0.000672 -0.014758 0.013054 5.93426 19.82799 11.24543 -0.013244 -0.003064 -0.006350 1.85768 5.46407 14.08337 -0.005170 0.000757 -0.001407 6.07418 13.18664 20.51595 -0.003917 0.008809 0.011360 0.61145 14.96026 17.75705 0.011584 0.004285 -0.005278 6.64189 21.10861 11.85358 -0.002407 -0.007619 -0.002984 1.07054 4.16181 13.64714 -0.000592 -0.013810 -0.006476 6.55826 14.68628 20.94419 -0.009020 -0.007472 0.004247 -0.19114 14.30884 16.54012 0.007188 0.007841 -0.006668 1.54326 20.47864 16.60849 -0.006380 0.009353 0.016138 6.07620 4.91613 8.81488 -0.020548 0.020806 0.003520 1.52481 18.28692 19.70985 0.023498 -0.028388 -0.008455 4.79476 10.37449 18.24482 -0.010728 -0.011387 -0.011607 0.64285 20.99829 17.80897 -0.009689 0.005537 -0.009127 7.48312 4.57517 8.26193 -0.003185 -0.003343 -0.001223 0.34300 18.07437 20.67151 -0.013858 -0.000527 0.010110 6.26362 9.91215 18.47644 0.007848 0.007805 0.005759 6.41933 23.41233 13.37238 0.005515 0.006091 -0.004179 0.10102 2.50048 11.26166 0.009342 -0.021241 -0.011273 -0.49927 11.59362 15.36512 -0.001956 -0.003764 0.002103 4.90248 23.60937 13.57710 0.008867 -0.004601 -0.000845 0.92360 1.78330 12.44950 0.002185 -0.024934 -0.020885 0.64664 12.61174 15.01701 0.004526 0.007933 0.007779 0.00813 21.20781 11.80085 -0.001066 0.002953 0.003588 7.77576 4.25847 13.81809 0.003066 0.004357 0.009350 -0.42435 13.91508 21.19121 -0.002135 -0.014841 -0.005681 6.57960 14.57074 16.78554 0.002719 0.026808 -0.009511 0.18656 21.04855 13.34294 -0.009851 0.009300 -0.000635 7.39705 4.18733 12.29422 0.008167 0.004862 0.005123 -0.10301 15.31344 20.57892 0.006364 0.011333 -0.004529 6.21244 13.05869 17.02247 0.000085 -0.005329 0.004618 1.11007 20.93826 9.00807 -0.007918 -0.000188 -0.007100 5.07567 17.47680 16.89331 -0.006889 -0.004217 -0.007244 1.68455 19.91415 7.95506 -0.003610 -0.004806 -0.001518 3.62899 17.96917 17.28799 0.009509 0.003567 0.003312 6.83545 1.48783 13.82551 0.003578 0.006958 -0.012824 7.36070 0.00883 13.72676 0.005600 -0.000524 0.013055 6.11521 6.44481 18.43345 -0.001264 -0.005591 -0.004641 0.94769 8.78433 19.90347 0.012617 -0.014289 -0.009730 5.83481 8.01450 18.48669 0.014968 -0.002841 -0.007441 1.30341 7.16710 19.88826 -0.000672 -0.014758 0.013054 1.66601 2.22731 17.75705 0.011584 0.004285 -0.005278 0.86341 1.57588 16.54012 0.007188 0.007841 -0.006668 3.74020 23.10744 18.24482 -0.010728 -0.011387 -0.011607 5.20906 22.64511 18.47644 0.007848 0.007805 0.005759 -1.55383 24.32658 15.36512 -0.001956 -0.003764 0.002103 -0.40792 25.34470 15.01701 0.004526 0.007933 0.007779 7.63416 1.83779 16.78554 0.002719 0.026808 -0.009511 7.26700 0.32574 17.02247 0.000085 -0.005329 0.004618 6.13023 4.74384 16.89331 -0.006889 -0.004217 -0.007244 4.68354 5.23622 17.28799 0.009509 0.003567 0.003312 8.87209 7.92345 9.19315 0.001021 0.009614 -0.005497 4.73952 9.91283 10.31449 0.000271 0.002257 -0.006116 5.80685 6.64596 14.09781 -0.000108 0.002189 0.004592 1.91114 18.99856 11.18731 -0.002331 0.001609 -0.008584 5.75693 2.54800 18.92252 0.007869 0.001460 0.006496 7.81753 20.65641 9.19315 0.001021 0.009614 -0.005497 -0.79963 17.44556 16.65747 -0.001806 -0.006458 0.000172 3.68496 22.64578 10.31449 0.000271 0.002257 -0.006116 2.80214 15.68174 15.33088 0.005916 -0.000970 0.007496 4.75229 19.37891 14.09781 -0.000108 0.002189 0.004592 2.96570 6.26560 11.18731 -0.002331 0.001609 -0.008584 4.70237 15.28096 18.92252 0.007869 0.001460 0.006496 1.83199 12.68471 18.97524 0.001641 0.002902 0.015721 0.25493 4.71260 16.65747 -0.001806 -0.006458 0.000172 3.85670 2.94879 15.33088 0.005916 -0.000970 0.007496 0.77743 25.41766 18.97524 0.001641 0.002902 0.015721 1.63103 9.71952 10.34924 -0.003805 0.005953 -0.006715 7.71934 10.27908 11.25353 -0.005695 -0.005318 -0.001246 3.07717 5.99185 15.62978 0.003295 0.001140 0.006515 4.67669 19.65720 9.63419 -0.002162 0.000245 -0.000804 2.84536 3.62271 18.37528 -0.004407 -0.001053 0.004687 0.57647 22.45248 10.34924 -0.003805 0.005953 -0.006715 5.97520 16.14808 15.52730 -0.002974 -0.000016 -0.010095 6.66478 23.01203 11.25353 -0.005695 -0.005318 -0.001246 -0.15520 14.90883 14.53322 -0.004016 0.003266 -0.014065 2.02261 18.72480 15.62978 0.003295 0.001140 0.006515 5.73125 6.92424 9.63419 -0.002162 0.000245 -0.000804 1.79080 16.35567 18.37528 -0.004407 -0.001053 0.004687 4.56317 12.04415 20.00007 -0.001135 -0.002132 -0.000958 7.02976 3.41512 15.52730 -0.002974 -0.000016 -0.010095 0.89936 2.17588 14.53322 -0.004016 0.003266 -0.014065 3.50861 24.77710 20.00007 -0.001135 -0.002132 -0.000958 ----------------------------------------------------------------------------------- total drift: -0.050261 0.020916 0.019627 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8138587570 eV energy without entropy= -1371.8138587570 energy(sigma->0) = -1371.81385876 d Force = 0.1584245E-02[ 0.729E-03, 0.244E-02] d Energy = 0.1673555E-02-0.893E-04 d Force = 0.4666020E+02[ 0.467E+02, 0.466E+02] d Ewald = 0.4666020E+02-0.602E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001674 1 .order -0.001584 -0.002439 -0.000729 (g-gl).g = 0.900E-02 g.g = 0.814E-02 gl.gl = 0.786E-02 g(Force) = 0.814E-02 g(Stress)= 0.000E+00 ortho =-0.452E-03 gamma = 1.14556 trial = 0.32015 opt step = 0.41714 (harmonic = 0.45675) maximal distance =0.00703152 next E = -1371.813972 (d E = -0.00179) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.6347294E-03 (-0.1414078E-01) number of electron 1119.9999969 magnetization augmentation part 70.0619438 magnetization free energy = -0.135107082936E+04 energy without entropy= -0.135107082936E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3040273E-03 (-0.3302448E-03) number of electron 1119.9999969 magnetization augmentation part 70.0617741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9584 0.9584 free energy = -0.135107113339E+04 energy without entropy= -0.135107113339E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1310973E-04 (-0.6181808E-05) number of electron 1119.9999969 magnetization augmentation part 70.0618290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 1.0403 1.7650 free energy = -0.135107112028E+04 energy without entropy= -0.135107112028E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1871973E-05 (-0.4411533E-05) number of electron 1119.9999969 magnetization augmentation part 70.0618290 magnetization free energy = -0.135107112215E+04 energy without entropy= -0.135107112215E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3728 2 -42.6953 3 -43.3728 4 -42.7121 5 -42.8568 6 -43.0196 7 -42.6845 8 -42.6953 9 -42.6177 10 -42.7121 11 -42.8568 12 -42.9488 13 -43.0196 14 -42.6845 15 -42.6177 16 -42.9488 17 -98.0322 18 -98.7519 19 -98.7019 20 -98.1569 21 -98.0322 22 -98.5211 23 -98.7745 24 -98.7519 25 -98.7019 26 -98.1569 27 -98.8852 28 -98.5211 29 -98.7745 30 -98.5068 31 -98.8852 32 -98.5068 33 -77.6472 34 -77.8347 35 -77.8638 36 -77.1684 37 -78.8571 38 -77.6472 39 -78.0722 40 -78.4391 41 -78.2402 42 -78.4388 43 -77.6850 44 -78.2825 45 -78.3458 46 -77.4811 47 -78.3628 48 -78.0133 49 -77.9973 50 -77.8347 51 -78.2660 52 -78.3504 53 -77.8638 54 -78.1851 55 -78.5359 56 -78.3003 57 -78.2871 58 -77.8223 59 -77.1684 60 -77.8424 61 -78.0964 62 -78.5318 63 -78.5702 64 -78.8371 65 -78.6116 66 -78.3905 67 -78.4273 68 -78.2004 69 -78.8571 70 -78.7742 71 -79.1671 72 -78.5427 73 -78.6478 74 -78.9058 75 -78.1298 76 -78.0722 77 -78.4391 78 -78.0977 79 -78.2402 80 -78.4388 81 -77.6850 82 -78.4610 83 -78.2825 84 -78.3458 85 -77.4811 86 -78.3971 87 -78.3628 88 -78.0133 89 -77.9973 90 -78.5344 91 -78.2660 92 -78.3504 93 -78.1173 94 -78.1851 95 -78.5359 96 -78.2274 97 -78.3003 98 -78.2871 99 -77.8223 100 -78.3699 101 -77.8424 102 -78.0964 103 -77.8469 104 -78.5318 105 -78.7763 106 -78.4697 107 -78.8990 108 -78.5702 109 -78.8371 110 -78.6116 111 -78.7408 112 -78.3905 113 -78.4273 114 -78.2004 115 -78.9848 116 -78.7742 117 -79.1671 118 -79.1102 119 -78.5427 120 -78.6478 121 -78.9058 122 -78.6641 123 -78.1298 124 -78.6609 125 -78.0977 126 -78.4610 127 -78.3971 128 -78.5344 129 -78.1173 130 -78.2274 131 -78.3699 132 -77.8469 133 -78.7763 134 -78.4697 135 -78.8990 136 -78.7408 137 -78.9848 138 -79.1102 139 -78.6641 140 -78.6609 141 -42.6008 142 -42.1877 143 -41.8453 144 -42.2052 145 -41.8475 146 -42.0574 147 -41.4199 148 -41.5794 149 -42.3797 150 -42.3738 151 -41.7098 152 -41.8601 153 -41.8879 154 -42.0176 155 -41.7911 156 -41.2870 157 -42.6008 158 -42.0166 159 -42.3605 160 -42.1877 161 -42.0499 162 -42.3926 163 -41.5801 164 -42.1051 165 -42.8726 166 -42.0904 167 -42.0610 168 -41.8357 169 -41.6072 170 -42.2493 171 -41.8453 172 -42.5471 173 -42.2052 174 -42.2022 175 -41.4943 176 -43.0474 177 -42.1464 178 -40.9868 179 -41.8475 180 -42.0574 181 -41.4199 182 -41.8147 183 -41.5794 184 -42.3797 185 -42.3738 186 -42.3135 187 -41.7098 188 -41.8601 189 -41.8879 190 -42.2779 191 -42.0176 192 -41.7911 193 -41.2870 194 -42.4119 195 -42.0166 196 -42.3605 197 -42.5890 198 -42.0499 199 -42.3926 200 -42.7265 201 -41.5801 202 -42.1051 203 -42.8726 204 -42.1759 205 -42.0904 206 -42.0610 207 -41.8357 208 -41.9533 209 -41.6072 210 -42.2036 211 -42.2493 212 -42.2569 213 -42.5471 214 -42.2022 215 -41.4943 216 -43.0474 217 -42.1464 218 -40.9868 219 -41.8147 220 -42.3135 221 -42.2779 222 -42.4119 223 -42.5890 224 -42.7265 225 -42.1759 226 -41.9533 227 -42.2036 228 -42.2569 229 -39.1704 230 -38.5394 231 -38.7338 232 -38.6651 233 -38.7811 234 -39.1704 235 -39.0264 236 -38.5394 237 -38.7567 238 -38.7338 239 -38.6651 240 -38.7811 241 -38.7659 242 -39.0264 243 -38.7567 244 -38.7659 245 -96.5202 246 -96.3382 247 -96.9560 248 -96.6735 249 -96.7027 250 -96.5202 251 -97.3755 252 -96.3382 253 -97.2765 254 -96.9560 255 -96.6735 256 -96.7027 257 -96.1313 258 -97.3755 259 -97.2765 260 -96.1313 E-fermi : -3.3470 XC(G=0): -4.2021 alpha+bet : -3.4415 Fermi energy: -3.3469994221 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8762 2.00000 2 -31.8762 2.00000 3 -31.7458 2.00000 4 -31.7458 2.00000 5 -31.5104 2.00000 6 -31.5104 2.00000 7 -31.4974 2.00000 8 -31.4974 2.00000 9 -31.4916 2.00000 10 -31.4916 2.00000 11 -31.4626 2.00000 12 -31.4626 2.00000 13 -31.3860 2.00000 14 -31.3860 2.00000 15 -31.2608 2.00000 16 -31.2608 2.00000 17 -27.2704 2.00000 18 -27.2704 2.00000 19 -27.2000 2.00000 20 -27.2000 2.00000 21 -27.1526 2.00000 22 -27.1526 2.00000 23 -27.0436 2.00000 24 -27.0436 2.00000 25 -26.9306 2.00000 26 -26.9306 2.00000 27 -26.8592 2.00000 28 -26.8592 2.00000 29 -26.5099 2.00000 30 -26.5099 2.00000 31 -26.3621 2.00000 32 -26.3621 2.00000 33 -23.7973 2.00000 34 -23.7971 2.00000 35 -23.7879 2.00000 36 -23.7878 2.00000 37 -23.7264 2.00000 38 -23.7260 2.00000 39 -23.6514 2.00000 40 -23.6514 2.00000 41 -23.6319 2.00000 42 -23.6313 2.00000 43 -23.5643 2.00000 44 -23.5634 2.00000 45 -23.4994 2.00000 46 -23.4991 2.00000 47 -23.4734 2.00000 48 -23.4732 2.00000 49 -23.4276 2.00000 50 -23.4256 2.00000 51 -23.4191 2.00000 52 -23.4180 2.00000 53 -23.3734 2.00000 54 -23.3733 2.00000 55 -23.3172 2.00000 56 -23.3170 2.00000 57 -23.2802 2.00000 58 -23.2799 2.00000 59 -23.2086 2.00000 60 -23.2086 2.00000 61 -23.1902 2.00000 62 -23.1898 2.00000 63 -23.1788 2.00000 64 -23.1780 2.00000 65 -23.1610 2.00000 66 -23.1607 2.00000 67 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6.42819 17.30824 8.26160 -0.003040 -0.005054 -0.001291 1.39729 5.34151 20.67139 -0.012470 0.001244 0.009887 8.69082 0.65500 10.69461 -0.013760 -0.017636 -0.006204 7.47407 10.67990 13.37229 0.006264 0.004997 -0.005792 -0.95386 15.23365 11.26178 0.013108 -0.024734 -0.010304 7.16083 0.24902 10.59035 -0.000038 -0.006133 0.021070 5.95711 10.87635 13.57686 0.008750 -0.004513 -0.001324 -0.13128 14.51605 12.44956 0.002060 -0.024497 -0.021825 1.06238 8.47498 11.80079 -0.000678 0.002129 0.005346 6.72120 16.99138 13.81807 0.003245 0.003848 0.011381 0.63038 1.18218 21.19128 -0.006669 -0.020093 0.002544 1.24071 8.31552 13.34304 -0.009336 0.010004 -0.000694 6.34263 16.92018 12.29427 0.007361 0.004323 0.003454 0.95184 2.58030 20.57900 0.007354 0.007264 -0.005266 2.16425 8.20521 9.00747 -0.007511 0.002858 -0.005485 2.73786 7.18105 7.95406 -0.007607 -0.004371 0.002829 0.61236 24.34025 11.59839 -0.001114 0.004997 0.006964 5.78090 14.22082 13.82529 0.003610 0.007658 -0.012065 0.29662 24.41365 13.12384 0.002593 0.005293 0.006061 6.30598 12.74178 13.72677 0.007759 -0.002838 0.014545 5.06105 19.17779 18.43337 -0.001906 -0.005995 -0.004792 -0.10722 21.51659 19.90484 0.011398 -0.016374 -0.011804 4.78076 20.74749 18.48651 0.014297 -0.002169 -0.007891 0.24955 19.89982 19.88751 -0.002505 -0.016015 0.012979 5.93402 19.82766 11.24518 -0.008910 -0.000844 -0.001879 1.85777 5.46392 14.08330 -0.004729 0.001372 -0.000857 6.07448 13.18671 20.51632 -0.004568 0.009336 0.011661 0.61155 14.96029 17.75727 0.011674 0.004955 -0.006052 6.64161 21.10830 11.85336 -0.002027 -0.003233 -0.003123 1.07063 4.16178 13.64696 -0.000969 -0.015731 -0.006071 6.55871 14.68656 20.94435 -0.009555 -0.010199 0.003341 -0.19107 14.30878 16.54021 0.007783 0.008627 -0.006609 1.54285 20.47818 16.60979 -0.006372 0.010682 0.015590 6.07603 4.91641 8.81423 -0.024439 0.023765 0.005865 1.52506 18.28658 19.71013 0.020351 -0.025221 -0.004412 4.79456 10.37389 18.24451 -0.013119 -0.009580 -0.011247 0.64371 20.99946 17.81060 -0.010550 0.004951 -0.009004 7.48275 4.57529 8.26160 -0.003040 -0.005054 -0.001291 0.34273 18.07447 20.67139 -0.012470 0.001244 0.009887 6.26347 9.91242 18.47664 0.007929 0.007807 0.004919 6.41951 23.41285 13.37229 0.006264 0.004997 -0.005792 0.10070 2.50070 11.26178 0.013108 -0.024734 -0.010304 -0.49898 11.59317 15.36492 -0.003310 -0.003121 0.002641 4.90255 23.60930 13.57686 0.008750 -0.004513 -0.001324 0.92327 1.78310 12.44956 0.002060 -0.024497 -0.021825 0.64693 12.61139 15.01725 0.004952 0.012430 0.007974 0.00782 21.20793 11.80079 -0.000678 0.002129 0.005346 7.77575 4.25843 13.81807 0.003245 0.003848 0.011381 -0.42418 13.91514 21.19128 -0.006669 -0.020093 0.002544 6.57987 14.57065 16.78549 0.003394 0.022779 -0.005247 0.18616 21.04847 13.34304 -0.009336 0.010004 -0.000694 7.39719 4.18722 12.29427 0.007361 0.004323 0.003454 -0.10272 15.31325 20.57900 0.007354 0.007264 -0.005266 6.21258 13.05870 17.02264 -0.000872 -0.007258 0.004498 1.10969 20.93816 9.00747 -0.007511 0.002858 -0.005485 5.07578 17.47670 16.89331 -0.010684 -0.002091 -0.003196 1.68330 19.91400 7.95406 -0.007607 -0.004371 0.002829 3.62903 17.96914 17.28825 0.006804 0.003750 0.001668 6.83546 1.48787 13.82529 0.003610 0.007658 -0.012065 7.36054 0.00883 13.72677 0.007759 -0.002838 0.014545 6.11561 6.44484 18.43337 -0.001906 -0.005995 -0.004792 0.94734 8.78364 19.90484 0.011398 -0.016374 -0.011804 5.83532 8.01454 18.48651 0.014297 -0.002169 -0.007891 1.30410 7.16687 19.88751 -0.002505 -0.016015 0.012979 1.66611 2.22733 17.75727 0.011674 0.004955 -0.006052 0.86349 1.57583 16.54021 0.007783 0.008627 -0.006609 3.74000 23.10685 18.24451 -0.013119 -0.009580 -0.011247 5.20891 22.64538 18.47664 0.007929 0.007807 0.004919 -1.55354 24.32612 15.36492 -0.003310 -0.003121 0.002641 -0.40763 25.34434 15.01725 0.004952 0.012430 0.007974 7.63443 1.83770 16.78549 0.003394 0.022779 -0.005247 7.26714 0.32574 17.02264 -0.000872 -0.007258 0.004498 6.13034 4.74374 16.89331 -0.010684 -0.002091 -0.003196 4.68359 5.23619 17.28825 0.006804 0.003750 0.001668 8.87178 7.92343 9.19300 0.001106 0.009537 -0.005781 4.73940 9.91285 10.31430 0.000386 0.003092 -0.006662 5.80667 6.64594 14.09805 -0.000202 0.002340 0.004406 1.91101 18.99889 11.18683 -0.002127 0.001133 -0.008085 5.75710 2.54796 18.92260 0.007919 0.001209 0.007013 7.81722 20.65639 9.19300 0.001106 0.009537 -0.005781 -0.79959 17.44546 16.65735 -0.001905 -0.006697 0.000690 3.68484 22.64580 10.31430 0.000386 0.003092 -0.006662 2.80211 15.68188 15.33092 0.005996 -0.001237 0.008271 4.75212 19.37889 14.09805 -0.000202 0.002340 0.004406 2.96557 6.26593 11.18683 -0.002127 0.001133 -0.008085 4.70254 15.28091 18.92260 0.007919 0.001209 0.007013 1.83220 12.68463 18.97547 0.001941 0.003186 0.016145 0.25497 4.71250 16.65735 -0.001905 -0.006697 0.000690 3.85666 2.94893 15.33092 0.005996 -0.001237 0.008271 0.77764 25.41758 18.97547 0.001941 0.003186 0.016145 1.63118 9.71930 10.34919 -0.004689 0.006573 -0.006347 7.71919 10.27900 11.25319 -0.005544 -0.005160 -0.000672 3.07681 5.99181 15.63017 0.004091 0.000959 0.005480 4.67657 19.65713 9.63364 -0.001913 0.000726 0.000549 2.84539 3.62276 18.37552 -0.003902 -0.000902 0.004567 0.57662 22.45225 10.34919 -0.004689 0.006573 -0.006347 5.97525 16.14824 15.52732 -0.003124 -0.000633 -0.010350 6.66463 23.01195 11.25319 -0.005544 -0.005160 -0.000672 -0.15509 14.90873 14.53335 -0.004307 0.003253 -0.014492 2.02225 18.72477 15.63017 0.004091 0.000959 0.005480 5.73112 6.92417 9.63364 -0.001913 0.000726 0.000549 1.79084 16.35571 18.37552 -0.003902 -0.000902 0.004567 4.56343 12.04417 20.00045 -0.001552 -0.002476 -0.001955 7.02981 3.41529 15.52732 -0.003124 -0.000633 -0.010350 0.89947 2.17577 14.53335 -0.004307 0.003253 -0.014492 3.50887 24.77713 20.00045 -0.001552 -0.002476 -0.001955 ----------------------------------------------------------------------------------- total drift: -0.054050 0.029150 0.013544 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8140309137 eV energy without entropy= -1371.8140309137 energy(sigma->0) = -1371.81403091 d Force = 0.1204374E-03[ 0.199E-04, 0.221E-03] d Energy = 0.1721567E-03-0.517E-04 d Force = 0.1414443E+02[ 0.141E+02, 0.141E+02] d Ewald = 0.1414442E+02 0.135E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1582600E-02 (-0.2048866E-01) number of electron 1119.9999969 magnetization augmentation part 70.0633934 magnetization free energy = -0.135107270288E+04 energy without entropy= -0.135107270288E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4538062E-03 (-0.5146964E-03) number of electron 1119.9999969 magnetization augmentation part 70.0626584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0559 1.0559 free energy = -0.135107315669E+04 energy without entropy= -0.135107315669E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3338823E-04 (-0.1387166E-04) number of electron 1119.9999969 magnetization augmentation part 70.0630477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 1.0521 1.8953 free energy = -0.135107312330E+04 energy without entropy= -0.135107312330E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3363093E-05 (-0.7661120E-05) number of electron 1119.9999969 magnetization augmentation part 70.0630477 magnetization free energy = -0.135107311993E+04 energy without entropy= -0.135107311993E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3712 2 -42.6958 3 -43.3712 4 -42.7116 5 -42.8553 6 -43.0174 7 -42.6846 8 -42.6958 9 -42.6170 10 -42.7116 11 -42.8553 12 -42.9496 13 -43.0174 14 -42.6846 15 -42.6170 16 -42.9496 17 -98.0321 18 -98.7525 19 -98.7001 20 -98.1557 21 -98.0321 22 -98.5195 23 -98.7735 24 -98.7525 25 -98.7001 26 -98.1557 27 -98.8837 28 -98.5195 29 -98.7735 30 -98.5063 31 -98.8837 32 -98.5063 33 -77.6385 34 -77.8346 35 -77.8623 36 -77.1791 37 -78.8567 38 -77.6385 39 -78.0751 40 -78.4366 41 -78.2410 42 -78.4390 43 -77.6833 44 -78.2826 45 -78.3430 46 -77.4852 47 -78.3631 48 -78.0133 49 -77.9935 50 -77.8346 51 -78.2641 52 -78.3490 53 -77.8623 54 -78.1835 55 -78.5370 56 -78.3005 57 -78.2854 58 -77.8227 59 -77.1791 60 -77.8401 61 -78.0952 62 -78.5319 63 -78.5706 64 -78.8369 65 -78.6115 66 -78.3893 67 -78.4264 68 -78.2017 69 -78.8567 70 -78.7758 71 -79.1687 72 -78.5428 73 -78.6485 74 -78.9049 75 -78.1305 76 -78.0751 77 -78.4366 78 -78.0966 79 -78.2410 80 -78.4390 81 -77.6833 82 -78.4589 83 -78.2826 84 -78.3430 85 -77.4852 86 -78.3963 87 -78.3631 88 -78.0133 89 -77.9935 90 -78.5322 91 -78.2641 92 -78.3490 93 -78.1172 94 -78.1835 95 -78.5370 96 -78.2271 97 -78.3005 98 -78.2854 99 -77.8227 100 -78.3695 101 -77.8401 102 -78.0952 103 -77.8473 104 -78.5319 105 -78.7765 106 -78.4675 107 -78.8967 108 -78.5706 109 -78.8369 110 -78.6115 111 -78.7402 112 -78.3893 113 -78.4264 114 -78.2017 115 -78.9843 116 -78.7758 117 -79.1687 118 -79.1099 119 -78.5428 120 -78.6485 121 -78.9049 122 -78.6635 123 -78.1305 124 -78.6614 125 -78.0966 126 -78.4589 127 -78.3963 128 -78.5322 129 -78.1172 130 -78.2271 131 -78.3695 132 -77.8473 133 -78.7765 134 -78.4675 135 -78.8967 136 -78.7402 137 -78.9843 138 -79.1099 139 -78.6635 140 -78.6614 141 -42.5997 142 -42.1857 143 -41.8468 144 -42.2065 145 -41.8457 146 -42.0594 147 -41.4180 148 -41.5833 149 -42.3753 150 -42.3736 151 -41.7108 152 -41.8481 153 -41.8815 154 -42.0179 155 -41.7950 156 -41.2849 157 -42.5997 158 -42.0164 159 -42.3630 160 -42.1857 161 -42.0522 162 -42.4006 163 -41.5803 164 -42.1034 165 -42.8724 166 -42.0902 167 -42.0650 168 -41.8334 169 -41.6083 170 -42.2511 171 -41.8468 172 -42.5475 173 -42.2065 174 -42.1985 175 -41.4915 176 -43.0516 177 -42.1468 178 -40.9826 179 -41.8457 180 -42.0594 181 -41.4180 182 -41.8110 183 -41.5833 184 -42.3753 185 -42.3736 186 -42.3095 187 -41.7108 188 -41.8481 189 -41.8815 190 -42.2789 191 -42.0179 192 -41.7950 193 -41.2849 194 -42.4101 195 -42.0164 196 -42.3630 197 -42.5857 198 -42.0522 199 -42.4006 200 -42.7244 201 -41.5803 202 -42.1034 203 -42.8724 204 -42.1689 205 -42.0902 206 -42.0650 207 -41.8334 208 -41.9540 209 -41.6083 210 -42.2004 211 -42.2511 212 -42.2596 213 -42.5475 214 -42.1985 215 -41.4915 216 -43.0516 217 -42.1468 218 -40.9826 219 -41.8110 220 -42.3095 221 -42.2789 222 -42.4101 223 -42.5857 224 -42.7244 225 -42.1689 226 -41.9540 227 -42.2004 228 -42.2596 229 -39.1704 230 -38.5404 231 -38.7342 232 -38.6650 233 -38.7822 234 -39.1704 235 -39.0265 236 -38.5404 237 -38.7574 238 -38.7342 239 -38.6650 240 -38.7822 241 -38.7655 242 -39.0265 243 -38.7574 244 -38.7655 245 -96.5205 246 -96.3379 247 -96.9550 248 -96.6751 249 -96.7041 250 -96.5205 251 -97.3777 252 -96.3379 253 -97.2767 254 -96.9550 255 -96.6751 256 -96.7041 257 -96.1303 258 -97.3777 259 -97.2767 260 -96.1303 E-fermi : -3.3461 XC(G=0): -4.1995 alpha+bet : -3.4415 Fermi energy: -3.3460986947 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8763 2.00000 2 -31.8763 2.00000 3 -31.7459 2.00000 4 -31.7459 2.00000 5 -31.5112 2.00000 6 -31.5112 2.00000 7 -31.4972 2.00000 8 -31.4972 2.00000 9 -31.4922 2.00000 10 -31.4922 2.00000 11 -31.4629 2.00000 12 -31.4629 2.00000 13 -31.3860 2.00000 14 -31.3860 2.00000 15 -31.2617 2.00000 16 -31.2617 2.00000 17 -27.2694 2.00000 18 -27.2694 2.00000 19 -27.1998 2.00000 20 -27.1998 2.00000 21 -27.1534 2.00000 22 -27.1534 2.00000 23 -27.0444 2.00000 24 -27.0444 2.00000 25 -26.9316 2.00000 26 -26.9316 2.00000 27 -26.8607 2.00000 28 -26.8607 2.00000 29 -26.5129 2.00000 30 -26.5129 2.00000 31 -26.3632 2.00000 32 -26.3632 2.00000 33 -23.7987 2.00000 34 -23.7986 2.00000 35 -23.7877 2.00000 36 -23.7876 2.00000 37 -23.7255 2.00000 38 -23.7251 2.00000 39 -23.6517 2.00000 40 -23.6517 2.00000 41 -23.6304 2.00000 42 -23.6298 2.00000 43 -23.5644 2.00000 44 -23.5635 2.00000 45 -23.4988 2.00000 46 -23.4985 2.00000 47 -23.4730 2.00000 48 -23.4728 2.00000 49 -23.4269 2.00000 50 -23.4253 2.00000 51 -23.4165 2.00000 52 -23.4158 2.00000 53 -23.3738 2.00000 54 -23.3736 2.00000 55 -23.3145 2.00000 56 -23.3143 2.00000 57 -23.2800 2.00000 58 -23.2797 2.00000 59 -23.2082 2.00000 60 -23.2082 2.00000 61 -23.1882 2.00000 62 -23.1879 2.00000 63 -23.1795 2.00000 64 -23.1787 2.00000 65 -23.1604 2.00000 66 -23.1601 2.00000 67 -23.1179 2.00000 68 -23.1174 2.00000 69 -23.0958 2.00000 70 -23.0954 2.00000 71 -23.0403 2.00000 72 -23.0400 2.00000 73 -23.0213 2.00000 74 -23.0206 2.00000 75 -22.9844 2.00000 76 -22.9841 2.00000 77 -22.9801 2.00000 78 -22.9795 2.00000 79 -22.9755 2.00000 80 -22.9752 2.00000 81 -22.9644 2.00000 82 -22.9642 2.00000 83 -22.9247 2.00000 84 -22.9237 2.00000 85 -22.9173 2.00000 86 -22.9169 2.00000 87 -22.9051 2.00000 88 -22.9049 2.00000 89 -22.8818 2.00000 90 -22.8818 2.00000 91 -22.8660 2.00000 92 -22.8658 2.00000 93 -22.8003 2.00000 94 -22.8002 2.00000 95 -22.7784 2.00000 96 -22.7784 2.00000 97 -22.7562 2.00000 98 -22.7555 2.00000 99 -22.7453 2.00000 100 -22.7444 2.00000 101 -22.7360 2.00000 102 -22.7357 2.00000 103 -22.7177 2.00000 104 -22.7171 2.00000 105 -22.6771 2.00000 106 -22.6770 2.00000 107 -22.6474 2.00000 108 -22.6473 2.00000 109 -22.6266 2.00000 110 -22.6265 2.00000 111 -22.5654 2.00000 112 -22.5654 2.00000 113 -22.4395 2.00000 114 -22.4395 2.00000 115 -22.2843 2.00000 116 -22.2843 2.00000 117 -22.2106 2.00000 118 -22.2106 2.00000 119 -22.2057 2.00000 120 -22.2057 2.00000 121 -22.1833 2.00000 122 -22.1833 2.00000 123 -22.0885 2.00000 124 -22.0885 2.00000 125 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-0.008881 7.47435 10.68052 13.37211 0.002154 0.006520 -0.001914 -0.95398 15.23347 11.26173 0.011308 -0.023322 -0.007698 7.16039 0.24953 10.59095 0.001309 -0.002530 0.017230 5.95733 10.87621 13.57658 0.002572 -0.004467 -0.004559 -0.13159 14.51544 12.44925 0.002550 -0.024941 0.000562 1.06206 8.47514 11.80081 -0.000218 0.002002 0.005427 6.72124 16.99140 13.81823 0.005037 0.007497 0.003258 0.63045 1.18191 21.19139 -0.007766 -0.019415 0.004800 1.24015 8.31561 13.34312 -0.008887 0.009654 -0.001555 6.34288 16.92013 12.29438 0.001319 0.000088 -0.002993 0.95227 2.58022 20.57899 0.006732 0.000163 -0.004405 2.16373 8.20516 9.00677 -0.007224 0.003539 -0.004773 2.73645 7.18082 7.95308 -0.004654 -0.004476 -0.000136 0.61252 24.34033 11.59859 -0.002680 0.002691 0.005695 5.78096 14.22098 13.82487 0.002594 0.007560 -0.012643 0.29689 24.41370 13.12416 -0.000777 0.001299 0.009477 6.30595 12.74173 13.72702 -0.000487 0.004800 0.007891 5.06143 19.17772 18.43322 -0.000936 -0.001013 -0.002890 -0.10739 21.51561 19.90606 0.016106 0.003009 -0.002681 4.78153 20.74750 18.48619 0.008870 0.003929 -0.010824 0.25022 19.89933 19.88695 -0.004740 -0.014778 0.011279 5.93362 19.82730 11.24489 -0.003658 0.002608 0.003419 1.85778 5.46379 14.08321 -0.000007 0.004005 0.003948 6.07471 13.18693 20.51690 0.000586 0.010815 0.010152 0.61185 14.96039 17.75740 0.004674 -0.003426 -0.006584 6.64130 21.10793 11.85308 -0.001859 0.007815 -0.004326 1.07072 4.16150 13.64669 0.001897 -0.000803 -0.009225 6.55901 14.68668 20.94457 -0.006880 -0.011877 0.002633 -0.19087 14.30887 16.54020 0.008922 0.006047 0.005407 1.54233 20.47788 16.61138 -0.004272 0.007342 0.012822 6.07546 4.91708 8.81366 -0.003146 -0.006535 -0.007201 1.52564 18.28583 19.71034 0.005166 -0.012077 0.013139 4.79413 10.37313 18.24401 -0.014031 -0.008239 -0.010019 0.64442 21.00074 17.81213 -0.017864 0.001280 0.000319 7.48232 4.57532 8.26124 0.009747 0.000070 -0.005262 0.34225 18.07458 20.67143 -0.007413 0.006622 0.006701 6.26345 9.91283 18.47693 0.004019 0.007311 0.002435 6.41980 23.41348 13.37211 0.002154 0.006520 -0.001914 0.10058 2.50052 11.26173 0.011308 -0.023322 -0.007698 -0.49874 11.59265 15.36476 0.007920 -0.002405 -0.000842 4.90277 23.60916 13.57658 0.002572 -0.004467 -0.004559 0.92297 1.78249 12.44925 0.002550 -0.024941 0.000562 0.64730 12.61123 15.01762 0.003431 0.004997 0.007739 0.00750 21.20809 11.80081 -0.000218 0.002002 0.005427 7.77580 4.25844 13.81823 0.005037 0.007497 0.003258 -0.42411 13.91486 21.19139 -0.007766 -0.019415 0.004800 6.58020 14.57093 16.78534 0.005270 0.002233 0.010773 0.18559 21.04856 13.34312 -0.008887 0.009654 -0.001555 7.39744 4.18718 12.29438 0.001319 0.000088 -0.002993 -0.10229 15.31318 20.57899 0.006732 0.000163 -0.004405 6.21271 13.05858 17.02290 -0.003475 -0.010445 0.001900 1.10917 20.93812 9.00677 -0.007224 0.003539 -0.004773 5.07573 17.47656 16.89325 -0.017205 0.003424 0.008065 1.68189 19.91378 7.95308 -0.004654 -0.004476 -0.000136 3.62919 17.96917 17.28855 -0.002423 0.005861 -0.000718 6.83552 1.48803 13.82487 0.002594 0.007560 -0.012643 7.36050 0.00877 13.72702 -0.000487 0.004800 0.007891 6.11598 6.44477 18.43322 -0.000936 -0.001013 -0.002890 0.94717 8.78266 19.90606 0.016106 0.003009 -0.002681 5.83608 8.01455 18.48619 0.008870 0.003929 -0.010824 1.30477 7.16637 19.88695 -0.004740 -0.014778 0.011279 1.66641 2.22743 17.75740 0.004674 -0.003426 -0.006584 0.86369 1.57591 16.54020 0.008922 0.006047 0.005407 3.73957 23.10609 18.24401 -0.014031 -0.008239 -0.010019 5.20889 22.64578 18.47693 0.004019 0.007311 0.002435 -1.55330 24.32561 15.36476 0.007920 -0.002405 -0.000842 -0.40726 25.34418 15.01762 0.003431 0.004997 0.007739 7.63476 1.83798 16.78534 0.005270 0.002233 0.010773 7.26726 0.32563 17.02290 -0.003475 -0.010445 0.001900 6.13029 4.74361 16.89325 -0.017205 0.003424 0.008065 4.68375 5.23621 17.28855 -0.002423 0.005861 -0.000718 8.87148 7.92357 9.19276 0.001642 0.009072 -0.005772 4.73929 9.91292 10.31399 0.000721 0.002077 -0.004905 5.80650 6.64596 14.09837 -0.000619 0.001906 0.003887 1.91084 18.99925 11.18622 -0.001781 0.000442 -0.007504 5.75741 2.54793 18.92280 0.006810 0.000919 0.006567 7.81692 20.65653 9.19276 0.001642 0.009072 -0.005772 -0.79958 17.44525 16.65723 -0.001816 -0.006691 0.001332 3.68473 22.64587 10.31399 0.000721 0.002077 -0.004905 2.80216 15.68201 15.33110 0.005848 -0.001343 0.007726 4.75194 19.37891 14.09837 -0.000619 0.001906 0.003887 2.96540 6.26629 11.18622 -0.001781 0.000442 -0.007504 4.70285 15.28088 18.92280 0.006810 0.000919 0.006567 1.83244 12.68459 18.97598 0.001653 0.002501 0.015240 0.25498 4.71229 16.65723 -0.001816 -0.006691 0.001332 3.85672 2.94905 15.33110 0.005848 -0.001343 0.007726 0.77788 25.41755 18.97598 0.001653 0.002501 0.015240 1.63125 9.71918 10.34904 -0.004452 0.006693 -0.006445 7.71894 10.27883 11.25282 -0.005705 -0.004041 -0.001434 3.07650 5.99180 15.63066 0.004274 0.000599 0.004917 4.67641 19.65706 9.63308 -0.002003 -0.001052 -0.000868 2.84537 3.62278 18.37584 -0.003557 -0.001465 0.004988 0.57669 22.45213 10.34904 -0.004452 0.006693 -0.006445 5.97525 16.14840 15.52717 -0.003011 -0.000744 -0.008499 6.66438 23.01178 11.25282 -0.005705 -0.004041 -0.001434 -0.15504 14.90867 14.53325 -0.003915 0.003691 -0.011899 2.02194 18.72475 15.63066 0.004274 0.000599 0.004917 5.73097 6.92411 9.63308 -0.002003 -0.001052 -0.000868 1.79081 16.35574 18.37584 -0.003557 -0.001465 0.004988 4.56367 12.04416 20.00081 -0.000769 -0.001186 -0.001515 7.02981 3.41544 15.52717 -0.003011 -0.000744 -0.008499 0.89952 2.17572 14.53325 -0.003915 0.003691 -0.011899 3.50911 24.77711 20.00081 -0.000769 -0.001186 -0.001515 ----------------------------------------------------------------------------------- total drift: -0.063500 0.003043 -0.003427 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8150356442 eV energy without entropy= -1371.8150356442 energy(sigma->0) = -1371.81503564 d Force = 0.9150237E-03[ 0.481E-03, 0.135E-02] d Energy = 0.1004730E-02-0.897E-04 d Force = 0.1788824E+02[ 0.179E+02, 0.179E+02] d Ewald = 0.1788824E+02-0.263E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001005 1 .order -0.000915 -0.001349 -0.000481 (g-gl).g = 0.238E-02 g.g = 0.391E-02 gl.gl = 0.814E-02 g(Force) = 0.391E-02 g(Stress)= 0.000E+00 ortho = 0.205E-03 gamma = 0.29298 trial = 0.33955 opt step = 0.44358 (harmonic = 0.52790) maximal distance =0.00207776 next E = -1371.815112 (d E = -0.00108) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3999185E-03 (-0.1944643E-02) number of electron 1119.9999969 magnetization augmentation part 70.0635992 magnetization free energy = -0.135107352322E+04 energy without entropy= -0.135107352322E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4401556E-04 (-0.5010688E-04) number of electron 1119.9999969 magnetization augmentation part 70.0633035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0893 1.0893 free energy = -0.135107356723E+04 energy without entropy= -0.135107356723E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.2426415E-05 (-0.1121724E-05) number of electron 1119.9999969 magnetization augmentation part 70.0633035 magnetization free energy = -0.135107356481E+04 energy without entropy= -0.135107356481E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3706 2 -42.6959 3 -43.3706 4 -42.7113 5 -42.8546 6 -43.0165 7 -42.6845 8 -42.6959 9 -42.6167 10 -42.7113 11 -42.8546 12 -42.9497 13 -43.0165 14 -42.6845 15 -42.6167 16 -42.9497 17 -98.0323 18 -98.7525 19 -98.6999 20 -98.1562 21 -98.0323 22 -98.5196 23 -98.7731 24 -98.7525 25 -98.6999 26 -98.1562 27 -98.8831 28 -98.5196 29 -98.7731 30 -98.5062 31 -98.8831 32 -98.5062 33 -77.6359 34 -77.8334 35 -77.8636 36 -77.1816 37 -78.8567 38 -77.6359 39 -78.0756 40 -78.4370 41 -78.2410 42 -78.4394 43 -77.6837 44 -78.2814 45 -78.3419 46 -77.4859 47 -78.3635 48 -78.0134 49 -77.9923 50 -77.8334 51 -78.2633 52 -78.3486 53 -77.8636 54 -78.1832 55 -78.5354 56 -78.3015 57 -78.2840 58 -77.8220 59 -77.1816 60 -77.8390 61 -78.0947 62 -78.5319 63 -78.5700 64 -78.8366 65 -78.6123 66 -78.3897 67 -78.4262 68 -78.2021 69 -78.8567 70 -78.7761 71 -79.1689 72 -78.5428 73 -78.6489 74 -78.9050 75 -78.1313 76 -78.0756 77 -78.4370 78 -78.0961 79 -78.2410 80 -78.4394 81 -77.6837 82 -78.4578 83 -78.2814 84 -78.3419 85 -77.4859 86 -78.3963 87 -78.3635 88 -78.0134 89 -77.9923 90 -78.5312 91 -78.2633 92 -78.3486 93 -78.1162 94 -78.1832 95 -78.5354 96 -78.2270 97 -78.3015 98 -78.2840 99 -77.8220 100 -78.3691 101 -77.8390 102 -78.0947 103 -77.8480 104 -78.5319 105 -78.7766 106 -78.4669 107 -78.8953 108 -78.5700 109 -78.8366 110 -78.6123 111 -78.7398 112 -78.3897 113 -78.4262 114 -78.2021 115 -78.9839 116 -78.7761 117 -79.1689 118 -79.1101 119 -78.5428 120 -78.6489 121 -78.9050 122 -78.6631 123 -78.1313 124 -78.6619 125 -78.0961 126 -78.4578 127 -78.3963 128 -78.5312 129 -78.1162 130 -78.2270 131 -78.3691 132 -77.8480 133 -78.7766 134 -78.4669 135 -78.8953 136 -78.7398 137 -78.9839 138 -79.1101 139 -78.6631 140 -78.6619 141 -42.5990 142 -42.1851 143 -41.8471 144 -42.2070 145 -41.8451 146 -42.0599 147 -41.4172 148 -41.5845 149 -42.3736 150 -42.3736 151 -41.7108 152 -41.8440 153 -41.8794 154 -42.0183 155 -41.7961 156 -41.2842 157 -42.5990 158 -42.0162 159 -42.3635 160 -42.1851 161 -42.0529 162 -42.4032 163 -41.5804 164 -42.1028 165 -42.8724 166 -42.0900 167 -42.0661 168 -41.8325 169 -41.6086 170 -42.2517 171 -41.8471 172 -42.5475 173 -42.2070 174 -42.1973 175 -41.4905 176 -43.0526 177 -42.1466 178 -40.9812 179 -41.8451 180 -42.0599 181 -41.4172 182 -41.8098 183 -41.5845 184 -42.3736 185 -42.3736 186 -42.3081 187 -41.7108 188 -41.8440 189 -41.8794 190 -42.2789 191 -42.0183 192 -41.7961 193 -41.2842 194 -42.4093 195 -42.0162 196 -42.3635 197 -42.5843 198 -42.0529 199 -42.4032 200 -42.7236 201 -41.5804 202 -42.1028 203 -42.8724 204 -42.1664 205 -42.0900 206 -42.0661 207 -41.8325 208 -41.9542 209 -41.6086 210 -42.1992 211 -42.2517 212 -42.2606 213 -42.5475 214 -42.1973 215 -41.4905 216 -43.0526 217 -42.1466 218 -40.9812 219 -41.8098 220 -42.3081 221 -42.2789 222 -42.4093 223 -42.5843 224 -42.7236 225 -42.1664 226 -41.9542 227 -42.1992 228 -42.2606 229 -39.1705 230 -38.5408 231 -38.7342 232 -38.6648 233 -38.7826 234 -39.1705 235 -39.0265 236 -38.5408 237 -38.7575 238 -38.7342 239 -38.6648 240 -38.7826 241 -38.7652 242 -39.0265 243 -38.7575 244 -38.7652 245 -96.5206 246 -96.3379 247 -96.9546 248 -96.6755 249 -96.7044 250 -96.5206 251 -97.3781 252 -96.3379 253 -97.2767 254 -96.9546 255 -96.6755 256 -96.7044 257 -96.1299 258 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-.365E-01 -.391E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.34735 15.13195 10.29022 -0.007094 -0.000949 -0.001157 -0.38586 6.25613 12.69126 -0.005204 -0.004408 0.000007 2.40191 2.39900 10.29022 -0.007094 -0.000949 -0.001157 1.51133 10.09396 15.97106 0.018882 -0.003315 -0.003927 5.87404 15.35861 9.76993 0.001494 -0.006601 -0.009188 8.41835 7.56531 18.82883 0.013125 -0.007386 -0.012023 3.74217 12.77008 12.80519 0.000678 -0.003052 -0.009793 -1.44042 18.98909 12.69126 -0.005204 -0.004408 0.000007 8.08843 13.97124 18.89063 0.000481 0.010454 0.009137 0.45677 22.82691 15.97106 0.018882 -0.003315 -0.003927 6.92859 2.62566 9.76993 0.001494 -0.006601 -0.009188 6.20529 10.20859 15.93312 0.012205 0.018975 0.012313 7.36379 20.29826 18.82883 0.013125 -0.007386 -0.012023 4.79673 0.03713 12.80519 0.000678 -0.003052 -0.009793 9.14299 1.23828 18.89063 0.000481 0.010454 0.009137 5.15073 22.94154 15.93312 0.012205 0.018975 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21.10782 11.85299 -0.001865 0.011130 -0.004731 1.07074 4.16141 13.64660 0.002800 0.003443 -0.010195 6.55910 14.68672 20.94463 -0.005798 -0.012712 0.002233 -0.19081 14.30889 16.54019 0.009155 0.005178 0.008856 1.54217 20.47779 16.61187 -0.003591 0.006287 0.012164 6.07528 4.91729 8.81348 0.003153 -0.015702 -0.011148 1.52582 18.28560 19.71040 0.000474 -0.008173 0.018242 4.79400 10.37290 18.24386 -0.014374 -0.007898 -0.009601 0.64464 21.00114 17.81260 -0.019666 0.000216 0.002782 7.48219 4.57533 8.26113 0.013723 0.001478 -0.006550 0.34210 18.07461 20.67145 -0.005996 0.008218 0.005728 6.26344 9.91295 18.47702 0.002920 0.007075 0.001747 6.41988 23.41367 13.37205 0.000924 0.006949 -0.000749 0.10054 2.50046 11.26172 0.010801 -0.023028 -0.006844 -0.49867 11.59249 15.36471 0.011250 -0.002404 -0.001895 4.90283 23.60912 13.57650 0.000797 -0.004449 -0.005450 0.92288 1.78230 12.44916 0.002681 -0.025055 0.007221 0.64742 12.61118 15.01774 0.003107 0.002586 0.007657 0.00740 21.20814 11.80082 -0.000152 0.001759 0.005555 7.77582 4.25845 13.81828 0.005590 0.008517 0.000658 -0.42409 13.91478 21.19143 -0.007986 -0.019307 0.005332 6.58030 14.57102 16.78529 0.005866 -0.003899 0.015452 0.18541 21.04859 13.34315 -0.008813 0.009429 -0.001868 7.39752 4.18717 12.29442 -0.000504 -0.001250 -0.004923 -0.10216 15.31316 20.57899 0.006598 -0.002135 -0.004119 6.21274 13.05855 17.02297 -0.004170 -0.011486 0.001176 1.10902 20.93810 9.00655 -0.007268 0.003349 -0.004655 5.07571 17.47652 16.89323 -0.019150 0.005084 0.011455 1.68146 19.91371 7.95278 -0.004202 -0.004724 -0.000709 3.62924 17.96918 17.28864 -0.005068 0.006490 -0.001338 6.83554 1.48808 13.82474 0.002179 0.007437 -0.012885 7.36049 0.00876 13.72710 -0.002979 0.006925 0.005884 6.11610 6.44475 18.43317 -0.000545 0.000540 -0.002288 0.94711 8.78236 19.90643 0.017624 0.008944 -0.000012 5.83632 8.01455 18.48609 0.007280 0.005698 -0.011688 1.30498 7.16622 19.88678 -0.005451 -0.014385 0.010783 1.66650 2.22747 17.75744 0.002556 -0.006053 -0.006598 0.86375 1.57594 16.54019 0.009155 0.005178 0.008856 3.73944 23.10585 18.24386 -0.014374 -0.007898 -0.009601 5.20888 22.64591 18.47702 0.002920 0.007075 0.001747 -1.55322 24.32545 15.36471 0.011250 -0.002404 -0.001895 -0.40714 25.34413 15.01774 0.003107 0.002586 0.007657 7.63486 1.83807 16.78529 0.005866 -0.003899 0.015452 7.26730 0.32559 17.02297 -0.004170 -0.011486 0.001176 6.13027 4.74357 16.89323 -0.019150 0.005084 0.011455 4.68379 5.23622 17.28864 -0.005068 0.006490 -0.001338 8.87139 7.92362 9.19269 0.001523 0.008807 -0.005553 4.73926 9.91294 10.31390 0.000718 0.001810 -0.004796 5.80644 6.64596 14.09847 -0.000624 0.001826 0.003778 1.91079 18.99936 11.18603 -0.001751 0.000466 -0.007159 5.75750 2.54792 18.92286 0.006996 0.000755 0.006635 7.81683 20.65657 9.19269 0.001523 0.008807 -0.005553 -0.79958 17.44518 16.65719 -0.001771 -0.006883 0.001422 3.68470 22.64590 10.31390 0.000718 0.001810 -0.004796 2.80218 15.68205 15.33116 0.005839 -0.001338 0.007776 4.75188 19.37892 14.09847 -0.000624 0.001826 0.003778 2.96535 6.26640 11.18603 -0.001751 0.000466 -0.007159 4.70295 15.28087 18.92286 0.006996 0.000755 0.006635 1.83251 12.68458 18.97614 0.001794 0.002532 0.015248 0.25498 4.71223 16.65719 -0.001771 -0.006883 0.001422 3.85674 2.94909 15.33116 0.005839 -0.001338 0.007776 0.77795 25.41754 18.97614 0.001794 0.002532 0.015248 1.63127 9.71914 10.34899 -0.004376 0.006615 -0.006708 7.71886 10.27878 11.25271 -0.005855 -0.003839 -0.001707 3.07641 5.99179 15.63081 0.003737 0.000485 0.005599 4.67636 19.65704 9.63290 -0.001924 -0.001470 -0.001921 2.84536 3.62279 18.37594 -0.003296 -0.001661 0.005170 0.57671 22.45210 10.34899 -0.004376 0.006615 -0.006708 5.97525 16.14845 15.52713 -0.003006 -0.000705 -0.008191 6.66430 23.01173 11.25271 -0.005855 -0.003839 -0.001707 -0.15503 14.90866 14.53322 -0.003857 0.003650 -0.011170 2.02185 18.72474 15.63081 0.003737 0.000485 0.005599 5.73092 6.92409 9.63290 -0.001924 -0.001470 -0.001921 1.79080 16.35575 18.37594 -0.003296 -0.001661 0.005170 4.56375 12.04415 20.00092 -0.000362 -0.000787 -0.000969 7.02981 3.41549 15.52713 -0.003006 -0.000705 -0.008191 0.89953 2.17570 14.53322 -0.003857 0.003650 -0.011170 3.50919 24.77711 20.00092 -0.000362 -0.000787 -0.000969 ----------------------------------------------------------------------------------- total drift: -0.063278 0.020768 -0.007775 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8151761744 eV energy without entropy= -1371.8151761744 energy(sigma->0) = -1371.81517617 d Force = 0.1236905E-03[ 0.999E-04, 0.147E-03] d Energy = 0.1405303E-03-0.168E-04 d Force = 0.5481060E+01[ 0.548E+01, 0.548E+01] d Ewald = 0.5481059E+01 0.103E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5000198E-03 (-0.7613971E-02) number of electron 1119.9999968 magnetization augmentation part 70.0644296 magnetization free energy = -0.135107406725E+04 energy without entropy= -0.135107406725E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1616892E-03 (-0.1866397E-03) number of electron 1119.9999968 magnetization augmentation part 70.0639397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0772 1.0772 free energy = -0.135107422894E+04 energy without entropy= -0.135107422894E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1239682E-04 (-0.5120321E-05) number of electron 1119.9999968 magnetization augmentation part 70.0641635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4921 1.0542 1.9299 free energy = -0.135107421654E+04 energy without entropy= -0.135107421654E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.2156128E-05 (-0.2446217E-05) number of electron 1119.9999968 magnetization augmentation part 70.0641635 magnetization free energy = -0.135107421439E+04 energy without entropy= -0.135107421439E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3689 2 -42.6960 3 -43.3689 4 -42.7108 5 -42.8531 6 -43.0146 7 -42.6843 8 -42.6960 9 -42.6163 10 -42.7108 11 -42.8531 12 -42.9502 13 -43.0146 14 -42.6843 15 -42.6163 16 -42.9502 17 -98.0322 18 -98.7526 19 -98.6983 20 -98.1551 21 -98.0322 22 -98.5183 23 -98.7718 24 -98.7526 25 -98.6983 26 -98.1551 27 -98.8819 28 -98.5183 29 -98.7718 30 -98.5057 31 -98.8819 32 -98.5057 33 -77.6306 34 -77.8338 35 -77.8615 36 -77.1886 37 -78.8563 38 -77.6306 39 -78.0773 40 -78.4347 41 -78.2414 42 -78.4390 43 -77.6819 44 -78.2816 45 -78.3399 46 -77.4885 47 -78.3636 48 -78.0128 49 -77.9901 50 -77.8338 51 -78.2620 52 -78.3473 53 -77.8615 54 -78.1821 55 -78.5360 56 -78.3011 57 -78.2828 58 -77.8225 59 -77.1886 60 -77.8375 61 -78.0932 62 -78.5319 63 -78.5705 64 -78.8361 65 -78.6121 66 -78.3884 67 -78.4250 68 -78.2025 69 -78.8563 70 -78.7771 71 -79.1700 72 -78.5428 73 -78.6491 74 -78.9041 75 -78.1315 76 -78.0773 77 -78.4347 78 -78.0952 79 -78.2414 80 -78.4390 81 -77.6819 82 -78.4566 83 -78.2816 84 -78.3399 85 -77.4885 86 -78.3951 87 -78.3636 88 -78.0128 89 -77.9901 90 -78.5294 91 -78.2620 92 -78.3473 93 -78.1165 94 -78.1821 95 -78.5360 96 -78.2267 97 -78.3011 98 -78.2828 99 -77.8225 100 -78.3686 101 -77.8375 102 -78.0932 103 -77.8479 104 -78.5319 105 -78.7765 106 -78.4651 107 -78.8935 108 -78.5705 109 -78.8361 110 -78.6121 111 -78.7395 112 -78.3884 113 -78.4250 114 -78.2025 115 -78.9833 116 -78.7771 117 -79.1700 118 -79.1094 119 -78.5428 120 -78.6491 121 -78.9041 122 -78.6626 123 -78.1315 124 -78.6622 125 -78.0952 126 -78.4566 127 -78.3951 128 -78.5294 129 -78.1165 130 -78.2267 131 -78.3686 132 -77.8479 133 -78.7765 134 -78.4651 135 -78.8935 136 -78.7395 137 -78.9833 138 -79.1094 139 -78.6626 140 -78.6622 141 -42.5985 142 -42.1839 143 -41.8480 144 -42.2074 145 -41.8440 146 -42.0608 147 -41.4163 148 -41.5870 149 -42.3707 150 -42.3736 151 -41.7113 152 -41.8366 153 -41.8755 154 -42.0177 155 -41.7981 156 -41.2828 157 -42.5985 158 -42.0162 159 -42.3649 160 -42.1839 161 -42.0542 162 -42.4079 163 -41.5805 164 -42.1017 165 -42.8721 166 -42.0898 167 -42.0683 168 -41.8311 169 -41.6094 170 -42.2529 171 -41.8480 172 -42.5477 173 -42.2074 174 -42.1950 175 -41.4884 176 -43.0542 177 -42.1463 178 -40.9779 179 -41.8440 180 -42.0608 181 -41.4163 182 -41.8076 183 -41.5870 184 -42.3707 185 -42.3736 186 -42.3057 187 -41.7113 188 -41.8366 189 -41.8755 190 -42.2793 191 -42.0177 192 -41.7981 193 -41.2828 194 -42.4079 195 -42.0162 196 -42.3649 197 -42.5824 198 -42.0542 199 -42.4079 200 -42.7223 201 -41.5805 202 -42.1017 203 -42.8721 204 -42.1623 205 -42.0898 206 -42.0683 207 -41.8311 208 -41.9545 209 -41.6094 210 -42.1975 211 -42.2529 212 -42.2623 213 -42.5477 214 -42.1950 215 -41.4884 216 -43.0542 217 -42.1463 218 -40.9779 219 -41.8076 220 -42.3057 221 -42.2793 222 -42.4079 223 -42.5824 224 -42.7223 225 -42.1623 226 -41.9545 227 -42.1975 228 -42.2623 229 -39.1706 230 -38.5418 231 -38.7341 232 -38.6642 233 -38.7836 234 -39.1706 235 -39.0265 236 -38.5418 237 -38.7579 238 -38.7341 239 -38.6642 240 -38.7836 241 -38.7649 242 -39.0265 243 -38.7579 244 -38.7649 245 -96.5209 246 -96.3378 247 -96.9539 248 -96.6764 249 -96.7054 250 -96.5209 251 -97.3794 252 -96.3378 253 -97.2767 254 -96.9539 255 -96.6764 256 -96.7054 257 -96.1293 258 -97.3794 259 -97.2767 260 -96.1293 E-fermi : -3.3450 XC(G=0): -4.1964 alpha+bet : -3.4415 Fermi energy: -3.3450194206 k-point 1 : 0.0000 0.0000 0.0000 band 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0.95266 2.58015 20.57899 0.006061 -0.006506 -0.003571 2.16326 8.20512 9.00612 -0.007069 0.003638 -0.004405 2.73516 7.18061 7.95218 -0.002497 -0.004900 -0.002512 0.61266 24.34041 11.59877 -0.004177 0.000536 0.004619 5.78102 14.22113 13.82448 0.001458 0.007383 -0.013377 0.29715 24.41373 13.12445 -0.003854 -0.002549 0.012727 6.30591 12.74168 13.72725 -0.008005 0.011525 0.001827 5.06177 19.17766 18.43307 0.000037 0.003735 -0.001183 -0.10755 21.51471 19.90718 0.020399 0.020630 0.005561 4.78223 20.74751 18.48589 0.003897 0.009360 -0.013562 0.25083 19.89887 19.88644 -0.006857 -0.013466 0.009607 5.93325 19.82697 11.24463 0.000991 0.005622 0.008238 1.85778 5.46367 14.08313 0.004306 0.006283 0.008213 6.07492 13.18713 20.51743 0.005372 0.012047 0.008655 0.61212 14.96048 17.75752 -0.001733 -0.011285 -0.006845 6.64101 21.10759 11.85282 -0.001813 0.017757 -0.005485 1.07079 4.16123 13.64643 0.004590 0.012579 -0.012279 6.55929 14.68679 20.94477 -0.004279 -0.013717 0.001794 -0.19069 14.30895 16.54019 0.009800 0.003586 0.016191 1.54185 20.47761 16.61284 -0.002261 0.004317 0.010464 6.07493 4.91770 8.81313 0.016306 -0.034483 -0.019276 1.52618 18.28514 19.71053 -0.009069 0.000034 0.028976 4.79374 10.37243 18.24355 -0.015018 -0.007220 -0.009027 0.64507 21.00192 17.81354 -0.024412 -0.002206 0.008768 7.48193 4.57536 8.26092 0.021543 0.004561 -0.009013 0.34181 18.07468 20.67147 -0.002969 0.011557 0.003643 6.26342 9.91320 18.47719 0.000655 0.006832 0.000338 6.42006 23.41405 13.37194 -0.001509 0.007946 0.001482 0.10047 2.50035 11.26169 0.009658 -0.022172 -0.005326 -0.49852 11.59217 15.36461 0.018115 -0.001948 -0.004183 4.90296 23.60904 13.57633 -0.003190 -0.004509 -0.007564 0.92269 1.78193 12.44897 0.002976 -0.025379 0.020897 0.64765 12.61108 15.01796 0.002177 -0.001941 0.007538 0.00720 21.20824 11.80083 0.000128 0.001526 0.005599 7.77584 4.25846 13.81838 0.006550 0.010713 -0.004351 -0.42406 13.91461 21.19150 -0.008772 -0.018981 0.006766 6.58051 14.57119 16.78521 0.006977 -0.016626 0.025235 0.18506 21.04864 13.34320 -0.008629 0.009163 -0.002520 7.39768 4.18714 12.29448 -0.004433 -0.003970 -0.009038 -0.10190 15.31311 20.57899 0.006061 -0.006506 -0.003571 6.21282 13.05848 17.02313 -0.005754 -0.013532 -0.000493 1.10870 20.93807 9.00612 -0.007069 0.003638 -0.004405 5.07568 17.47644 16.89320 -0.023229 0.008456 0.018250 1.68060 19.91357 7.95218 -0.002497 -0.004900 -0.002512 3.62933 17.96919 17.28883 -0.010850 0.007843 -0.002949 6.83558 1.48817 13.82448 0.001458 0.007383 -0.013377 7.36047 0.00873 13.72725 -0.008005 0.011525 0.001827 6.11633 6.44471 18.43307 0.000037 0.003735 -0.001183 0.94700 8.78176 19.90718 0.020399 0.020630 0.005561 5.83679 8.01455 18.48589 0.003897 0.009360 -0.013562 1.30539 7.16592 19.88644 -0.006857 -0.013466 0.009607 1.66668 2.22753 17.75752 -0.001733 -0.011285 -0.006845 0.86387 1.57599 16.54019 0.009800 0.003586 0.016191 3.73918 23.10538 18.24355 -0.015018 -0.007220 -0.009027 5.20886 22.64616 18.47719 0.000655 0.006832 0.000338 -1.55308 24.32513 15.36461 0.018115 -0.001948 -0.004183 -0.40691 25.34403 15.01796 0.002177 -0.001941 0.007538 7.63507 1.83824 16.78521 0.006977 -0.016626 0.025235 7.26738 0.32552 17.02313 -0.005754 -0.013532 -0.000493 6.13024 4.74348 16.89320 -0.023229 0.008456 0.018250 4.68389 5.23624 17.28883 -0.010850 0.007843 -0.002949 8.87121 7.92370 9.19254 0.001678 0.008459 -0.005728 4.73919 9.91298 10.31371 0.000727 0.001439 -0.003585 5.80633 6.64597 14.09867 -0.001072 0.001668 0.003663 1.91069 18.99958 11.18565 -0.001535 -0.000557 -0.005794 5.75769 2.54790 18.92298 0.006144 0.000684 0.006716 7.81665 20.65665 9.19254 0.001678 0.008459 -0.005728 -0.79957 17.44506 16.65712 -0.001834 -0.006735 0.001578 3.68463 22.64594 10.31371 0.000727 0.001439 -0.003585 2.80222 15.68212 15.33127 0.005644 -0.001489 0.007241 4.75177 19.37893 14.09867 -0.001072 0.001668 0.003663 2.96525 6.26662 11.18565 -0.001535 -0.000557 -0.005794 4.70313 15.28086 18.92298 0.006144 0.000684 0.006716 1.83266 12.68456 18.97645 0.001430 0.002261 0.015218 0.25499 4.71210 16.65712 -0.001834 -0.006735 0.001578 3.85678 2.94917 15.33127 0.005644 -0.001489 0.007241 0.77810 25.41752 18.97645 0.001430 0.002261 0.015218 1.63132 9.71907 10.34889 -0.004475 0.007002 -0.006899 7.71871 10.27867 11.25248 -0.005485 -0.002778 -0.001029 3.07622 5.99178 15.63112 0.003988 0.000460 0.005510 4.67627 19.65700 9.63256 -0.001571 -0.001880 -0.001779 2.84534 3.62281 18.37614 -0.003125 -0.001837 0.005108 0.57676 22.45202 10.34889 -0.004475 0.007002 -0.006899 5.97525 16.14854 15.52704 -0.002981 -0.001180 -0.006918 6.66415 23.01163 11.25248 -0.005485 -0.002778 -0.001029 -0.15500 14.90862 14.53316 -0.003883 0.003810 -0.009594 2.02166 18.72473 15.63112 0.003988 0.000460 0.005510 5.73083 6.92405 9.63256 -0.001571 -0.001880 -0.001779 1.79079 16.35576 18.37614 -0.003125 -0.001837 0.005108 4.56389 12.04414 20.00114 0.000059 0.000150 -0.000829 7.02981 3.41559 15.52704 -0.002981 -0.001180 -0.006918 0.89956 2.17567 14.53316 -0.003883 0.003810 -0.009594 3.50934 24.77710 20.00114 0.000059 0.000150 -0.000829 ----------------------------------------------------------------------------------- total drift: -0.057280 0.017209 -0.003552 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8152169634 eV energy without entropy= -1371.8152169634 energy(sigma->0) = -1371.81521696 d Force = 0.2479181E-04[-0.150E-03, 0.200E-03] d Energy = 0.4078897E-04-0.160E-04 d Force = 0.1096246E+02[ 0.110E+02, 0.110E+02] d Ewald = 0.1096246E+02 0.574E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2687369E-03 (-0.1404488E-02) number of electron 1119.9999968 magnetization augmentation part 70.0638291 magnetization free energy = -0.135107394781E+04 energy without entropy= -0.135107394781E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3175512E-04 (-0.3448307E-04) number of electron 1119.9999968 magnetization augmentation part 70.0639682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0236 1.0236 free energy = -0.135107397956E+04 energy without entropy= -0.135107397956E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1342763E-05 (-0.5208769E-06) number of electron 1119.9999968 magnetization augmentation part 70.0639682 magnetization free energy = -0.135107397822E+04 energy without entropy= -0.135107397822E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3688 2 -42.6959 3 -43.3688 4 -42.7107 5 -42.8531 6 -43.0146 7 -42.6843 8 -42.6959 9 -42.6162 10 -42.7107 11 -42.8531 12 -42.9500 13 -43.0146 14 -42.6843 15 -42.6162 16 -42.9500 17 -98.0322 18 -98.7524 19 -98.6985 20 -98.1554 21 -98.0322 22 -98.5187 23 -98.7719 24 -98.7524 25 -98.6985 26 -98.1554 27 -98.8819 28 -98.5187 29 -98.7719 30 -98.5058 31 -98.8819 32 -98.5058 33 -77.6327 34 -77.8334 35 -77.8624 36 -77.1856 37 -78.8565 38 -77.6327 39 -78.0764 40 -78.4353 41 -78.2409 42 -78.4387 43 -77.6827 44 -78.2812 45 -78.3401 46 -77.4873 47 -78.3634 48 -78.0128 49 -77.9907 50 -77.8334 51 -78.2625 52 -78.3474 53 -77.8624 54 -78.1824 55 -78.5352 56 -78.3013 57 -78.2828 58 -77.8221 59 -77.1856 60 -77.8380 61 -78.0934 62 -78.5319 63 -78.5703 64 -78.8361 65 -78.6121 66 -78.3885 67 -78.4248 68 -78.2019 69 -78.8565 70 -78.7768 71 -79.1695 72 -78.5427 73 -78.6491 74 -78.9041 75 -78.1317 76 -78.0764 77 -78.4353 78 -78.0954 79 -78.2409 80 -78.4387 81 -77.6827 82 -78.4567 83 -78.2812 84 -78.3401 85 -77.4873 86 -78.3951 87 -78.3634 88 -78.0128 89 -77.9907 90 -78.5296 91 -78.2625 92 -78.3474 93 -78.1161 94 -78.1824 95 -78.5352 96 -78.2267 97 -78.3013 98 -78.2828 99 -77.8221 100 -78.3683 101 -77.8380 102 -78.0934 103 -77.8479 104 -78.5319 105 -78.7766 106 -78.4655 107 -78.8938 108 -78.5703 109 -78.8361 110 -78.6121 111 -78.7395 112 -78.3885 113 -78.4248 114 -78.2019 115 -78.9831 116 -78.7768 117 -79.1695 118 -79.1096 119 -78.5427 120 -78.6491 121 -78.9041 122 -78.6627 123 -78.1317 124 -78.6621 125 -78.0954 126 -78.4567 127 -78.3951 128 -78.5296 129 -78.1161 130 -78.2267 131 -78.3683 132 -77.8479 133 -78.7766 134 -78.4655 135 -78.8938 136 -78.7395 137 -78.9831 138 -79.1096 139 -78.6627 140 -78.6621 141 -42.5990 142 -42.1844 143 -41.8477 144 -42.2070 145 -41.8446 146 -42.0601 147 -41.4167 148 -41.5860 149 -42.3719 150 -42.3735 151 -41.7107 152 -41.8396 153 -41.8775 154 -42.0168 155 -41.7965 156 -41.2835 157 -42.5990 158 -42.0166 159 -42.3643 160 -42.1844 161 -42.0537 162 -42.4057 163 -41.5805 164 -42.1024 165 -42.8717 166 -42.0899 167 -42.0672 168 -41.8315 169 -41.6094 170 -42.2526 171 -41.8477 172 -42.5479 173 -42.2070 174 -42.1962 175 -41.4888 176 -43.0525 177 -42.1458 178 -40.9786 179 -41.8446 180 -42.0601 181 -41.4167 182 -41.8087 183 -41.5860 184 -42.3719 185 -42.3735 186 -42.3069 187 -41.7107 188 -41.8396 189 -41.8775 190 -42.2788 191 -42.0168 192 -41.7965 193 -41.2835 194 -42.4081 195 -42.0166 196 -42.3643 197 -42.5834 198 -42.0537 199 -42.4057 200 -42.7229 201 -41.5805 202 -42.1024 203 -42.8717 204 -42.1644 205 -42.0899 206 -42.0672 207 -41.8315 208 -41.9542 209 -41.6094 210 -42.1986 211 -42.2526 212 -42.2616 213 -42.5479 214 -42.1962 215 -41.4888 216 -43.0525 217 -42.1458 218 -40.9786 219 -41.8087 220 -42.3069 221 -42.2788 222 -42.4081 223 -42.5834 224 -42.7229 225 -42.1644 226 -41.9542 227 -42.1986 228 -42.2616 229 -39.1706 230 -38.5419 231 -38.7341 232 -38.6642 233 -38.7836 234 -39.1706 235 -39.0264 236 -38.5419 237 -38.7578 238 -38.7341 239 -38.6642 240 -38.7836 241 -38.7648 242 -39.0264 243 -38.7578 244 -38.7648 245 -96.5209 246 -96.3381 247 -96.9541 248 -96.6759 249 -96.7051 250 -96.5209 251 -97.3790 252 -96.3381 253 -97.2768 254 -96.9541 255 -96.6759 256 -96.7051 257 -96.1294 258 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-15.7802 2.00000 141 -15.4358 2.00000 142 -15.4358 2.00000 143 -15.3144 2.00000 144 -15.3144 2.00000 145 -15.2817 2.00000 146 -15.2816 2.00000 147 -15.2772 2.00000 148 -15.2770 2.00000 149 -15.2420 2.00000 150 -15.2420 2.00000 151 -15.2137 2.00000 152 -15.2137 2.00000 153 -15.0986 2.00000 154 -15.0986 2.00000 155 -15.0791 2.00000 156 -15.0791 2.00000 157 -15.0334 2.00000 158 -15.0334 2.00000 159 -15.0304 2.00000 160 -15.0304 2.00000 161 -15.0208 2.00000 162 -15.0207 2.00000 163 -15.0082 2.00000 164 -15.0081 2.00000 165 -14.9984 2.00000 166 -14.9983 2.00000 167 -14.9871 2.00000 168 -14.9870 2.00000 169 -14.9828 2.00000 170 -14.9828 2.00000 171 -14.9497 2.00000 172 -14.9497 2.00000 173 -14.9435 2.00000 174 -14.9435 2.00000 175 -14.9199 2.00000 176 -14.9198 2.00000 177 -14.8993 2.00000 178 -14.8993 2.00000 179 -14.8905 2.00000 180 -14.8905 2.00000 181 -14.8720 2.00000 182 -14.8720 2.00000 183 -14.7971 2.00000 184 -14.7971 2.00000 185 -14.7649 2.00000 186 -14.7648 2.00000 187 -14.6780 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0.503E-01 0.590E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.34727 15.13192 10.29028 -0.007311 0.000062 -0.001749 -0.38584 6.25607 12.69118 -0.005153 -0.004298 -0.000577 2.40183 2.39896 10.29028 -0.007311 0.000062 -0.001749 1.51153 10.09388 15.97106 0.018818 -0.003593 -0.003100 5.87390 15.35874 9.76987 0.000088 -0.006401 -0.009193 8.41857 7.56525 18.82854 0.012634 -0.006798 -0.009240 3.74217 12.77009 12.80518 0.000281 -0.003190 -0.009531 -1.44040 18.98903 12.69118 -0.005153 -0.004298 -0.000577 8.08848 13.97132 18.89066 0.000694 0.009314 0.009469 0.45697 22.82684 15.97106 0.018818 -0.003593 -0.003100 6.92846 2.62578 9.76987 0.000088 -0.006401 -0.009193 6.20542 10.20871 15.93305 0.011522 0.018133 0.013190 7.36401 20.29820 18.82854 0.012634 -0.006798 -0.009240 4.79672 0.03713 12.80518 0.000281 -0.003190 -0.009531 9.14304 1.23836 18.89066 0.000694 0.009314 0.009469 5.15086 22.94167 15.93305 0.011522 0.018133 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-0.001986 0.005188 4.56383 12.04415 20.00105 0.000186 -0.000107 -0.000550 7.02981 3.41555 15.52708 -0.003017 -0.000832 -0.007428 0.89955 2.17568 14.53319 -0.003888 0.003641 -0.010140 3.50927 24.77710 20.00105 0.000186 -0.000107 -0.000550 ----------------------------------------------------------------------------------- total drift: -0.060298 0.024362 -0.007954 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8152421056 eV energy without entropy= -1371.8152421056 energy(sigma->0) = -1371.81524211 d Force = 0.2968751E-04[-0.512E-05, 0.645E-04] d Energy = 0.2514224E-04 0.455E-05 d Force =-0.4705071E+01[-0.471E+01,-0.471E+01] d Ewald =-0.4705071E+01 0.272E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1140894E-02 (-0.1132876E-01) number of electron 1119.9999968 magnetization augmentation part 70.0639493 magnetization free energy = -0.135107512046E+04 energy without entropy= -0.135107512046E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2339301E-03 (-0.2635947E-03) number of electron 1119.9999968 magnetization augmentation part 70.0640253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9391 0.9391 free energy = -0.135107535439E+04 energy without entropy= -0.135107535439E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1260954E-04 (-0.5934193E-05) number of electron 1119.9999968 magnetization augmentation part 70.0640593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3851 1.0236 1.7465 free energy = -0.135107534178E+04 energy without entropy= -0.135107534178E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1868480E-05 (-0.4023547E-05) number of electron 1119.9999968 magnetization augmentation part 70.0640593 magnetization free energy = -0.135107533991E+04 energy without entropy= -0.135107533991E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3686 2 -42.6961 3 -43.3686 4 -42.7113 5 -42.8542 6 -43.0140 7 -42.6846 8 -42.6961 9 -42.6159 10 -42.7113 11 -42.8542 12 -42.9503 13 -43.0140 14 -42.6846 15 -42.6159 16 -42.9503 17 -98.0324 18 -98.7532 19 -98.6980 20 -98.1552 21 -98.0324 22 -98.5183 23 -98.7718 24 -98.7532 25 -98.6980 26 -98.1552 27 -98.8814 28 -98.5183 29 -98.7718 30 -98.5059 31 -98.8814 32 -98.5059 33 -77.6353 34 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-41.2835 194 -42.4080 195 -42.0169 196 -42.3675 197 -42.5829 198 -42.0535 199 -42.4073 200 -42.7218 201 -41.5812 202 -42.1019 203 -42.8697 204 -42.1648 205 -42.0904 206 -42.0668 207 -41.8316 208 -41.9524 209 -41.6091 210 -42.2002 211 -42.2534 212 -42.2608 213 -42.5473 214 -42.1953 215 -41.4879 216 -43.0518 217 -42.1439 218 -40.9769 219 -41.8075 220 -42.3065 221 -42.2790 222 -42.4080 223 -42.5829 224 -42.7218 225 -42.1648 226 -41.9524 227 -42.2002 228 -42.2608 229 -39.1706 230 -38.5415 231 -38.7336 232 -38.6639 233 -38.7838 234 -39.1706 235 -39.0268 236 -38.5415 237 -38.7580 238 -38.7336 239 -38.6639 240 -38.7838 241 -38.7649 242 -39.0268 243 -38.7580 244 -38.7649 245 -96.5205 246 -96.3381 247 -96.9538 248 -96.6755 249 -96.7056 250 -96.5205 251 -97.3787 252 -96.3381 253 -97.2765 254 -96.9538 255 -96.6755 256 -96.7056 257 -96.1288 258 -97.3787 259 -97.2765 260 -96.1288 E-fermi : -3.3447 XC(G=0): -4.1973 alpha+bet : -3.4415 Fermi energy: -3.3447249505 k-point 1 : 0.0000 0.0000 0.0000 band 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-1.55284 24.32488 15.36451 0.017214 -0.001852 -0.003984 -0.40672 25.34396 15.01820 0.001560 -0.004003 0.007390 7.63527 1.83827 16.78532 0.004924 -0.011282 0.018362 7.26739 0.32536 17.02325 -0.002713 -0.006475 0.000920 6.13003 4.74348 16.89330 -0.017598 0.005533 0.012196 4.68389 5.23631 17.28894 -0.004956 0.007422 0.000098 8.87109 7.92383 9.19238 0.001938 0.007940 -0.005629 4.73915 9.91303 10.31354 0.000131 0.001910 -0.004276 5.80624 6.64599 14.09885 -0.001154 0.001562 0.003036 1.91061 18.99974 11.18532 -0.001362 -0.000125 -0.005347 5.75789 2.54789 18.92313 0.005928 0.000983 0.006793 7.81653 20.65679 9.19238 0.001938 0.007940 -0.005629 -0.79958 17.44491 16.65708 -0.001560 -0.006929 0.001009 3.68459 22.64598 10.31354 0.000131 0.001910 -0.004276 2.80229 15.68216 15.33141 0.005741 -0.001432 0.007072 4.75168 19.37895 14.09885 -0.001154 0.001562 0.003036 2.96516 6.26678 11.18532 -0.001362 -0.000125 -0.005347 4.70333 15.28085 18.92313 0.005928 0.000983 0.006793 1.83278 12.68457 18.97681 0.001162 0.002598 0.013664 0.25498 4.71195 16.65708 -0.001560 -0.006929 0.001009 3.85685 2.94921 15.33141 0.005741 -0.001432 0.007072 0.77822 25.41752 18.97681 0.001162 0.002598 0.013664 1.63131 9.71907 10.34876 -0.004608 0.006675 -0.006389 7.71855 10.27857 11.25231 -0.005233 -0.002514 -0.000992 3.07611 5.99177 15.63138 0.004052 0.000454 0.004615 4.67618 19.65696 9.63229 -0.001528 -0.001398 -0.001639 2.84531 3.62280 18.37632 -0.002434 -0.002135 0.004977 0.57676 22.45203 10.34876 -0.004608 0.006675 -0.006389 5.97522 16.14861 15.52691 -0.003088 -0.001260 -0.006192 6.66399 23.01152 11.25231 -0.005233 -0.002514 -0.000992 -0.15501 14.90863 14.53303 -0.003686 0.003253 -0.008618 2.02156 18.72473 15.63138 0.004052 0.000454 0.004615 5.73074 6.92401 9.63229 -0.001528 -0.001398 -0.001639 1.79075 16.35576 18.37632 -0.002434 -0.002135 0.004977 4.56400 12.04414 20.00130 -0.000238 0.000528 -0.000651 7.02978 3.41565 15.52691 -0.003088 -0.001260 -0.006192 0.89955 2.17567 14.53303 -0.003686 0.003253 -0.008618 3.50945 24.77709 20.00130 -0.000238 0.000528 -0.000651 ----------------------------------------------------------------------------------- total drift: -0.056546 0.021977 -0.001904 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8160426077 eV energy without entropy= -1371.8160426077 energy(sigma->0) = -1371.81604261 d Force = 0.7715446E-03[ 0.644E-03, 0.900E-03] d Energy = 0.8005021E-03-0.290E-04 d Force = 0.1475644E+02[ 0.148E+02, 0.148E+02] d Ewald = 0.1475644E+02-0.676E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000801 1 .order -0.000772 -0.000900 -0.000644 (g-gl).g = 0.535E-02 g.g = 0.502E-02 gl.gl = 0.391E-02 g(Force) = 0.502E-02 g(Stress)= 0.000E+00 ortho = 0.574E-04 gamma = 1.36853 trial = 0.17628 opt step = 0.61939 (harmonic = 0.61939) maximal distance =0.00431403 next E = -1371.816822 (d E = -0.00158) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1190437E-02 (-0.7129578E-01) number of electron 1119.9999968 magnetization augmentation part 70.0644695 magnetization free energy = -0.135107653221E+04 energy without entropy= -0.135107653221E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1444330E-02 (-0.1643893E-02) number of electron 1119.9999968 magnetization augmentation part 70.0646505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 0.9594 free energy = -0.135107797654E+04 energy without entropy= -0.135107797654E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7888921E-04 (-0.3975559E-04) number of electron 1119.9999968 magnetization augmentation part 70.0646292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 1.0156 1.7732 free energy = -0.135107789765E+04 energy without entropy= -0.135107789765E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1756495E-04 (-0.2677353E-04) number of electron 1119.9999968 magnetization augmentation part 70.0645469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3106 2.0541 0.9388 0.9388 free energy = -0.135107788009E+04 energy without entropy= -0.135107788009E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1020016E-05 (-0.4401548E-05) number of electron 1119.9999968 magnetization augmentation part 70.0645469 magnetization free energy = -0.135107787907E+04 energy without entropy= -0.135107787907E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3677 2 -42.6966 3 -43.3677 4 -42.7133 5 -42.8574 6 -43.0123 7 -42.6855 8 -42.6966 9 -42.6150 10 -42.7133 11 -42.8574 12 -42.9516 13 -43.0123 14 -42.6855 15 -42.6150 16 -42.9516 17 -98.0326 18 -98.7554 19 -98.6966 20 -98.1543 21 -98.0326 22 -98.5174 23 -98.7712 24 -98.7554 25 -98.6966 26 -98.1543 27 -98.8800 28 -98.5174 29 -98.7712 30 -98.5065 31 -98.8800 32 -98.5065 33 -77.6430 34 -77.8383 35 -77.8638 36 -77.1711 37 -78.8611 38 -77.6430 39 -78.0735 40 -78.4402 41 -78.2453 42 -78.4376 43 -77.6782 44 -78.2811 45 -78.3394 46 -77.4799 47 -78.3689 48 -78.0124 49 -77.9984 50 -77.8383 51 -78.2611 52 -78.3497 53 -77.8638 54 -78.1878 55 -78.5324 56 -78.3023 57 -78.2797 58 -77.8240 59 -77.1711 60 -77.8338 61 -78.0864 62 -78.5335 63 -78.5690 64 -78.8346 65 -78.6136 66 -78.3882 67 -78.4246 68 -78.2081 69 -78.8611 70 -78.7790 71 -79.1741 72 -78.5446 73 -78.6480 74 -78.9033 75 -78.1320 76 -78.0735 77 -78.4402 78 -78.0983 79 -78.2453 80 -78.4376 81 -77.6782 82 -78.4577 83 -78.2811 84 -78.3394 85 -77.4799 86 -78.3929 87 -78.3689 88 -78.0124 89 -77.9984 90 -78.5267 91 -78.2611 92 -78.3497 93 -78.1155 94 -78.1878 95 -78.5324 96 -78.2279 97 -78.3023 98 -78.2797 99 -77.8240 100 -78.3648 101 -77.8338 102 -78.0864 103 -77.8482 104 -78.5335 105 -78.7773 106 -78.4598 107 -78.8906 108 -78.5690 109 -78.8346 110 -78.6136 111 -78.7404 112 -78.3882 113 -78.4246 114 -78.2081 115 -78.9841 116 -78.7790 117 -79.1741 118 -79.1108 119 -78.5446 120 -78.6480 121 -78.9033 122 -78.6610 123 -78.1320 124 -78.6644 125 -78.0983 126 -78.4577 127 -78.3929 128 -78.5267 129 -78.1155 130 -78.2279 131 -78.3648 132 -77.8482 133 -78.7773 134 -78.4598 135 -78.8906 136 -78.7404 137 -78.9841 138 -79.1108 139 -78.6610 140 -78.6644 141 -42.6049 142 -42.1859 143 -41.8528 144 -42.2052 145 -41.8473 146 -42.0580 147 -41.4163 148 -41.5847 149 -42.3695 150 -42.3747 151 -41.7150 152 -41.8346 153 -41.8831 154 -42.0121 155 -41.7965 156 -41.2839 157 -42.6049 158 -42.0185 159 -42.3764 160 -42.1859 161 -42.0533 162 -42.4116 163 -41.5831 164 -42.1011 165 -42.8642 166 -42.0920 167 -42.0657 168 -41.8318 169 -41.6088 170 -42.2556 171 -41.8528 172 -42.5463 173 -42.2052 174 -42.1935 175 -41.4852 176 -43.0493 177 -42.1389 178 -40.9722 179 -41.8473 180 -42.0580 181 -41.4163 182 -41.8050 183 -41.5847 184 -42.3695 185 -42.3747 186 -42.3060 187 -41.7150 188 -41.8346 189 -41.8831 190 -42.2799 191 -42.0121 192 -41.7965 193 -41.2839 194 -42.4080 195 -42.0185 196 -42.3764 197 -42.5828 198 -42.0533 199 -42.4116 200 -42.7201 201 -41.5831 202 -42.1011 203 -42.8642 204 -42.1664 205 -42.0920 206 -42.0657 207 -41.8318 208 -41.9477 209 -41.6088 210 -42.2047 211 -42.2556 212 -42.2590 213 -42.5463 214 -42.1935 215 -41.4852 216 -43.0493 217 -42.1389 218 -40.9722 219 -41.8050 220 -42.3060 221 -42.2799 222 -42.4080 223 -42.5828 224 -42.7201 225 -42.1664 226 -41.9477 227 -42.2047 228 -42.2590 229 -39.1703 230 -38.5405 231 -38.7324 232 -38.6630 233 -38.7847 234 -39.1703 235 -39.0280 236 -38.5405 237 -38.7587 238 -38.7324 239 -38.6630 240 -38.7847 241 -38.7655 242 -39.0280 243 -38.7587 244 -38.7655 245 -96.5193 246 -96.3385 247 -96.9530 248 -96.6743 249 -96.7075 250 -96.5193 251 -97.3783 252 -96.3385 253 -97.2765 254 -96.9530 255 -96.6743 256 -96.7075 257 -96.1274 258 -97.3783 259 -97.2765 260 -96.1274 E-fermi : -3.3440 XC(G=0): -4.1998 alpha+bet : -3.4415 Fermi energy: -3.3439695121 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8762 2.00000 2 -31.8762 2.00000 3 -31.7475 2.00000 4 -31.7475 2.00000 5 -31.5134 2.00000 6 -31.5134 2.00000 7 -31.4974 2.00000 8 -31.4974 2.00000 9 -31.4935 2.00000 10 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2.00000 110 -22.6264 2.00000 111 -22.5632 2.00000 112 -22.5632 2.00000 113 -22.4471 2.00000 114 -22.4470 2.00000 115 -22.2847 2.00000 116 -22.2847 2.00000 117 -22.2151 2.00000 118 -22.2151 2.00000 119 -22.2096 2.00000 120 -22.2096 2.00000 121 -22.1801 2.00000 122 -22.1801 2.00000 123 -22.0869 2.00000 124 -22.0869 2.00000 125 -17.0104 2.00000 126 -17.0104 2.00000 127 -16.8787 2.00000 128 -16.8786 2.00000 129 -16.6177 2.00000 130 -16.6177 2.00000 131 -16.3534 2.00000 132 -16.3534 2.00000 133 -16.2622 2.00000 134 -16.2621 2.00000 135 -16.1875 2.00000 136 -16.1874 2.00000 137 -15.9424 2.00000 138 -15.9423 2.00000 139 -15.7783 2.00000 140 -15.7783 2.00000 141 -15.4355 2.00000 142 -15.4355 2.00000 143 -15.3140 2.00000 144 -15.3140 2.00000 145 -15.2813 2.00000 146 -15.2813 2.00000 147 -15.2789 2.00000 148 -15.2788 2.00000 149 -15.2435 2.00000 150 -15.2435 2.00000 151 -15.2151 2.00000 152 -15.2150 2.00000 153 -15.0995 2.00000 154 -15.0994 2.00000 155 -15.0799 2.00000 156 -15.0798 2.00000 157 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0.009577 0.002728 6.12947 4.74340 16.89353 -0.007805 0.001917 0.004405 4.68399 5.23652 17.28942 0.003888 0.007874 0.006207 8.87059 7.92426 9.19183 0.002429 0.006221 -0.004609 4.73897 9.91319 10.31291 -0.000553 0.002702 -0.004993 5.80590 6.64606 14.09950 -0.002199 0.001286 0.001813 1.91028 19.00037 11.18407 -0.000516 0.000008 -0.003444 5.75857 2.54786 18.92362 0.004772 0.001053 0.006160 7.81603 20.65721 9.19183 0.002429 0.006221 -0.004609 -0.79961 17.44439 16.65690 -0.001026 -0.007127 0.000985 3.68441 22.64614 10.31291 -0.000553 0.002702 -0.004993 2.80252 15.68235 15.33188 0.005276 -0.001864 0.005349 4.75135 19.37902 14.09950 -0.002199 0.001286 0.001813 2.96484 6.26742 11.18407 -0.000516 0.000008 -0.003444 4.70402 15.28081 18.92362 0.004772 0.001053 0.006160 1.83323 12.68456 18.97804 0.000353 0.001939 0.012354 0.25495 4.71143 16.65690 -0.001026 -0.007127 0.000985 3.85708 2.94940 15.33188 0.005276 -0.001864 0.005349 0.77868 25.41751 18.97804 0.000353 0.001939 0.012354 1.63135 9.71900 10.34834 -0.005129 0.005718 -0.006056 7.71798 10.27820 11.25162 -0.004509 -0.001522 0.000234 3.07565 5.99174 15.63238 0.002989 0.000692 0.005036 4.67587 19.65681 9.63126 -0.002757 -0.000469 -0.003635 2.84520 3.62281 18.37701 -0.000370 -0.003193 0.004061 0.57680 22.45196 10.34834 -0.005129 0.005718 -0.006056 5.97516 16.14887 15.52649 -0.003452 -0.001515 -0.003779 6.66343 23.01115 11.25162 -0.004509 -0.001522 0.000234 -0.15501 14.90861 14.53264 -0.002556 0.002179 -0.006007 2.02109 18.72470 15.63238 0.002989 0.000692 0.005036 5.73043 6.92386 9.63126 -0.002757 -0.000469 -0.003635 1.79064 16.35577 18.37701 -0.000370 -0.003193 0.004061 4.56444 12.04411 20.00193 0.000697 0.002405 0.000304 7.02972 3.41591 15.52649 -0.003452 -0.001515 -0.003779 0.89955 2.17565 14.53264 -0.002556 0.002179 -0.006007 3.50988 24.77706 20.00193 0.000697 0.002405 0.000304 ----------------------------------------------------------------------------------- total drift: -0.047083 0.008333 -0.006594 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8171693853 eV energy without entropy= -1371.8171693853 energy(sigma->0) = -1371.81716939 d Force = 0.1076445E-02[ 0.535E-03, 0.162E-02] d Energy = 0.1126778E-02-0.503E-04 d Force = 0.3710383E+02[ 0.371E+02, 0.371E+02] d Ewald = 0.3710384E+02-0.133E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.4650751E-03 (-0.1737147E-01) number of electron 1119.9999968 magnetization augmentation part 70.0648004 magnetization free energy = -0.135107834516E+04 energy without entropy= -0.135107834516E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3576517E-03 (-0.4041456E-03) number of electron 1119.9999968 magnetization augmentation part 70.0648751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9735 0.9735 free energy = -0.135107870282E+04 energy without entropy= -0.135107870282E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1796483E-04 (-0.9195525E-05) number of electron 1119.9999968 magnetization augmentation part 70.0648823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4125 1.0067 1.8182 free energy = -0.135107868485E+04 energy without entropy= -0.135107868485E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1610490E-05 (-0.6320076E-05) number of electron 1119.9999968 magnetization augmentation part 70.0648823 magnetization free energy = -0.135107868324E+04 energy without entropy= -0.135107868324E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3671 2 -42.6969 3 -43.3671 4 -42.7144 5 -42.8592 6 -43.0113 7 -42.6862 8 -42.6969 9 -42.6144 10 -42.7144 11 -42.8592 12 -42.9524 13 -43.0113 14 -42.6862 15 -42.6144 16 -42.9524 17 -98.0328 18 -98.7565 19 -98.6960 20 -98.1539 21 -98.0328 22 -98.5169 23 -98.7709 24 -98.7565 25 -98.6960 26 -98.1539 27 -98.8793 28 -98.5169 29 -98.7709 30 -98.5068 31 -98.8793 32 -98.5068 33 -77.6464 34 -77.8404 35 -77.8635 36 -77.1667 37 -78.8629 38 -77.6464 39 -78.0729 40 -78.4410 41 -78.2468 42 -78.4372 43 -77.6761 44 -78.2817 45 -78.3392 46 -77.4778 47 -78.3705 48 -78.0122 49 -78.0010 50 -77.8404 51 -78.2607 52 -78.3503 53 -77.8635 54 -78.1895 55 -78.5323 56 -78.3024 57 -78.2790 58 -77.8250 59 -77.1667 60 -77.8325 61 -78.0840 62 -78.5341 63 -78.5685 64 -78.8341 65 -78.6138 66 -78.3882 67 -78.4246 68 -78.2105 69 -78.8629 70 -78.7799 71 -79.1759 72 -78.5451 73 -78.6475 74 -78.9030 75 -78.1318 76 -78.0729 77 -78.4410 78 -78.0994 79 -78.2468 80 -78.4372 81 -77.6761 82 -78.4579 83 -78.2817 84 -78.3392 85 -77.4778 86 -78.3921 87 -78.3705 88 -78.0122 89 -78.0010 90 -78.5257 91 -78.2607 92 -78.3503 93 -78.1159 94 -78.1895 95 -78.5323 96 -78.2282 97 -78.3024 98 -78.2790 99 -77.8250 100 -78.3637 101 -77.8325 102 -78.0840 103 -77.8481 104 -78.5341 105 -78.7777 106 -78.4578 107 -78.8896 108 -78.5685 109 -78.8341 110 -78.6138 111 -78.7406 112 -78.3882 113 -78.4246 114 -78.2105 115 -78.9844 116 -78.7799 117 -79.1759 118 -79.1112 119 -78.5451 120 -78.6475 121 -78.9030 122 -78.6603 123 -78.1318 124 -78.6650 125 -78.0994 126 -78.4579 127 -78.3921 128 -78.5257 129 -78.1159 130 -78.2282 131 -78.3637 132 -77.8481 133 -78.7777 134 -78.4578 135 -78.8896 136 -78.7406 137 -78.9844 138 -79.1112 139 -78.6603 140 -78.6650 141 -42.6075 142 -42.1870 143 -41.8548 144 -42.2048 145 -41.8482 146 -42.0571 147 -41.4160 148 -41.5842 149 -42.3687 150 -42.3749 151 -41.7163 152 -41.8329 153 -41.8854 154 -42.0104 155 -41.7964 156 -41.2843 157 -42.6075 158 -42.0194 159 -42.3811 160 -42.1870 161 -42.0534 162 -42.4139 163 -41.5840 164 -42.1007 165 -42.8614 166 -42.0928 167 -42.0651 168 -41.8317 169 -41.6085 170 -42.2565 171 -41.8548 172 -42.5460 173 -42.2048 174 -42.1929 175 -41.4838 176 -43.0481 177 -42.1362 178 -40.9701 179 -41.8482 180 -42.0571 181 -41.4160 182 -41.8039 183 -41.5842 184 -42.3687 185 -42.3749 186 -42.3058 187 -41.7163 188 -41.8329 189 -41.8854 190 -42.2802 191 -42.0104 192 -41.7964 193 -41.2843 194 -42.4080 195 -42.0194 196 -42.3811 197 -42.5829 198 -42.0534 199 -42.4139 200 -42.7193 201 -41.5840 202 -42.1007 203 -42.8614 204 -42.1672 205 -42.0928 206 -42.0651 207 -41.8317 208 -41.9452 209 -41.6085 210 -42.2070 211 -42.2565 212 -42.2580 213 -42.5460 214 -42.1929 215 -41.4838 216 -43.0481 217 -42.1362 218 -40.9701 219 -41.8039 220 -42.3058 221 -42.2802 222 -42.4080 223 -42.5829 224 -42.7193 225 -42.1672 226 -41.9452 227 -42.2070 228 -42.2580 229 -39.1700 230 -38.5398 231 -38.7316 232 -38.6624 233 -38.7851 234 -39.1700 235 -39.0287 236 -38.5398 237 -38.7591 238 -38.7316 239 -38.6624 240 -38.7851 241 -38.7657 242 -39.0287 243 -38.7591 244 -38.7657 245 -96.5187 246 -96.3386 247 -96.9526 248 -96.6738 249 -96.7084 250 -96.5187 251 -97.3782 252 -96.3386 253 -97.2765 254 -96.9526 255 -96.6738 256 -96.7084 257 -96.1267 258 -97.3782 259 -97.2765 260 -96.1267 E-fermi : -3.3437 XC(G=0): -4.1999 alpha+bet : -3.4415 Fermi energy: -3.3436866885 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8759 2.00000 2 -31.8759 2.00000 3 -31.7482 2.00000 4 -31.7482 2.00000 5 -31.5138 2.00000 6 -31.5138 2.00000 7 -31.4976 2.00000 8 -31.4976 2.00000 9 -31.4939 2.00000 10 -31.4939 2.00000 11 -31.4603 2.00000 12 -31.4603 2.00000 13 -31.3833 2.00000 14 -31.3833 2.00000 15 -31.2611 2.00000 16 -31.2611 2.00000 17 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2.00000 164 -15.0079 2.00000 165 -14.9994 2.00000 166 -14.9994 2.00000 167 -14.9874 2.00000 168 -14.9873 2.00000 169 -14.9822 2.00000 170 -14.9822 2.00000 171 -14.9509 2.00000 172 -14.9508 2.00000 173 -14.9417 2.00000 174 -14.9416 2.00000 175 -14.9182 2.00000 176 -14.9181 2.00000 177 -14.8973 2.00000 178 -14.8973 2.00000 179 -14.8905 2.00000 180 -14.8904 2.00000 181 -14.8701 2.00000 182 -14.8701 2.00000 183 -14.7950 2.00000 184 -14.7950 2.00000 185 -14.7627 2.00000 186 -14.7627 2.00000 187 -14.6756 2.00000 188 -14.6756 2.00000 189 -13.2237 2.00000 190 -13.2233 2.00000 191 -13.1468 2.00000 192 -13.1457 2.00000 193 -13.0036 2.00000 194 -13.0008 2.00000 195 -12.8504 2.00000 196 -12.8348 2.00000 197 -12.7593 2.00000 198 -12.7352 2.00000 199 -12.5812 2.00000 200 -12.5785 2.00000 201 -12.4542 2.00000 202 -12.4504 2.00000 203 -12.3333 2.00000 204 -12.3270 2.00000 205 -11.8288 2.00000 206 -11.8284 2.00000 207 -11.7657 2.00000 208 -11.7656 2.00000 209 -11.6197 2.00000 210 -11.6197 2.00000 211 -11.5519 2.00000 212 -11.5444 2.00000 213 -11.5288 2.00000 214 -11.5184 2.00000 215 -11.4054 2.00000 216 -11.4050 2.00000 217 -11.3710 2.00000 218 -11.3687 2.00000 219 -11.3602 2.00000 220 -11.3564 2.00000 221 -11.2777 2.00000 222 -11.2758 2.00000 223 -11.2137 2.00000 224 -11.2103 2.00000 225 -11.1832 2.00000 226 -11.1767 2.00000 227 -11.1684 2.00000 228 -11.1673 2.00000 229 -11.1150 2.00000 230 -11.1138 2.00000 231 -11.0464 2.00000 232 -11.0463 2.00000 233 -10.9991 2.00000 234 -10.9985 2.00000 235 -10.9684 2.00000 236 -10.9572 2.00000 237 -10.9501 2.00000 238 -10.9390 2.00000 239 -10.9130 2.00000 240 -10.9105 2.00000 241 -10.8913 2.00000 242 -10.8846 2.00000 243 -10.8582 2.00000 244 -10.8578 2.00000 245 -10.8285 2.00000 246 -10.8182 2.00000 247 -10.7787 2.00000 248 -10.7722 2.00000 249 -10.7368 2.00000 250 -10.7308 2.00000 251 -10.7183 2.00000 252 -10.7176 2.00000 253 -10.7030 2.00000 254 -10.6670 2.00000 255 -10.5716 2.00000 256 -10.5522 2.00000 257 -10.5163 2.00000 258 -10.5153 2.00000 259 -10.4861 2.00000 260 -10.4794 2.00000 261 -10.4624 2.00000 262 -10.3714 2.00000 263 -10.3587 2.00000 264 -10.3585 2.00000 265 -10.3126 2.00000 266 -10.3007 2.00000 267 -10.2922 2.00000 268 -10.2766 2.00000 269 -10.2763 2.00000 270 -10.2302 2.00000 271 -10.1502 2.00000 272 -10.1462 2.00000 273 -10.0808 2.00000 274 -10.0783 2.00000 275 -9.9925 2.00000 276 -9.9879 2.00000 277 -9.9402 2.00000 278 -9.9399 2.00000 279 -9.9381 2.00000 280 -9.9242 2.00000 281 -9.8957 2.00000 282 -9.8867 2.00000 283 -9.8579 2.00000 284 -9.8565 2.00000 285 -9.7665 2.00000 286 -9.7647 2.00000 287 -9.7529 2.00000 288 -9.7485 2.00000 289 -9.6392 2.00000 290 -9.6368 2.00000 291 -9.5386 2.00000 292 -9.5366 2.00000 293 -9.2300 2.00000 294 -9.2300 2.00000 295 -9.0632 2.00000 296 -9.0553 2.00000 297 -8.9408 2.00000 298 -8.9088 2.00000 299 -8.8717 2.00000 300 -8.8709 2.00000 301 -8.8582 2.00000 302 -8.8247 2.00000 303 -8.7227 2.00000 304 -8.7226 2.00000 305 -8.6589 2.00000 306 -8.6489 2.00000 307 -8.6333 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3.07542 5.99173 15.63288 0.002691 0.000481 0.004200 4.67571 19.65674 9.63074 -0.002846 -0.000533 -0.004151 2.84515 3.62282 18.37734 0.000809 -0.003410 0.003226 0.57682 22.45193 10.34813 -0.005562 0.005497 -0.005077 5.97513 16.14900 15.52628 -0.003634 -0.001626 -0.002060 6.66315 23.01097 11.25129 -0.003530 -0.000576 0.001657 -0.15501 14.90860 14.53244 -0.001861 0.001395 -0.004667 2.02086 18.72469 15.63288 0.002691 0.000481 0.004200 5.73027 6.92378 9.63074 -0.002846 -0.000533 -0.004151 1.79059 16.35577 18.37734 0.000809 -0.003410 0.003226 4.56466 12.04409 20.00224 0.001078 0.003624 0.001224 7.02968 3.41604 15.52628 -0.003634 -0.001626 -0.002060 0.89955 2.17564 14.53244 -0.001861 0.001395 -0.004667 3.51010 24.77705 20.00224 0.001078 0.003624 0.001224 ----------------------------------------------------------------------------------- total drift: -0.050242 0.008385 0.001224 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8172740527 eV energy without entropy= -1371.8172740527 energy(sigma->0) = -1371.81727405 d Force = 0.7009485E-04[-0.125E-03, 0.265E-03] d Energy = 0.1046673E-03-0.346E-04 d Force = 0.1835656E+02[ 0.184E+02, 0.184E+02] d Ewald = 0.1835656E+02 0.620E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1089887E-02 (-0.1985619E-01) number of electron 1119.9999968 magnetization augmentation part 70.0649050 magnetization free energy = -0.135107977474E+04 energy without entropy= -0.135107977474E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4233308E-03 (-0.4759689E-03) number of electron 1119.9999968 magnetization augmentation part 70.0655656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9763 0.9763 free energy = -0.135108019807E+04 energy without entropy= -0.135108019807E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2420103E-04 (-0.1099192E-04) number of electron 1119.9999968 magnetization augmentation part 70.0650701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 1.0636 1.7501 free energy = -0.135108017387E+04 energy without entropy= -0.135108017387E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1831184E-05 (-0.7601942E-05) number of electron 1119.9999968 magnetization augmentation part 70.0650701 magnetization free energy = -0.135108017204E+04 energy without entropy= -0.135108017204E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3648 2 -42.6975 3 -43.3648 4 -42.7136 5 -42.8588 6 -43.0098 7 -42.6857 8 -42.6975 9 -42.6140 10 -42.7136 11 -42.8588 12 -42.9524 13 -43.0098 14 -42.6857 15 -42.6140 16 -42.9524 17 -98.0328 18 -98.7564 19 -98.6968 20 -98.1552 21 -98.0328 22 -98.5177 23 -98.7700 24 -98.7564 25 -98.6968 26 -98.1552 27 -98.8783 28 -98.5177 29 -98.7700 30 -98.5070 31 -98.8783 32 -98.5070 33 -77.6451 34 -77.8384 35 -77.8609 36 -77.1729 37 -78.8637 38 -77.6451 39 -78.0704 40 -78.4405 41 -78.2450 42 -78.4377 43 -77.6767 44 -78.2816 45 -78.3409 46 -77.4779 47 -78.3709 48 -78.0086 49 -78.0018 50 -77.8384 51 -78.2617 52 -78.3500 53 -77.8609 54 -78.1887 55 -78.5273 56 -78.3037 57 -78.2811 58 -77.8249 59 -77.1729 60 -77.8349 61 -78.0858 62 -78.5336 63 -78.5676 64 -78.8338 65 -78.6153 66 -78.3870 67 -78.4234 68 -78.2131 69 -78.8637 70 -78.7800 71 -79.1754 72 -78.5454 73 -78.6471 74 -78.9037 75 -78.1323 76 -78.0704 77 -78.4405 78 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2.00000 317 -8.3885 2.00000 318 -8.3656 2.00000 319 -8.3611 2.00000 320 -8.3555 2.00000 321 -8.2408 2.00000 322 -8.2357 2.00000 323 -8.1834 2.00000 324 -8.1822 2.00000 325 -8.1553 2.00000 326 -8.1328 2.00000 327 -8.0991 2.00000 328 -8.0956 2.00000 329 -8.0485 2.00000 330 -8.0472 2.00000 331 -8.0213 2.00000 332 -8.0138 2.00000 333 -8.0068 2.00000 334 -8.0055 2.00000 335 -7.6136 2.00000 336 -7.6112 2.00000 337 -7.5269 2.00000 338 -7.5141 2.00000 339 -7.4927 2.00000 340 -7.4888 2.00000 341 -7.4534 2.00000 342 -7.4529 2.00000 343 -7.3345 2.00000 344 -7.3265 2.00000 345 -7.2585 2.00000 346 -7.2535 2.00000 347 -7.2351 2.00000 348 -7.2288 2.00000 349 -7.2087 2.00000 350 -7.2013 2.00000 351 -7.1538 2.00000 352 -7.1530 2.00000 353 -7.1345 2.00000 354 -7.1288 2.00000 355 -7.1204 2.00000 356 -7.1170 2.00000 357 -7.0972 2.00000 358 -7.0884 2.00000 359 -7.0554 2.00000 360 -7.0542 2.00000 361 -7.0296 2.00000 362 -7.0247 2.00000 363 -7.0215 2.00000 364 -7.0193 2.00000 365 -6.9894 2.00000 366 -6.9787 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2577006 Edisp (eV): -20.73800 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311854.44321315060.64975************ 994.02141 1912.00803 896.07585 Hartree330755.22720332880.80392************ 775.96660 1490.38418 637.40782 E(xc) -5019.16081 -5013.71266 -5019.81391 1.36919 1.88847 1.26498 Local ************************632090.19929 -1702.74826 -3325.48206 -1519.32722 n-local -1367.69601 -1362.44342 -1378.20211 -0.98181 8.64724 -1.26456 augment 324.47087 314.49531 325.49217 -3.69966 -3.98396 -0.04401 Kinetic 20556.96020 20347.07377 20548.56758 -57.79164 -84.99187 -14.20053 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.75825 -22.96030 -20.80468 0.61873 0.98729 0.68953 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22.45194 10.34786 -0.005587 0.005616 -0.003935 5.97506 16.14912 15.52605 -0.003963 -0.001372 -0.000693 6.66283 23.01077 11.25095 -0.003010 -0.000152 0.001987 -0.15503 14.90860 14.53220 -0.001942 0.000884 -0.004230 2.02065 18.72468 15.63343 0.001693 0.001309 0.003947 5.73009 6.92370 9.63018 -0.002825 0.001503 -0.003181 1.79054 16.35574 18.37772 0.002639 -0.003396 0.003661 4.56489 12.04411 20.00257 0.001322 0.003885 0.001255 7.02962 3.41616 15.52605 -0.003963 -0.001372 -0.000693 0.89953 2.17565 14.53220 -0.001942 0.000884 -0.004230 3.51033 24.77707 20.00257 0.001322 0.003885 0.001255 ----------------------------------------------------------------------------------- total drift: -0.043412 -0.003497 0.002158 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8181737071 eV energy without entropy= -1371.8181737071 energy(sigma->0) = -1371.81817371 d Force = 0.8176984E-03[ 0.581E-03, 0.105E-02] d Energy = 0.8996544E-03-0.820E-04 d Force = 0.2127040E+02[ 0.213E+02, 0.213E+02] d Ewald = 0.2127040E+02 0.716E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000900 1 .order -0.000818 -0.001054 -0.000581 (g-gl).g = 0.630E-02 g.g = 0.656E-02 gl.gl = 0.502E-02 g(Force) = 0.656E-02 g(Stress)= 0.000E+00 ortho =-0.568E-03 gamma = 1.25433 trial = 0.18028 opt step = 0.26738 (harmonic = 0.40163) maximal distance =0.00234383 next E = -1371.818323 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4638345E-03 (-0.4657277E-02) number of electron 1119.9999968 magnetization augmentation part 70.0648994 magnetization free energy = -0.135108063770E+04 energy without entropy= -0.135108063770E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.9927618E-04 (-0.1131749E-03) number of electron 1119.9999968 magnetization augmentation part 70.0652702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9990 0.9990 free energy = -0.135108073698E+04 energy without entropy= -0.135108073698E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.5994676E-05 (-0.2464574E-05) number of electron 1119.9999968 magnetization augmentation part 70.0652702 magnetization free energy = -0.135108073098E+04 energy without entropy= -0.135108073098E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3637 2 -42.6977 3 -43.3637 4 -42.7130 5 -42.8584 6 -43.0090 7 -42.6854 8 -42.6977 9 -42.6139 10 -42.7130 11 -42.8584 12 -42.9522 13 -43.0090 14 -42.6854 15 -42.6139 16 -42.9522 17 -98.0329 18 -98.7562 19 -98.6964 20 -98.1551 21 -98.0329 22 -98.5173 23 -98.7693 24 -98.7562 25 -98.6964 26 -98.1551 27 -98.8777 28 -98.5173 29 -98.7693 30 -98.5067 31 -98.8777 32 -98.5067 33 -77.6452 34 -77.8364 35 -77.8614 36 -77.1745 37 -78.8639 38 -77.6452 39 -78.0686 40 -78.4415 41 -78.2440 42 -78.4378 43 -77.6788 44 -78.2804 45 -78.3419 46 -77.4778 47 -78.3710 48 -78.0068 49 -78.0018 50 -77.8364 51 -78.2623 52 -78.3495 53 -77.8614 54 -78.1879 55 -78.5227 56 -78.3053 57 -78.2814 58 -77.8239 59 -77.1745 60 -77.8363 61 -78.0871 62 -78.5333 63 -78.5661 64 -78.8334 65 -78.6167 66 -78.3872 67 -78.4233 68 -78.2142 69 -78.8639 70 -78.7796 71 -79.1753 72 -78.5454 73 -78.6471 74 -78.9042 75 -78.1332 76 -78.0686 77 -78.4415 78 -78.0979 79 -78.2440 80 -78.4378 81 -77.6788 82 -78.4583 83 -78.2804 84 -78.3419 85 -77.4778 86 -78.3898 87 -78.3710 88 -78.0068 89 -78.0018 90 -78.5245 91 -78.2623 92 -78.3495 93 -78.1152 94 -78.1879 95 -78.5227 96 -78.2281 97 -78.3053 98 -78.2814 99 -77.8239 100 -78.3599 101 -77.8363 102 -78.0871 103 -77.8494 104 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-.446E-01 -.101E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.34559 15.13144 10.29080 -0.005169 -0.001735 -0.012774 -0.38589 6.25502 12.68999 -0.005743 0.000862 -0.004502 2.40015 2.39848 10.29080 -0.005169 -0.001735 -0.012774 1.51532 10.09267 15.97100 0.004548 -0.000967 0.007549 5.87209 15.36014 9.76859 -0.005141 0.011375 0.002252 8.42231 7.56409 18.82427 -0.008177 0.008306 0.026741 3.74212 12.76991 12.80446 -0.002319 -0.003942 0.004060 -1.44045 18.98798 12.68999 -0.005743 0.000862 -0.004502 8.08913 13.97295 18.89165 -0.000933 -0.006797 0.002244 0.46077 22.82562 15.97100 0.004548 -0.000967 0.007549 6.92665 2.62719 9.76859 -0.005141 0.011375 0.002252 6.20789 10.21142 15.93296 -0.005917 -0.001468 0.005212 7.36776 20.29705 18.82427 -0.008177 0.008306 0.026741 4.79668 0.03695 12.80446 -0.002319 -0.003942 0.004060 9.14369 1.23999 18.89165 -0.000933 -0.006797 0.002244 5.15333 22.94437 15.93296 -0.005917 -0.001468 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-0.003065 0.004410 4.56500 12.04412 20.00273 0.001293 0.004066 0.001596 7.02959 3.41622 15.52594 -0.004172 -0.001158 -0.000335 0.89952 2.17565 14.53208 -0.001786 0.000583 -0.004185 3.51044 24.77707 20.00273 0.001293 0.004066 0.001596 ----------------------------------------------------------------------------------- total drift: -0.056253 0.002121 0.003301 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8184475548 eV energy without entropy= -1371.8184475548 energy(sigma->0) = -1371.81844755 d Force = 0.2476009E-03[ 0.214E-03, 0.281E-03] d Energy = 0.2738477E-03-0.262E-04 d Force = 0.1027890E+02[ 0.103E+02, 0.103E+02] d Ewald = 0.1027890E+02-0.142E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.4374400E-03 (-0.1834759E-01) number of electron 1119.9999968 magnetization augmentation part 70.0648555 magnetization free energy = -0.135108117442E+04 energy without entropy= -0.135108117442E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3737858E-03 (-0.4247499E-03) number of electron 1119.9999968 magnetization augmentation part 70.0655539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0035 1.0035 free energy = -0.135108154820E+04 energy without entropy= -0.135108154820E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2205861E-04 (-0.1029240E-04) number of electron 1119.9999968 magnetization augmentation part 70.0650815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 1.0670 1.7819 free energy = -0.135108152615E+04 energy without entropy= -0.135108152615E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4107467E-05 (-0.6109447E-05) number of electron 1119.9999968 magnetization augmentation part 70.0650815 magnetization free energy = -0.135108152204E+04 energy without entropy= -0.135108152204E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3606 2 -42.6984 3 -43.3606 4 -42.7118 5 -42.8574 6 -43.0073 7 -42.6847 8 -42.6984 9 -42.6135 10 -42.7118 11 -42.8574 12 -42.9521 13 -43.0073 14 -42.6847 15 -42.6135 16 -42.9521 17 -98.0328 18 -98.7559 19 -98.6969 20 -98.1564 21 -98.0328 22 -98.5181 23 -98.7682 24 -98.7559 25 -98.6969 26 -98.1564 27 -98.8765 28 -98.5181 29 -98.7682 30 -98.5068 31 -98.8765 32 -98.5068 33 -77.6433 34 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1.83402 12.68457 18.98044 -0.002378 -0.000946 0.009225 0.25489 4.71037 16.65661 -0.000315 -0.007264 0.001218 3.85759 2.94969 15.33282 0.003676 -0.002099 0.003934 0.77947 25.41752 18.98044 -0.002378 -0.000946 0.009225 1.63131 9.71900 10.34748 -0.005564 0.005303 -0.003170 7.71692 10.27754 11.25047 -0.001975 -0.000183 0.001673 3.07490 5.99171 15.63422 0.000803 0.001318 0.003118 4.67526 19.65654 9.62936 -0.003789 0.005024 -0.002009 2.84503 3.62275 18.37827 0.005633 -0.003318 0.005065 0.57675 22.45196 10.34748 -0.005564 0.005303 -0.003170 5.97497 16.14929 15.52572 -0.004598 -0.000709 0.000536 6.66236 23.01049 11.25047 -0.001975 -0.000183 0.001673 -0.15505 14.90860 14.53185 -0.002072 -0.000169 -0.003721 2.02034 18.72466 15.63422 0.000803 0.001318 0.003118 5.72982 6.92359 9.62936 -0.003789 0.005024 -0.002009 1.79047 16.35571 18.37827 0.005633 -0.003318 0.005065 4.56522 12.04414 20.00305 0.000706 0.003805 0.001344 7.02952 3.41634 15.52572 -0.004598 -0.000709 0.000536 0.89950 2.17565 14.53185 -0.002072 -0.000169 -0.003721 3.51066 24.77709 20.00305 0.000706 0.003805 0.001344 ----------------------------------------------------------------------------------- total drift: -0.053769 -0.010598 0.006297 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8186675916 eV energy without entropy= -1371.8186675916 energy(sigma->0) = -1371.81866759 d Force = 0.1804671E-03[-0.679E-04, 0.429E-03] d Energy = 0.2200369E-03-0.396E-04 d Force = 0.2056007E+02[ 0.206E+02, 0.206E+02] d Ewald = 0.2056007E+02-0.775E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.1112929E-02 (-0.1059611E-01) number of electron 1119.9999968 magnetization augmentation part 70.0640648 magnetization free energy = -0.135108263907E+04 energy without entropy= -0.135108263907E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2186275E-03 (-0.2603696E-03) number of electron 1119.9999968 magnetization augmentation part 70.0648356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 0.9596 free energy = -0.135108285770E+04 energy without entropy= -0.135108285770E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1312672E-04 (-0.7130153E-05) number of electron 1119.9999968 magnetization augmentation part 70.0643574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 1.0627 1.6946 free energy = -0.135108284458E+04 energy without entropy= -0.135108284458E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1380977E-07 (-0.4376227E-05) number of electron 1119.9999968 magnetization augmentation part 70.0643574 magnetization free energy = -0.135108284459E+04 energy without entropy= -0.135108284459E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3585 2 -42.6973 3 -43.3585 4 -42.7116 5 -42.8567 6 -43.0062 7 -42.6841 8 -42.6973 9 -42.6136 10 -42.7116 11 -42.8567 12 -42.9523 13 -43.0062 14 -42.6841 15 -42.6136 16 -42.9523 17 -98.0327 18 -98.7544 19 -98.6969 20 -98.1576 21 -98.0327 22 -98.5183 23 -98.7669 24 -98.7544 25 -98.6969 26 -98.1576 27 -98.8760 28 -98.5183 29 -98.7669 30 -98.5067 31 -98.8760 32 -98.5067 33 -77.6422 34 -77.8351 35 -77.8587 36 -77.1796 37 -78.8636 38 -77.6422 39 -78.0691 40 -78.4378 41 -78.2418 42 -78.4375 43 -77.6796 44 -78.2800 45 -78.3417 46 -77.4822 47 -78.3692 48 -78.0052 49 -78.0005 50 -77.8351 51 -78.2626 52 -78.3474 53 -77.8587 54 -78.1864 55 -78.5196 56 -78.3038 57 -78.2827 58 -77.8242 59 -77.1796 60 -77.8368 61 -78.0853 62 -78.5318 63 -78.5641 64 -78.8316 65 -78.6192 66 -78.3845 67 -78.4218 68 -78.2178 69 -78.8636 70 -78.7796 71 -79.1724 72 -78.5448 73 -78.6462 74 -78.9059 75 -78.1337 76 -78.0691 77 -78.4378 78 -78.0966 79 -78.2418 80 -78.4375 81 -77.6796 82 -78.4573 83 -78.2800 84 -78.3417 85 -77.4822 86 -78.3876 87 -78.3692 88 -78.0052 89 -78.0005 90 -78.5226 91 -78.2626 92 -78.3474 93 -78.1158 94 -78.1864 95 -78.5196 96 -78.2272 97 -78.3038 98 -78.2827 99 -77.8242 100 -78.3578 101 -77.8368 102 -78.0853 103 -77.8492 104 -78.5318 105 -78.7770 106 -78.4508 107 -78.8856 108 -78.5641 109 -78.8316 110 -78.6192 111 -78.7445 112 -78.3845 113 -78.4218 114 -78.2178 115 -78.9853 116 -78.7796 117 -79.1724 118 -79.1106 119 -78.5448 120 -78.6462 121 -78.9059 122 -78.6595 123 -78.1337 124 -78.6659 125 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----------------------------------------------------------------------------------- total drift: -0.054136 0.000209 0.012222 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8194444184 eV energy without entropy= -1371.8194444184 energy(sigma->0) = -1371.81944442 d Force = 0.7260540E-03[ 0.595E-03, 0.857E-03] d Energy = 0.7768267E-03-0.508E-04 d Force = 0.1749855E+02[ 0.175E+02, 0.175E+02] d Ewald = 0.1749855E+02-0.131E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000777 1 .order -0.000726 -0.000857 -0.000595 (g-gl).g = 0.339E-02 g.g = 0.389E-02 gl.gl = 0.656E-02 g(Force) = 0.389E-02 g(Stress)= 0.000E+00 ortho =-0.390E-03 gamma = 0.51599 trial = 0.23254 opt step = 0.40684 (harmonic = 0.76226) maximal distance =0.00192424 next E = -1371.819689 (d E = -0.00102) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.7025532E-03 (-0.5957225E-02) number of electron 1119.9999968 magnetization augmentation part 70.0635080 magnetization free energy = -0.135108354713E+04 energy without entropy= -0.135108354713E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1228454E-03 (-0.1480806E-03) number of electron 1119.9999968 magnetization augmentation part 70.0641198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9703 0.9703 free energy = -0.135108366997E+04 energy without entropy= -0.135108366997E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.7865732E-05 (-0.4072983E-05) number of electron 1119.9999968 magnetization augmentation part 70.0641198 magnetization free energy = -0.135108366211E+04 energy without entropy= -0.135108366211E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3573 2 -42.6965 3 -43.3573 4 -42.7115 5 -42.8564 6 -43.0054 7 -42.6837 8 -42.6965 9 -42.6138 10 -42.7115 11 -42.8564 12 -42.9524 13 -43.0054 14 -42.6837 15 -42.6138 16 -42.9524 17 -98.0325 18 -98.7536 19 -98.6967 20 -98.1575 21 -98.0325 22 -98.5177 23 -98.7659 24 -98.7536 25 -98.6967 26 -98.1575 27 -98.8758 28 -98.5177 29 -98.7659 30 -98.5065 31 -98.8758 32 -98.5065 33 -77.6421 34 -77.8346 35 -77.8612 36 -77.1771 37 -78.8626 38 -77.6421 39 -78.0711 40 -78.4363 41 -78.2421 42 -78.4368 43 -77.6823 44 -78.2790 45 -78.3402 46 -77.4853 47 -78.3671 48 -78.0082 49 -77.9971 50 -77.8346 51 -78.2624 52 -78.3456 53 -77.8612 54 -78.1846 55 -78.5205 56 -78.3027 57 -78.2811 58 -77.8232 59 -77.1771 60 -77.8356 61 -78.0838 62 -78.5315 63 -78.5625 64 -78.8304 65 -78.6205 66 -78.3848 67 -78.4223 68 -78.2183 69 -78.8626 70 -78.7793 71 -79.1716 72 -78.5437 73 -78.6461 74 -78.9072 75 -78.1344 76 -78.0711 77 -78.4363 78 -78.0962 79 -78.2421 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2577026 Edisp (eV): -20.73619 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311795.40950314997.11124************ 992.66051 1910.30895 896.28062 Hartree330698.15186332819.98059************ 774.06823 1488.09001 637.87841 E(xc) -5019.11714 -5013.67158 -5019.77419 1.36698 1.88886 1.26096 Local ************************631971.01854 -1699.24301 -3321.33803 -1520.23891 n-local -1367.76779 -1362.51416 -1378.18458 -0.98962 8.69782 -1.23901 augment 324.45569 314.47977 325.48896 -3.71266 -3.98502 -0.03245 Kinetic 20556.70296 20346.84406 20548.24672 -57.88072 -85.09627 -14.07533 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.75593 -22.96157 -20.80537 0.61827 0.99148 0.69142 ------------------------------------------------------------------------------------- Total -2.71898 -14.43384 -4.68159 6.88797 -0.44222 0.52570 in kB -0.63628 -3.37770 -1.09555 1.61187 -0.10349 0.12302 external pressure = -1.70 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.275E+02 0.276E+02 0.312E+03 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-0.027326 0.004461 0.000660 3.62469 13.66169 17.01789 -0.003154 -0.000461 -0.007972 0.72993 24.90905 12.40084 0.002718 -0.003283 -0.003352 5.72406 13.40643 13.28508 -0.002420 -0.000769 -0.009583 5.37483 20.04385 18.83633 0.007133 0.000008 0.000256 -0.33435 20.67438 19.47820 -0.011524 -0.008020 0.014385 6.57894 20.10422 11.95274 -0.003963 0.000742 -0.008729 1.21987 5.10732 13.40119 -0.002154 0.006429 -0.005140 6.85581 13.83433 20.55792 -0.001385 0.010430 0.004959 0.00547 14.19305 17.50440 0.003765 -0.014424 0.000373 1.24076 21.29854 17.09351 -0.001733 -0.004844 0.011127 6.60331 4.15655 8.46326 0.014649 -0.015109 -0.005248 1.01272 18.76327 20.39567 0.018291 0.001403 0.006783 5.48914 9.77162 17.87915 0.005278 -0.003914 -0.009237 5.77576 23.72863 14.05983 -0.001434 -0.001216 0.000639 0.85377 1.87101 11.46255 -0.012281 -0.008047 0.005108 0.42490 11.65634 15.01968 0.013604 -0.010982 -0.002155 -0.14702 20.56099 12.55630 -0.002662 0.006613 -0.001040 7.97894 4.66428 12.93770 -0.002011 0.000198 -0.003431 -0.00990 14.32374 20.41132 0.003614 -0.002988 -0.015551 6.69697 13.82484 17.42456 0.012986 0.010424 0.012248 1.01467 20.01230 8.65464 -0.002604 0.001239 -0.003971 4.54192 17.85277 17.63926 0.005906 -0.007892 -0.000437 1.88393 24.09307 16.68821 0.011506 0.001485 0.009539 6.82120 23.81573 16.84481 0.014838 0.004480 0.001709 -0.59905 23.26472 17.78067 -0.002477 -0.003483 -0.001705 6.98422 22.34976 18.79279 0.002154 0.000427 -0.006425 4.26757 0.11812 14.78884 -0.002310 0.005000 0.003472 4.11836 24.78697 16.03987 -0.001660 -0.000406 -0.004920 7.49548 24.69690 19.01975 -0.004015 0.010910 -0.001299 4.67925 0.92873 17.01789 -0.003154 -0.000461 -0.007972 6.77862 0.67348 13.28508 -0.002420 -0.000769 -0.009583 6.42939 7.31090 18.83633 0.007133 0.000008 0.000256 0.72021 7.94143 19.47820 -0.011524 -0.008020 0.014385 1.06003 1.46010 17.50440 0.003765 -0.014424 0.000373 4.43458 22.50458 17.87915 0.005278 -0.003914 -0.009237 -0.62966 24.38929 15.01968 0.013604 -0.010982 -0.002155 7.75153 1.09188 17.42456 0.012986 0.010424 0.012248 5.59648 5.11982 17.63926 0.005906 -0.007892 -0.000437 7.63126 13.38749 10.69013 0.007750 -0.009530 -0.008224 6.10239 12.98630 10.59670 -0.022267 -0.005169 0.005202 1.66750 11.60778 11.60044 -0.006890 0.003518 0.012755 1.35322 11.68107 13.12743 -0.001721 0.002388 0.000692 6.98466 7.09225 11.24299 0.001344 0.006009 0.004477 0.80337 18.19613 14.08307 -0.001937 -0.003022 -0.000729 7.13179 0.45648 20.52179 -0.009002 -0.019207 -0.004811 7.69311 8.37363 11.85028 -0.005065 -0.007433 -0.003702 0.01739 16.89332 13.64336 0.006618 0.001439 -0.005103 7.61560 1.95380 20.94658 0.003474 0.009104 0.006345 2.59314 7.74322 16.62406 0.003914 0.013817 0.006799 5.01798 17.65200 8.80759 -0.005200 0.007343 -0.001368 2.58383 5.54630 19.71405 -0.008822 -0.018012 -0.001178 1.70152 8.27725 17.82398 -0.013596 0.003780 -0.001187 6.42631 17.30884 8.25776 0.000836 0.003156 -0.003153 1.39320 5.34353 20.67177 -0.009157 -0.018477 -0.002938 8.68582 0.65453 10.69013 0.007750 -0.009530 -0.008224 7.47648 10.68601 13.37083 0.006415 0.002433 -0.003770 -0.95477 15.23025 11.26082 0.011921 -0.021198 0.004131 7.15694 0.25335 10.59670 -0.022267 -0.005169 0.005202 5.95882 10.87478 13.57398 0.004568 0.002371 0.001025 -0.13356 14.50816 12.44874 0.002151 -0.010032 -0.016950 1.05977 8.47658 11.80134 0.000623 -0.001091 -0.000920 6.72224 16.99264 13.81926 0.002048 0.004505 0.000390 0.63041 1.17870 21.19191 -0.005681 0.001164 0.003021 1.23489 8.31735 13.34355 -0.006890 0.004664 0.000490 6.34439 16.91970 12.29463 -0.002607 0.002514 0.003306 0.95584 2.57884 20.57911 -0.003022 -0.007956 0.013960 2.15913 8.20511 9.00100 -0.003159 -0.000520 -0.004491 2.72594 7.17858 7.94550 -0.003167 -0.001996 0.000723 0.61294 24.34073 11.60044 -0.006890 0.003518 0.012755 5.78148 14.22287 13.81984 -0.000188 0.013887 -0.007244 0.29866 24.41403 13.12743 -0.001721 0.002388 0.000692 6.30483 12.74241 13.72924 0.001475 -0.003881 0.008788 5.06421 19.17766 18.43187 0.001914 0.004531 -0.000559 -0.10657 21.50979 19.91487 0.012745 0.008084 -0.002982 4.78815 20.74813 18.48246 0.009012 0.001604 -0.006692 0.25418 19.89395 19.88368 -0.009686 -0.007684 -0.002411 5.93011 19.82521 11.24299 0.001344 0.006009 0.004477 1.85792 5.46318 14.08307 -0.001937 -0.003022 -0.000729 6.07723 13.18943 20.52179 -0.009002 -0.019207 -0.004811 0.61364 14.95960 17.75780 0.012389 0.012013 0.007454 6.63855 21.10659 11.85028 -0.005065 -0.007433 -0.003702 1.07195 4.16037 13.64336 0.006618 0.001439 -0.005103 6.56104 14.68676 20.94658 0.003474 0.009104 0.006345 -0.18856 14.30979 16.54160 -0.003514 0.001996 -0.014767 1.53858 20.47618 16.62406 0.003914 0.013817 0.006799 6.07253 4.91904 8.80759 -0.005200 0.007343 -0.001368 1.52927 18.27925 19.71405 -0.008822 -0.018012 -0.001178 4.78975 10.36618 18.23916 -0.003722 -0.012234 -0.005092 0.64696 21.01020 17.82398 -0.013596 0.003780 -0.001187 7.48086 4.57589 8.25776 0.000836 0.003156 -0.003153 0.33864 18.07648 20.67177 -0.009157 -0.018477 -0.002938 6.26306 9.91680 18.47932 -0.009957 0.008306 0.005519 6.42192 23.41897 13.37083 0.006415 0.002433 -0.003770 0.09979 2.49730 11.26082 0.011921 -0.021198 0.004131 -0.49489 11.58865 15.36312 -0.003121 -0.000070 0.002711 4.90426 23.60774 13.57398 0.004568 0.002371 0.001025 0.92099 1.77520 12.44874 0.002151 -0.010032 -0.016950 0.65024 12.60949 15.02128 0.003855 0.010244 0.005092 0.00521 21.20953 11.80134 0.000623 -0.001091 -0.000920 7.77680 4.25969 13.81926 0.002048 0.004505 0.000390 -0.42415 13.91165 21.19191 -0.005681 0.001164 0.003021 6.58299 14.57182 16.78598 -0.005904 -0.006669 -0.003135 0.18033 21.05030 13.34355 -0.006890 0.004664 0.000490 7.39895 4.18674 12.29463 -0.002607 0.002514 0.003306 -0.09872 15.31180 20.57911 -0.003022 -0.007956 0.013960 6.21353 13.05771 17.02485 -0.001675 0.008809 -0.007693 1.10457 20.93807 9.00100 -0.003159 -0.000520 -0.004491 5.07364 17.47607 16.89391 0.001526 0.000353 -0.000944 1.67138 19.91153 7.94550 -0.003167 -0.001996 0.000723 3.62989 17.97041 17.29099 -0.016602 0.011951 0.001266 6.83604 1.48991 13.81984 -0.000188 0.013887 -0.007244 7.35939 0.00945 13.72924 0.001475 -0.003881 0.008788 6.11877 6.44470 18.43187 0.001914 0.004531 -0.000559 0.94799 8.77684 19.91487 0.012745 0.008084 -0.002982 5.84271 8.01518 18.48246 0.009012 0.001604 -0.006692 1.30874 7.16099 19.88368 -0.009686 -0.007684 -0.002411 1.66820 2.22664 17.75780 0.012389 0.012013 0.007454 0.86600 1.57684 16.54160 -0.003514 0.001996 -0.014767 3.73519 23.09913 18.23916 -0.003722 -0.012234 -0.005092 5.20850 22.64975 18.47932 -0.009957 0.008306 0.005519 -1.54945 24.32161 15.36312 -0.003121 -0.000070 0.002711 -0.40432 25.34244 15.02128 0.003855 0.010244 0.005092 7.63755 1.83886 16.78598 -0.005904 -0.006669 -0.003135 7.26809 0.32476 17.02485 -0.001675 0.008809 -0.007693 6.12820 4.74311 16.89391 0.001526 0.000353 -0.000944 4.68445 5.23745 17.29099 -0.016602 0.011951 0.001266 8.86952 7.92551 9.19029 0.000795 0.003937 -0.004074 4.73850 9.91370 10.31116 -0.000683 0.002597 -0.004473 5.80498 6.64627 14.10111 -0.002349 -0.000559 0.000562 1.90953 19.00186 11.18107 0.000837 -0.001483 0.000814 5.76040 2.54781 18.92505 0.001155 -0.000335 0.002602 7.81496 20.65847 9.19029 0.000795 0.003937 -0.004074 -0.79970 17.44280 16.65654 -0.000061 -0.006327 0.001214 3.68394 22.64666 10.31116 -0.000683 0.002597 -0.004473 2.80329 15.68270 15.33323 0.002736 -0.001572 0.002293 4.75042 19.37923 14.10111 -0.002349 -0.000559 0.000562 2.96409 6.26890 11.18107 0.000837 -0.001483 0.000814 4.70584 15.28076 18.92505 0.001155 -0.000335 0.002602 1.83425 12.68456 18.98147 -0.002403 -0.001256 0.006086 0.25486 4.70984 16.65654 -0.000061 -0.006327 0.001214 3.85785 2.94975 15.33323 0.002736 -0.001572 0.002293 0.77969 25.41751 18.98147 -0.002403 -0.001256 0.006086 1.63117 9.71912 10.34712 -0.005559 0.004831 -0.003847 7.71651 10.27731 11.25011 -0.001752 0.000182 0.001216 3.07467 5.99172 15.63492 0.000469 0.002044 0.003366 4.67497 19.65655 9.62866 -0.003066 0.005088 -0.001226 2.84508 3.62266 18.37880 0.008650 -0.002736 0.006332 0.57661 22.45208 10.34712 -0.005559 0.004831 -0.003847 5.97480 16.14942 15.52546 -0.004115 -0.001055 0.002442 6.66195 23.01026 11.25011 -0.001752 0.000182 0.001216 -0.15512 14.90860 14.53150 -0.001804 -0.000859 -0.003150 2.02011 18.72468 15.63492 0.000469 0.002044 0.003366 5.72953 6.92359 9.62866 -0.003066 0.005088 -0.001226 1.79052 16.35561 18.37880 0.008650 -0.002736 0.006332 4.56551 12.04423 20.00346 0.000634 0.003915 0.001943 7.02936 3.41646 15.52546 -0.004115 -0.001055 0.002442 0.89944 2.17565 14.53150 -0.001804 -0.000859 -0.003150 3.51095 24.77719 20.00346 0.000634 0.003915 0.001943 ----------------------------------------------------------------------------------- total drift: -0.056385 0.005278 0.013497 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8198524533 eV energy without entropy= -1371.8198524533 energy(sigma->0) = -1371.81985245 d Force = 0.3858905E-03[ 0.326E-03, 0.446E-03] d Energy = 0.4080349E-03-0.221E-04 d Force = 0.1311667E+02[ 0.131E+02, 0.131E+02] d Ewald = 0.1311667E+02-0.448E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.7537669E-03 (-0.2358956E-01) number of electron 1119.9999967 magnetization augmentation part 70.0622560 magnetization free energy = -0.135108442374E+04 energy without entropy= -0.135108442374E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4620036E-03 (-0.5611953E-03) number of electron 1119.9999967 magnetization augmentation part 70.0634094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 0.9792 free energy = -0.135108488574E+04 energy without entropy= -0.135108488574E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2901453E-04 (-0.1681619E-04) number of electron 1119.9999967 magnetization augmentation part 70.0627087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 1.0701 1.7020 free energy = -0.135108485673E+04 energy without entropy= -0.135108485673E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5229012E-05 (-0.9174564E-05) number of electron 1119.9999967 magnetization augmentation part 70.0627087 magnetization free energy = -0.135108485150E+04 energy without entropy= -0.135108485150E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3541 2 -42.6942 3 -43.3541 4 -42.7117 5 -42.8557 6 -43.0038 7 -42.6829 8 -42.6942 9 -42.6145 10 -42.7117 11 -42.8557 12 -42.9531 13 -43.0038 14 -42.6829 15 -42.6145 16 -42.9531 17 -98.0321 18 -98.7510 19 -98.6975 20 -98.1603 21 -98.0321 22 -98.5186 23 -98.7641 24 -98.7510 25 -98.6975 26 -98.1603 27 -98.8754 28 -98.5186 29 -98.7641 30 -98.5071 31 -98.8754 32 -98.5071 33 -77.6395 34 -77.8354 35 -77.8613 36 -77.1757 37 -78.8614 38 -77.6395 39 -78.0751 40 -78.4329 41 -78.2413 42 -78.4368 43 -77.6826 44 -78.2783 45 -78.3381 46 -77.4913 47 -78.3647 48 -78.0118 49 -77.9950 50 -77.8354 51 -78.2613 52 -78.3443 53 -77.8613 54 -78.1845 55 -78.5228 56 -78.2988 57 -78.2799 58 -77.8238 59 -77.1757 60 -77.8320 61 -78.0779 62 -78.5305 63 -78.5607 64 -78.8276 65 -78.6229 66 -78.3835 67 -78.4231 68 -78.2191 69 -78.8614 70 -78.7796 71 -79.1683 72 -78.5417 73 -78.6459 74 -78.9094 75 -78.1339 76 -78.0751 77 -78.4329 78 -78.0961 79 -78.2413 80 -78.4368 81 -77.6826 82 -78.4545 83 -78.2783 84 -78.3381 85 -77.4913 86 -78.3872 87 -78.3647 88 -78.0118 89 -77.9950 90 -78.5208 91 -78.2613 92 -78.3443 93 -78.1157 94 -78.1845 95 -78.5228 96 -78.2277 97 -78.2988 98 -78.2799 99 -77.8238 100 -78.3602 101 -77.8320 102 -78.0779 103 -77.8491 104 -78.5305 105 -78.7763 106 -78.4481 107 -78.8828 108 -78.5607 109 -78.8276 110 -78.6229 111 -78.7461 112 -78.3835 113 -78.4231 114 -78.2191 115 -78.9871 116 -78.7796 117 -79.1683 118 -79.1097 119 -78.5417 120 -78.6459 121 -78.9094 122 -78.6602 123 -78.1339 124 -78.6651 125 -78.0961 126 -78.4545 127 -78.3872 128 -78.5208 129 -78.1157 130 -78.2277 131 -78.3602 132 -77.8491 133 -78.7763 134 -78.4481 135 -78.8828 136 -78.7461 137 -78.9871 138 -79.1097 139 -78.6602 140 -78.6651 141 -42.6110 142 -42.1893 143 -41.8457 144 -42.2001 145 -41.8316 146 -42.0535 147 -41.4360 148 -41.5718 149 -42.3627 150 -42.3845 151 -41.7061 152 -41.8432 153 -41.8901 154 -41.9984 155 -41.7950 156 -41.3056 157 -42.6110 158 -42.0241 159 -42.3603 160 -42.1893 161 -42.0501 162 -42.3951 163 -41.5805 164 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(eV): -20.73537 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311771.74254314969.16057************ 991.90092 1908.92328 896.40938 Hartree330674.69199332794.72469************ 773.21021 1487.23774 638.03704 E(xc) -5019.08676 -5013.64432 -5019.74641 1.36539 1.88880 1.25883 Local ************************631921.87525 -1697.49485 -3319.10932 -1520.58395 n-local -1367.71833 -1362.56729 -1378.15031 -1.01608 8.65663 -1.22825 augment 324.43504 314.46331 325.47770 -3.71627 -3.99187 -0.02698 Kinetic 20556.41584 20346.80840 20548.09508 -57.84876 -85.12076 -14.00541 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.75409 -22.96155 -20.80607 0.61818 0.99339 0.69182 ------------------------------------------------------------------------------------- Total -2.67883 -14.61893 -4.84686 7.01875 -0.52210 0.55249 in kB -0.62688 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10.59754 -0.023007 -0.005057 0.004055 1.66739 11.60780 11.60080 -0.006374 0.005422 0.014853 1.35343 11.68117 13.12782 -0.002847 0.001679 0.002774 6.98402 7.09205 11.24261 0.011987 0.009214 0.015634 0.80328 18.19597 14.08299 0.002503 -0.000199 0.003213 7.13219 0.45665 20.52235 -0.016963 -0.024549 -0.005390 7.69265 8.37343 11.84982 -0.003772 -0.007996 -0.002166 0.01765 16.89314 13.64284 0.008332 0.009908 -0.007133 7.61595 1.95392 20.94692 0.000762 0.011870 0.008522 2.59278 7.74313 16.62571 0.002585 0.017421 0.009160 5.01754 17.65227 8.80678 0.001744 -0.000029 -0.005442 2.58425 5.54508 19.71446 -0.017245 -0.011781 0.006535 1.70155 8.27852 17.82542 -0.016183 0.001039 0.002624 6.42607 17.30889 8.25729 0.009790 0.008693 -0.006189 1.39278 5.34373 20.67170 -0.016238 -0.027662 -0.000405 8.68526 0.65427 10.68941 0.010870 -0.010198 -0.006597 7.47683 10.68678 13.37062 0.005892 0.002157 -0.003643 -0.95505 15.22973 11.26070 0.029336 -0.033426 0.007467 7.15620 0.25377 10.59754 -0.023007 -0.005057 0.004055 5.95910 10.87461 13.57368 0.001835 0.003198 -0.001111 -0.13380 14.50698 12.44861 0.003961 -0.009185 -0.018965 1.05951 8.47679 11.80139 0.000196 -0.002771 -0.000552 6.72241 16.99288 13.81946 0.002755 0.006312 -0.004917 0.63040 1.17838 21.19180 -0.008850 -0.001828 0.009822 1.23411 8.31773 13.34364 -0.008281 0.000972 -0.003304 6.34454 16.91970 12.29472 -0.003442 0.001514 0.001964 0.95624 2.57848 20.57935 -0.003001 -0.005242 0.014688 2.15848 8.20515 9.00020 -0.002622 -0.003153 -0.005220 2.72457 7.17825 7.94457 0.000254 -0.001911 -0.002701 0.61284 24.34075 11.60080 -0.006374 0.005422 0.014853 5.78151 14.22320 13.81892 0.000787 0.020465 -0.001800 0.29887 24.41413 13.12782 -0.002847 0.001679 0.002774 6.30464 12.74250 13.72963 0.001634 -0.003625 0.009130 5.06456 19.17771 18.43167 0.003230 0.006127 0.000566 -0.10628 21.50900 19.91576 0.017359 0.022718 0.006138 4.78924 20.74814 18.48188 0.003369 0.008172 -0.009222 0.25449 19.89304 19.88325 -0.009679 -0.004245 -0.002425 5.92946 19.82500 11.24261 0.011987 0.009214 0.015634 1.85784 5.46301 14.08299 0.002503 -0.000199 0.003213 6.07763 13.18960 20.52235 -0.016963 -0.024549 -0.005390 0.61382 14.95933 17.75788 0.022255 0.025826 0.010752 6.63809 21.10638 11.84982 -0.003772 -0.007996 -0.002166 1.07221 4.16018 13.64284 0.008332 0.009908 -0.007133 6.56140 14.68687 20.94692 0.000762 0.011870 0.008522 -0.18828 14.30991 16.54175 -0.004217 0.003322 -0.020225 1.53822 20.47609 16.62571 0.002585 0.017421 0.009160 6.07210 4.91932 8.80678 0.001744 -0.000029 -0.005442 1.52969 18.27803 19.71446 -0.017245 -0.011781 0.006535 4.78917 10.36503 18.23841 -0.006765 -0.009847 -0.003500 0.64699 21.01147 17.82542 -0.016183 0.001039 0.002624 7.48063 4.57593 8.25729 0.009790 0.008693 -0.006189 0.33822 18.07668 20.67170 -0.016238 -0.027662 -0.000405 6.26286 9.91747 18.47972 -0.010930 0.007646 0.005268 6.42228 23.41973 13.37062 0.005892 0.002157 -0.003643 0.09951 2.49678 11.26070 0.029336 -0.033426 0.007467 -0.49425 11.58815 15.36289 -0.007623 -0.000123 0.004454 4.90454 23.60756 13.57368 0.001835 0.003198 -0.001111 0.92075 1.77403 12.44861 0.003961 -0.009185 -0.018965 0.65062 12.60922 15.02185 0.005689 0.017499 0.004586 0.00495 21.20975 11.80139 0.000196 -0.002771 -0.000552 7.77697 4.25993 13.81946 0.002755 0.006312 -0.004917 -0.42416 13.91133 21.19180 -0.008850 -0.001828 0.009822 6.58323 14.57192 16.78593 -0.004375 -0.016028 0.005260 0.17955 21.05068 13.34364 -0.008281 0.000972 -0.003304 7.39910 4.18675 12.29472 -0.003442 0.001514 0.001964 -0.09832 15.31143 20.57935 -0.003001 -0.005242 0.014688 6.21373 13.05800 17.02508 -0.007517 -0.002579 -0.012589 1.10392 20.93810 9.00020 -0.002622 -0.003153 -0.005220 5.07345 17.47596 16.89389 -0.003478 0.004242 0.005785 1.67001 19.91120 7.94457 0.000254 -0.001911 -0.002701 3.62999 17.97075 17.29145 -0.029992 0.013510 -0.004255 6.83607 1.49024 13.81892 0.000787 0.020465 -0.001800 7.35920 0.00955 13.72963 0.001634 -0.003625 0.009130 6.11912 6.44476 18.43167 0.003230 0.006127 0.000566 0.94828 8.77604 19.91576 0.017359 0.022718 0.006138 5.84380 8.01519 18.48188 0.003369 0.008172 -0.009222 1.30905 7.16008 19.88325 -0.009679 -0.004245 -0.002425 1.66838 2.22637 17.75788 0.022255 0.025826 0.010752 0.86628 1.57695 16.54175 -0.004217 0.003322 -0.020225 3.73461 23.09798 18.23841 -0.006765 -0.009847 -0.003500 5.20830 22.65042 18.47972 -0.010930 0.007646 0.005268 -1.54880 24.32111 15.36289 -0.007623 -0.000123 0.004454 -0.40394 25.34217 15.02185 0.005689 0.017499 0.004586 7.63779 1.83897 16.78593 -0.004375 -0.016028 0.005260 7.26829 0.32504 17.02508 -0.007517 -0.002579 -0.012589 6.12801 4.74300 16.89389 -0.003478 0.004242 0.005785 4.68455 5.23780 17.29145 -0.029992 0.013510 -0.004255 8.86931 7.92584 9.18988 0.000741 0.003812 -0.003503 4.73839 9.91385 10.31069 -0.001563 0.003052 -0.004612 5.80474 6.64633 14.10148 -0.001977 -0.001641 0.000134 1.90938 19.00218 11.18040 0.000700 -0.002190 0.002891 5.76084 2.54781 18.92543 -0.000355 -0.000364 0.001247 7.81475 20.65880 9.18988 0.000741 0.003812 -0.003503 -0.79972 17.44235 16.65647 -0.000091 -0.005773 0.000924 3.68383 22.64680 10.31069 -0.001563 0.003052 -0.004612 2.80352 15.68275 15.33359 0.001648 -0.001295 0.000771 4.75018 19.37928 14.10148 -0.001977 -0.001641 0.000134 2.96394 6.26922 11.18040 0.000700 -0.002190 0.002891 4.70628 15.28076 18.92543 -0.000355 -0.000364 0.001247 1.83444 12.68455 18.98236 -0.001936 -0.001644 0.005051 0.25484 4.70939 16.65647 -0.000091 -0.005773 0.000924 3.85808 2.94979 15.33359 0.001648 -0.001295 0.000771 0.77988 25.41750 18.98236 -0.001936 -0.001644 0.005051 1.63105 9.71923 10.34680 -0.005285 0.004423 -0.003794 7.71616 10.27711 11.24980 -0.001142 0.000047 0.000466 3.07447 5.99173 15.63552 0.000296 0.003746 0.003726 4.67472 19.65655 9.62806 -0.002161 0.004118 -0.000211 2.84513 3.62258 18.37926 0.010913 -0.002335 0.006967 0.57649 22.45218 10.34680 -0.005285 0.004423 -0.003794 5.97466 16.14953 15.52523 -0.003539 -0.001608 0.004533 6.66160 23.01006 11.24980 -0.001142 0.000047 0.000466 -0.15517 14.90860 14.53119 -0.001443 -0.000964 -0.002136 2.01991 18.72469 15.63552 0.000296 0.003746 0.003726 5.72928 6.92360 9.62806 -0.002161 0.004118 -0.000211 1.79057 16.35553 18.37926 0.010913 -0.002335 0.006967 4.56575 12.04431 20.00382 0.000873 0.003524 0.002126 7.02922 3.41657 15.52523 -0.003539 -0.001608 0.004533 0.89939 2.17565 14.53119 -0.001443 -0.000964 -0.002136 3.51119 24.77727 20.00382 0.000873 0.003524 0.002126 ----------------------------------------------------------------------------------- total drift: -0.053933 -0.001418 0.012827 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8202217388 eV energy without entropy= -1371.8202217388 energy(sigma->0) = -1371.82022174 d Force = 0.3181654E-03[-0.147E-04, 0.651E-03] d Energy = 0.3692856E-03-0.511E-04 d Force = 0.2623605E+02[ 0.262E+02, 0.262E+02] d Ewald = 0.2623605E+02-0.113E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1367838E-02 (-0.1295465E-01) number of electron 1119.9999967 magnetization augmentation part 70.0619998 magnetization free energy = -0.135108622457E+04 energy without entropy= -0.135108622457E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2723495E-03 (-0.3206041E-03) number of electron 1119.9999967 magnetization augmentation part 70.0623040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9705 0.9705 free energy = -0.135108649692E+04 energy without entropy= -0.135108649692E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1644962E-04 (-0.8702720E-05) number of electron 1119.9999967 magnetization augmentation part 70.0622452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3043 1.0155 1.5931 free energy = -0.135108648047E+04 energy without entropy= -0.135108648047E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2273009E-07 (-0.5428491E-05) number of electron 1119.9999967 magnetization augmentation part 70.0622452 magnetization free energy = -0.135108648049E+04 energy without entropy= -0.135108648049E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3524 2 -42.6938 3 -43.3524 4 -42.7120 5 -42.8552 6 -43.0048 7 -42.6821 8 -42.6938 9 -42.6142 10 -42.7120 11 -42.8552 12 -42.9532 13 -43.0048 14 -42.6821 15 -42.6142 16 -42.9532 17 -98.0310 18 -98.7504 19 -98.6964 20 -98.1598 21 -98.0310 22 -98.5173 23 -98.7628 24 -98.7504 25 -98.6964 26 -98.1598 27 -98.8755 28 -98.5173 29 -98.7628 30 -98.5070 31 -98.8755 32 -98.5070 33 -77.6406 34 -77.8352 35 -77.8600 36 -77.1731 37 -78.8597 38 -77.6406 39 -78.0726 40 -78.4304 41 -78.2401 42 -78.4349 43 -77.6841 44 -78.2784 45 -78.3383 46 -77.4887 47 -78.3638 48 -78.0104 49 -77.9965 50 -77.8352 51 -78.2597 52 -78.3406 53 -77.8600 54 -78.1837 55 -78.5234 56 -78.2975 57 -78.2796 58 -77.8241 59 -77.1731 60 -77.8340 61 -78.0790 62 -78.5301 63 -78.5604 64 -78.8263 65 -78.6226 66 -78.3838 67 -78.4229 68 -78.2185 69 -78.8597 70 -78.7792 71 -79.1681 72 -78.5412 73 -78.6462 74 -78.9107 75 -78.1343 76 -78.0726 77 -78.4304 78 -78.0965 79 -78.2401 80 -78.4349 81 -77.6841 82 -78.4540 83 -78.2784 84 -78.3383 85 -77.4887 86 -78.3864 87 -78.3638 88 -78.0104 89 -77.9965 90 -78.5214 91 -78.2597 92 -78.3406 93 -78.1150 94 -78.1837 95 -78.5234 96 -78.2285 97 -78.2975 98 -78.2796 99 -77.8241 100 -78.3611 101 -77.8340 102 -78.0790 103 -77.8492 104 -78.5301 105 -78.7754 106 -78.4482 107 -78.8826 108 -78.5604 109 -78.8263 110 -78.6226 111 -78.7452 112 -78.3838 113 -78.4229 114 -78.2185 115 -78.9890 116 -78.7792 117 -79.1681 118 -79.1093 119 -78.5412 120 -78.6462 121 -78.9107 122 -78.6606 123 -78.1343 124 -78.6644 125 -78.0965 126 -78.4540 127 -78.3864 128 -78.5214 129 -78.1150 130 -78.2285 131 -78.3611 132 -77.8492 133 -78.7754 134 -78.4482 135 -78.8826 136 -78.7452 137 -78.9890 138 -79.1093 139 -78.6606 140 -78.6644 141 -42.6089 142 -42.1863 143 -41.8474 144 -42.1988 145 -41.8330 146 -42.0522 147 -41.4338 148 -41.5721 149 -42.3614 150 -42.3845 151 -41.7077 152 -41.8405 153 -41.8899 154 -41.9977 155 -41.7946 156 -41.3017 157 -42.6089 158 -42.0233 159 -42.3630 160 -42.1863 161 -42.0499 162 -42.3962 163 -41.5805 164 -42.0983 165 -42.8756 166 -42.0881 167 -42.0631 168 -41.8432 169 -41.6108 170 -42.2565 171 -41.8474 172 -42.5497 173 -42.1988 174 -42.1935 175 -41.4759 176 -43.0464 177 -42.1271 178 -40.9571 179 -41.8330 180 -42.0522 181 -41.4338 182 -41.8256 183 -41.5721 184 -42.3614 185 -42.3845 186 -42.3179 187 -41.7077 188 -41.8405 189 -41.8899 190 -42.2904 191 -41.9977 192 -41.7946 193 -41.3017 194 -42.4118 195 -42.0233 196 -42.3630 197 -42.5892 198 -42.0499 199 -42.3962 200 -42.7249 201 -41.5805 202 -42.0983 203 -42.8756 204 -42.1691 205 -42.0881 206 -42.0631 207 -41.8432 208 -41.9516 209 -41.6108 210 -42.2054 211 -42.2565 212 -42.2626 213 -42.5497 214 -42.1935 215 -41.4759 216 -43.0464 217 -42.1271 218 -40.9571 219 -41.8256 220 -42.3179 221 -42.2904 222 -42.4118 223 -42.5892 224 -42.7249 225 -42.1691 226 -41.9516 227 -42.2054 228 -42.2626 229 -39.1688 230 -38.5391 231 -38.7281 232 -38.6562 233 -38.7868 234 -39.1688 235 -39.0227 236 -38.5391 237 -38.7566 238 -38.7281 239 -38.6562 240 -38.7868 241 -38.7683 242 -39.0227 243 -38.7566 244 -38.7683 245 -96.5162 246 -96.3367 247 -96.9450 248 -96.6698 249 -96.7059 250 -96.5162 251 -97.3756 252 -96.3367 253 -97.2687 254 -96.9450 255 -96.6698 256 -96.7059 257 -96.1207 258 -97.3756 259 -97.2687 260 -96.1207 E-fermi : -3.3453 XC(G=0): -4.1951 alpha+bet : -3.4415 Fermi energy: -3.3453049203 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8746 2.00000 2 -31.8746 2.00000 3 -31.7422 2.00000 4 -31.7422 2.00000 5 -31.5155 2.00000 6 -31.5155 2.00000 7 -31.4999 2.00000 8 -31.4999 2.00000 9 -31.4913 2.00000 10 -31.4913 2.00000 11 -31.4568 2.00000 12 -31.4568 2.00000 13 -31.3771 2.00000 14 -31.3771 2.00000 15 -31.2604 2.00000 16 -31.2604 2.00000 17 -27.2607 2.00000 18 -27.2607 2.00000 19 -27.1853 2.00000 20 -27.1853 2.00000 21 -27.1520 2.00000 22 -27.1520 2.00000 23 -27.0355 2.00000 24 -27.0355 2.00000 25 -26.9270 2.00000 26 -26.9270 2.00000 27 -26.8527 2.00000 28 -26.8527 2.00000 29 -26.5099 2.00000 30 -26.5099 2.00000 31 -26.3621 2.00000 32 -26.3621 2.00000 33 -23.7963 2.00000 34 -23.7962 2.00000 35 -23.7868 2.00000 36 -23.7866 2.00000 37 -23.7250 2.00000 38 -23.7246 2.00000 39 -23.6539 2.00000 40 -23.6539 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-0.002219 0.003082 0.001867 6.98369 7.09199 11.24250 0.008846 0.006975 0.011684 0.80325 18.19586 14.08296 0.002004 0.000297 0.002146 7.13230 0.45653 20.52268 -0.012574 -0.019097 -0.005291 7.69230 8.37321 11.84949 -0.003139 -0.005782 -0.001800 0.01790 16.89311 13.64243 0.007888 0.009333 -0.007399 7.61620 1.95410 20.94723 -0.000893 0.013494 0.008760 2.59256 7.74324 16.62692 0.004067 0.012444 0.007162 5.01725 17.65246 8.80617 0.006905 -0.006880 -0.008503 2.58438 5.54413 19.71480 -0.016284 -0.011776 0.003607 1.70143 8.27940 17.82643 -0.015177 -0.000561 0.001683 6.42600 17.30900 8.25691 0.011092 0.008739 -0.006179 1.39234 5.34360 20.67166 -0.008366 -0.020514 -0.003018 8.68498 0.65399 10.68886 0.007209 -0.009897 -0.007872 7.47713 10.68732 13.37045 0.003926 0.002571 -0.002017 -0.95497 15.22907 11.26069 0.021594 -0.026568 0.006736 7.15548 0.25402 10.59815 -0.019211 -0.001671 0.001822 5.95931 10.87452 13.57346 -0.000045 0.003312 -0.002070 -0.13393 14.50609 12.44834 0.004490 -0.008657 -0.014067 1.05933 8.47691 11.80141 0.000402 -0.001910 -0.001974 6.72255 16.99311 13.81956 0.002310 0.005553 -0.004619 0.63031 1.17815 21.19182 -0.004978 0.000941 0.002173 1.23349 8.31799 13.34368 -0.007928 0.001198 -0.001797 6.34461 16.91972 12.29480 -0.004362 -0.000008 0.000407 0.95649 2.57818 20.57964 -0.002442 -0.003736 0.013274 2.15800 8.20515 8.99960 -0.002003 -0.002255 -0.004697 2.72363 7.17800 7.94390 0.000412 -0.001525 -0.002565 0.61271 24.34082 11.60118 -0.006941 0.001539 0.007885 5.78155 14.22362 13.81827 0.000360 0.013893 -0.005514 0.29899 24.41421 13.12811 -0.002219 0.003082 0.001867 6.30453 12.74253 13.72998 -0.001148 -0.000633 0.006929 5.06483 19.17781 18.43153 0.003646 0.003793 0.000181 -0.10592 21.50866 19.91643 0.014812 0.012864 0.001829 4.79002 20.74823 18.48141 0.004398 0.007414 -0.008030 0.25461 19.89237 19.88294 -0.007439 -0.004082 -0.001482 5.92913 19.82495 11.24250 0.008846 0.006975 0.011684 1.85780 5.46290 14.08296 0.002004 0.000297 0.002146 6.07774 13.18949 20.52268 -0.012574 -0.019097 -0.005291 0.61415 14.95938 17.75804 0.017671 0.020486 0.008936 6.63774 21.10616 11.84949 -0.003139 -0.005782 -0.001800 1.07246 4.16015 13.64243 0.007888 0.009333 -0.007399 6.56164 14.68706 20.94723 -0.000893 0.013494 0.008760 -0.18813 14.31002 16.54167 -0.003112 0.002796 -0.014808 1.53800 20.47619 16.62692 0.004067 0.012444 0.007162 6.07181 4.91950 8.80617 0.006905 -0.006880 -0.008503 1.52982 18.27709 19.71480 -0.016284 -0.011776 0.003607 4.78872 10.36415 18.23787 -0.006760 -0.010618 -0.004428 0.64687 21.01235 17.82643 -0.015177 -0.000561 0.001683 7.48056 4.57604 8.25691 0.011092 0.008739 -0.006179 0.33778 18.07656 20.67166 -0.008366 -0.020514 -0.003018 6.26262 9.91800 18.48004 -0.010822 0.007052 0.004979 6.42257 23.42028 13.37045 0.003926 0.002571 -0.002017 0.09959 2.49611 11.26069 0.021594 -0.026568 0.006736 -0.49388 11.58781 15.36278 -0.002380 -0.000626 0.002624 4.90475 23.60748 13.57346 -0.000045 0.003312 -0.002070 0.92063 1.77314 12.44834 0.004490 -0.008657 -0.014067 0.65093 12.60920 15.02229 0.004436 0.008539 0.003941 0.00477 21.20987 11.80141 0.000402 -0.001910 -0.001974 7.77711 4.26015 13.81956 0.002310 0.005553 -0.004619 -0.42425 13.91110 21.19182 -0.004978 0.000941 0.002173 6.58335 14.57184 16.78595 -0.003728 -0.011609 0.003590 0.17893 21.05095 13.34368 -0.007928 0.001198 -0.001797 7.39917 4.18676 12.29480 -0.004362 -0.000008 0.000407 -0.09807 15.31113 20.57964 -0.002442 -0.003736 0.013274 6.21380 13.05817 17.02512 -0.003052 0.002345 -0.008182 1.10345 20.93810 8.99960 -0.002003 -0.002255 -0.004697 5.07329 17.47592 16.89392 -0.001488 0.002907 0.001873 1.66907 19.91096 7.94390 0.000412 -0.001525 -0.002565 3.62977 17.97112 17.29172 -0.017810 0.011532 -0.000824 6.83611 1.49066 13.81827 0.000360 0.013893 -0.005514 7.35909 0.00957 13.72998 -0.001148 -0.000633 0.006929 6.11938 6.44486 18.43153 0.003646 0.003793 0.000181 0.94864 8.77571 19.91643 0.014812 0.012864 0.001829 5.84458 8.01527 18.48141 0.004398 0.007414 -0.008030 1.30917 7.15942 19.88294 -0.007439 -0.004082 -0.001482 1.66871 2.22643 17.75804 0.017671 0.020486 0.008936 0.86643 1.57707 16.54167 -0.003112 0.002796 -0.014808 3.73416 23.09710 18.23787 -0.006760 -0.010618 -0.004428 5.20806 22.65095 18.48004 -0.010822 0.007052 0.004979 -1.54843 24.32076 15.36278 -0.002380 -0.000626 0.002624 -0.40363 25.34215 15.02229 0.004436 0.008539 0.003941 7.63791 1.83889 16.78595 -0.003728 -0.011609 0.003590 7.26836 0.32521 17.02512 -0.003052 0.002345 -0.008182 6.12785 4.74297 16.89392 -0.001488 0.002907 0.001873 4.68433 5.23816 17.29172 -0.017810 0.011532 -0.000824 8.86917 7.92611 9.18957 0.000362 0.003073 -0.002920 4.73830 9.91398 10.31034 -0.002123 0.003260 -0.005018 5.80456 6.64635 14.10173 -0.001591 -0.001384 0.000270 1.90928 19.00237 11.17997 0.000127 -0.002460 0.002810 5.76114 2.54780 18.92569 -0.000296 -0.000197 0.000837 7.81461 20.65906 9.18957 0.000362 0.003073 -0.002920 -0.79974 17.44199 16.65644 0.000068 -0.005298 0.000730 3.68374 22.64693 10.31034 -0.002123 0.003260 -0.005018 2.80369 15.68277 15.33383 0.000907 -0.001362 -0.000349 4.75000 19.37931 14.10173 -0.001591 -0.001384 0.000270 2.96384 6.26942 11.17997 0.000127 -0.002460 0.002810 4.70658 15.28076 18.92569 -0.000296 -0.000197 0.000837 1.83455 12.68453 18.98301 -0.001647 -0.001670 0.003763 0.25482 4.70903 16.65644 0.000068 -0.005298 0.000730 3.85824 2.94981 15.33383 0.000907 -0.001362 -0.000349 0.77999 25.41748 18.98301 -0.001647 -0.001670 0.003763 1.63091 9.71934 10.34655 -0.005050 0.003744 -0.004009 7.71591 10.27697 11.24960 -0.001035 -0.000244 0.000463 3.07433 5.99178 15.63596 0.000789 0.004361 0.004309 4.67453 19.65659 9.62765 -0.002315 0.003507 -0.001250 2.84526 3.62250 18.37964 0.011227 -0.002524 0.007227 0.57635 22.45229 10.34655 -0.005050 0.003744 -0.004009 5.97453 16.14958 15.52512 -0.003172 -0.001843 0.004555 6.66135 23.00993 11.24960 -0.001035 -0.000244 0.000463 -0.15522 14.90859 14.53096 -0.000930 -0.001518 -0.000536 2.01977 18.72473 15.63596 0.000789 0.004361 0.004309 5.72909 6.92364 9.62765 -0.002315 0.003507 -0.001250 1.79071 16.35545 18.37964 0.011227 -0.002524 0.007227 4.56592 12.04440 20.00408 0.002110 0.003588 0.002691 7.02909 3.41663 15.52512 -0.003172 -0.001843 0.004555 0.89934 2.17564 14.53096 -0.000930 -0.001518 -0.000536 3.51136 24.77735 20.00408 0.002110 0.003588 0.002691 ----------------------------------------------------------------------------------- total drift: -0.044690 -0.005809 0.016170 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8210573567 eV energy without entropy= -1371.8210573567 energy(sigma->0) = -1371.82105736 d Force = 0.7749603E-03[ 0.642E-03, 0.908E-03] d Energy = 0.8356179E-03-0.607E-04 d Force = 0.1730890E+02[ 0.173E+02, 0.173E+02] d Ewald = 0.1730890E+02 0.886E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000836 1 .order -0.000775 -0.000908 -0.000642 (g-gl).g = 0.478E-02 g.g = 0.474E-02 gl.gl = 0.389E-02 g(Force) = 0.474E-02 g(Stress)= 0.000E+00 ortho =-0.423E-04 gamma = 1.23005 trial = 0.19358 opt step = 0.33284 (harmonic = 0.66009) maximal distance =0.00208352 next E = -1371.821311 (d E = -0.00109) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.8754255E-03 (-0.6718413E-02) number of electron 1119.9999967 magnetization augmentation part 70.0619177 magnetization free energy = -0.135108735589E+04 energy without entropy= -0.135108735589E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1409342E-03 (-0.1657973E-03) number of electron 1119.9999967 magnetization augmentation part 70.0620505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9863 0.9863 free energy = -0.135108749683E+04 energy without entropy= -0.135108749683E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.8952862E-05 (-0.4484675E-05) number of electron 1119.9999967 magnetization augmentation part 70.0620505 magnetization free energy = -0.135108748787E+04 energy without entropy= -0.135108748787E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3517 2 -42.6937 3 -43.3517 4 -42.7122 5 -42.8549 6 -43.0056 7 -42.6816 8 -42.6937 9 -42.6140 10 -42.7122 11 -42.8549 12 -42.9532 13 -43.0056 14 -42.6816 15 -42.6140 16 -42.9532 17 -98.0306 18 -98.7499 19 -98.6959 20 -98.1598 21 -98.0306 22 -98.5170 23 -98.7623 24 -98.7499 25 -98.6959 26 -98.1598 27 -98.8757 28 -98.5170 29 -98.7623 30 -98.5069 31 -98.8757 32 -98.5069 33 -77.6419 34 -77.8347 35 -77.8608 36 -77.1703 37 -78.8581 38 -77.6419 39 -78.0708 40 -78.4283 41 -78.2397 42 -78.4332 43 -77.6866 44 -78.2780 45 -78.3387 46 -77.4867 47 -78.3628 48 -78.0098 49 -77.9962 50 -77.8347 51 -78.2589 52 -78.3373 53 -77.8608 54 -78.1824 55 -78.5241 56 -78.2972 57 -78.2793 58 -77.8239 59 -77.1703 60 -77.8360 61 -78.0811 62 -78.5301 63 -78.5601 64 -78.8259 65 -78.6222 66 -78.3847 67 -78.4229 68 -78.2181 69 -78.8581 70 -78.7788 71 -79.1685 72 -78.5409 73 -78.6467 74 -78.9119 75 -78.1350 76 -78.0708 77 -78.4283 78 -78.0968 79 -78.2397 80 -78.4332 81 -77.6866 82 -78.4533 83 -78.2780 84 -78.3387 85 -77.4867 86 -78.3859 87 -78.3628 88 -78.0098 89 -77.9962 90 -78.5217 91 -78.2589 92 -78.3373 93 -78.1139 94 -78.1824 95 -78.5241 96 -78.2293 97 -78.2972 98 -78.2793 99 -77.8239 100 -78.3623 101 -77.8360 102 -78.0811 103 -77.8490 104 -78.5301 105 -78.7748 106 -78.4487 107 -78.8826 108 -78.5601 109 -78.8259 110 -78.6222 111 -78.7438 112 -78.3847 113 -78.4229 114 -78.2181 115 -78.9907 116 -78.7788 117 -79.1685 118 -79.1093 119 -78.5409 120 -78.6467 121 -78.9119 122 -78.6614 123 -78.1350 124 -78.6640 125 -78.0968 126 -78.4533 127 -78.3859 128 -78.5217 129 -78.1139 130 -78.2293 131 -78.3623 132 -77.8490 133 -78.7748 134 -78.4487 135 -78.8826 136 -78.7438 137 -78.9907 138 -79.1093 139 -78.6614 140 -78.6640 141 -42.6069 142 -42.1844 143 -41.8487 144 -42.1980 145 -41.8345 146 -42.0516 147 -41.4318 148 -41.5723 149 -42.3608 150 -42.3845 151 -41.7088 152 -41.8384 153 -41.8902 154 -41.9979 155 -41.7944 156 -41.2988 157 -42.6069 158 -42.0227 159 -42.3652 160 -42.1844 161 -42.0498 162 -42.3973 163 -41.5807 164 -42.0986 165 -42.8744 166 -42.0882 167 -42.0640 168 -41.8442 169 -41.6110 170 -42.2567 171 -41.8487 172 -42.5477 173 -42.1980 174 -42.1919 175 -41.4763 176 -43.0446 177 -42.1265 178 -40.9568 179 -41.8345 180 -42.0516 181 -41.4318 182 -41.8234 183 -41.5723 184 -42.3608 185 -42.3845 186 -42.3159 187 -41.7088 188 -41.8384 189 -41.8902 190 -42.2914 191 -41.9979 192 -41.7944 193 -41.2988 194 -42.4132 195 -42.0227 196 -42.3652 197 -42.5874 198 -42.0498 199 -42.3973 200 -42.7226 201 -41.5807 202 -42.0986 203 -42.8744 204 -42.1702 205 -42.0882 206 -42.0640 207 -41.8442 208 -41.9499 209 -41.6110 210 -42.2062 211 -42.2567 212 -42.2595 213 -42.5477 214 -42.1919 215 -41.4763 216 -43.0446 217 -42.1265 218 -40.9568 219 -41.8234 220 -42.3159 221 -42.2914 222 -42.4132 223 -42.5874 224 -42.7226 225 -42.1702 226 -41.9499 227 -42.2062 228 -42.2595 229 -39.1687 230 -38.5389 231 -38.7282 232 -38.6559 233 -38.7866 234 -39.1687 235 -39.0225 236 -38.5389 237 -38.7563 238 -38.7282 239 -38.6559 240 -38.7866 241 -38.7688 242 -39.0225 243 -38.7563 244 -38.7688 245 -96.5156 246 -96.3364 247 -96.9444 248 -96.6698 249 -96.7062 250 -96.5156 251 -97.3754 252 -96.3364 253 -97.2679 254 -96.9444 255 -96.6698 256 -96.7062 257 -96.1209 258 -97.3754 259 -97.2679 260 -96.1209 E-fermi : -3.3452 XC(G=0): -4.1964 alpha+bet : -3.4415 Fermi energy: -3.3452483616 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8744 2.00000 2 -31.8744 2.00000 3 -31.7420 2.00000 4 -31.7420 2.00000 5 -31.5153 2.00000 6 -31.5153 2.00000 7 -31.5002 2.00000 8 -31.5002 2.00000 9 -31.4910 2.00000 10 -31.4910 2.00000 11 -31.4568 2.00000 12 -31.4568 2.00000 13 -31.3768 2.00000 14 -31.3768 2.00000 15 -31.2601 2.00000 16 -31.2601 2.00000 17 -27.2610 2.00000 18 -27.2610 2.00000 19 -27.1851 2.00000 20 -27.1851 2.00000 21 -27.1513 2.00000 22 -27.1513 2.00000 23 -27.0352 2.00000 24 -27.0352 2.00000 25 -26.9270 2.00000 26 -26.9269 2.00000 27 -26.8527 2.00000 28 -26.8527 2.00000 29 -26.5100 2.00000 30 -26.5100 2.00000 31 -26.3618 2.00000 32 -26.3618 2.00000 33 -23.7964 2.00000 34 -23.7963 2.00000 35 -23.7865 2.00000 36 -23.7863 2.00000 37 -23.7261 2.00000 38 -23.7257 2.00000 39 -23.6531 2.00000 40 -23.6531 2.00000 41 -23.6354 2.00000 42 -23.6348 2.00000 43 -23.5610 2.00000 44 -23.5601 2.00000 45 -23.4885 2.00000 46 -23.4880 2.00000 47 -23.4773 2.00000 48 -23.4770 2.00000 49 -23.4286 2.00000 50 -23.4271 2.00000 51 -23.4192 2.00000 52 -23.4186 2.00000 53 -23.3660 2.00000 54 -23.3657 2.00000 55 -23.3163 2.00000 56 -23.3161 2.00000 57 -23.2779 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16.62779 0.005212 0.008997 0.005627 5.01705 17.65259 8.80573 0.010630 -0.011740 -0.010582 2.58447 5.54345 19.71504 -0.015483 -0.011620 0.001476 1.70133 8.28003 17.82715 -0.014122 -0.001691 0.000668 6.42596 17.30908 8.25664 0.012078 0.008728 -0.005902 1.39202 5.34351 20.67162 -0.002756 -0.015588 -0.004810 8.68478 0.65379 10.68846 0.004922 -0.009820 -0.008507 7.47735 10.68771 13.37033 0.002549 0.002768 -0.000803 -0.95491 15.22859 11.26068 0.016122 -0.021788 0.006208 7.15496 0.25419 10.59859 -0.016535 0.000540 0.000372 5.95946 10.87446 13.57330 -0.001447 0.003407 -0.002772 -0.13402 14.50545 12.44815 0.004798 -0.008223 -0.010790 1.05921 8.47700 11.80143 0.000518 -0.001231 -0.002972 6.72265 16.99327 13.81962 0.002023 0.005020 -0.004498 0.63024 1.17798 21.19183 -0.002152 0.002940 -0.003392 1.23305 8.31819 13.34370 -0.007651 0.001438 -0.000721 6.34466 16.91973 12.29486 -0.004962 -0.001100 -0.000683 0.95667 2.57796 20.57985 -0.001939 -0.002969 0.012238 2.15766 8.20514 8.99918 -0.001622 -0.001729 -0.004335 2.72296 7.17783 7.94343 0.000489 -0.001263 -0.002155 0.61261 24.34086 11.60145 -0.007269 -0.001134 0.003156 5.78157 14.22392 13.81780 0.000029 0.009106 -0.008112 0.29907 24.41427 13.12832 -0.001675 0.004168 0.001079 6.30445 12.74255 13.73024 -0.003188 0.001504 0.005233 5.06502 19.17788 18.43144 0.004017 0.002233 0.000078 -0.10566 21.50843 19.91691 0.013104 0.006041 -0.001101 4.79058 20.74829 18.48106 0.005152 0.006808 -0.007037 0.25470 19.89190 19.88271 -0.005784 -0.003965 -0.000736 5.92890 19.82491 11.24242 0.006778 0.005487 0.008966 1.85778 5.46282 14.08295 0.001654 0.000659 0.001425 6.07782 13.18940 20.52291 -0.009503 -0.015275 -0.005148 0.61439 14.95942 17.75816 0.014666 0.016898 0.007793 6.63748 21.10601 11.84925 -0.002727 -0.004063 -0.001583 1.07265 4.16013 13.64213 0.007553 0.008935 -0.007548 6.56182 14.68719 20.94746 -0.002049 0.014643 0.008825 -0.18803 14.31010 16.54161 -0.002384 0.002401 -0.011208 1.53784 20.47627 16.62779 0.005212 0.008997 0.005627 6.07161 4.91963 8.80573 0.010630 -0.011740 -0.010582 1.52991 18.27641 19.71504 -0.015483 -0.011620 0.001476 4.78839 10.36351 18.23747 -0.006654 -0.011172 -0.005103 0.64678 21.01299 17.82715 -0.014122 -0.001691 0.000668 7.48051 4.57612 8.25664 0.012078 0.008728 -0.005902 0.33746 18.07647 20.67162 -0.002756 -0.015588 -0.004810 6.26245 9.91838 18.48027 -0.010837 0.006530 0.004569 6.42279 23.42067 13.37033 0.002549 0.002768 -0.000803 0.09964 2.49563 11.26068 0.016122 -0.021788 0.006208 -0.49361 11.58756 15.36269 0.001291 -0.001062 0.001329 4.90490 23.60741 13.57330 -0.001447 0.003407 -0.002772 0.92053 1.77250 12.44815 0.004798 -0.008223 -0.010790 0.65116 12.60918 15.02260 0.003646 0.002031 0.003388 0.00465 21.20995 11.80143 0.000518 -0.001231 -0.002972 7.77721 4.26032 13.81962 0.002023 0.005020 -0.004498 -0.42431 13.91093 21.19183 -0.002152 0.002940 -0.003392 6.58344 14.57179 16.78596 -0.003114 -0.008615 0.002763 0.17849 21.05114 13.34370 -0.007651 0.001438 -0.000721 7.39922 4.18677 12.29486 -0.004962 -0.001100 -0.000683 -0.09789 15.31091 20.57985 -0.001939 -0.002969 0.012238 6.21385 13.05829 17.02515 0.000144 0.005932 -0.004953 1.10311 20.93810 8.99918 -0.001622 -0.001729 -0.004335 5.07317 17.47590 16.89395 0.000023 0.001944 -0.000955 1.66840 19.91078 7.94343 0.000489 -0.001263 -0.002155 3.62962 17.97138 17.29192 -0.009153 0.010025 0.001517 6.83613 1.49096 13.81780 0.000029 0.009106 -0.008112 7.35901 0.00959 13.73024 -0.003188 0.001504 0.005233 6.11958 6.44492 18.43144 0.004017 0.002233 0.000078 0.94890 8.77547 19.91691 0.013104 0.006041 -0.001101 5.84514 8.01533 18.48106 0.005152 0.006808 -0.007037 1.30926 7.15894 19.88271 -0.005784 -0.003965 -0.000736 1.66895 2.22647 17.75816 0.014666 0.016898 0.007793 0.86653 1.57715 16.54161 -0.002384 0.002401 -0.011208 3.73383 23.09647 18.23747 -0.006654 -0.011172 -0.005103 5.20789 22.65133 18.48027 -0.010837 0.006530 0.004569 -1.54817 24.32052 15.36269 0.001291 -0.001062 0.001329 -0.40340 25.34214 15.02260 0.003646 0.002031 0.003388 7.63800 1.83883 16.78596 -0.003114 -0.008615 0.002763 7.26841 0.32534 17.02515 0.000144 0.005932 -0.004953 6.12773 4.74294 16.89395 0.000023 0.001944 -0.000955 4.68418 5.23842 17.29192 -0.009153 0.010025 0.001517 8.86907 7.92629 9.18935 0.000339 0.002549 -0.002795 4.73824 9.91407 10.31008 -0.002481 0.003361 -0.004794 5.80443 6.64637 14.10192 -0.001428 -0.001213 0.000188 1.90921 19.00251 11.17966 0.000153 -0.002279 0.003216 5.76135 2.54780 18.92588 -0.000524 -0.000284 0.000383 7.81451 20.65925 9.18935 0.000339 0.002549 -0.002795 -0.79975 17.44173 16.65642 0.000400 -0.004560 0.000462 3.68368 22.64702 10.31008 -0.002481 0.003361 -0.004794 2.80381 15.68278 15.33401 0.000174 -0.001799 -0.000759 4.74987 19.37932 14.10192 -0.001428 -0.001213 0.000188 2.96377 6.26956 11.17966 0.000153 -0.002279 0.003216 4.70679 15.28075 18.92588 -0.000524 -0.000284 0.000383 1.83463 12.68451 18.98348 -0.001684 -0.001595 0.002235 0.25481 4.70877 16.65642 0.000400 -0.004560 0.000462 3.85837 2.94983 15.33401 0.000174 -0.001799 -0.000759 0.78007 25.41747 18.98348 -0.001684 -0.001595 0.002235 1.63082 9.71942 10.34637 -0.005028 0.003691 -0.004237 7.71573 10.27688 11.24945 -0.001473 -0.000373 0.000243 3.07424 5.99181 15.63628 0.000283 0.004505 0.004478 4.67440 19.65662 9.62735 -0.002757 0.003329 -0.002168 2.84536 3.62244 18.37992 0.011021 -0.002834 0.007704 0.57626 22.45237 10.34637 -0.005028 0.003691 -0.004237 5.97443 16.14963 15.52504 -0.003081 -0.001813 0.004271 6.66117 23.00983 11.24945 -0.001473 -0.000373 0.000243 -0.15525 14.90859 14.53080 -0.000736 -0.001761 0.000519 2.01968 18.72476 15.63628 0.000283 0.004505 0.004478 5.72896 6.92367 9.62735 -0.002757 0.003329 -0.002168 1.79080 16.35540 18.37992 0.011021 -0.002834 0.007704 4.56605 12.04446 20.00427 0.003383 0.003676 0.003805 7.02899 3.41667 15.52504 -0.003081 -0.001813 0.004271 0.89931 2.17563 14.53080 -0.000736 -0.001761 0.000519 3.51149 24.77742 20.00427 0.003383 0.003676 0.003805 ----------------------------------------------------------------------------------- total drift: -0.046171 -0.011782 0.012048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8214935692 eV energy without entropy= -1371.8214935692 energy(sigma->0) = -1371.82149357 d Force = 0.4070723E-03[ 0.352E-03, 0.462E-03] d Energy = 0.4362124E-03-0.291E-04 d Force = 0.1245394E+02[ 0.125E+02, 0.125E+02] d Ewald = 0.1245394E+02-0.183E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1081028E-02 (-0.2658125E-01) number of electron 1119.9999967 magnetization augmentation part 70.0613235 magnetization free energy = -0.135108857786E+04 energy without entropy= -0.135108857786E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5326002E-03 (-0.6300700E-03) number of electron 1119.9999967 magnetization augmentation part 70.0616232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9923 0.9923 free energy = -0.135108911046E+04 energy without entropy= -0.135108911046E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3232247E-04 (-0.1797986E-04) number of electron 1119.9999967 magnetization augmentation part 70.0615361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3343 1.0311 1.6375 free energy = -0.135108907813E+04 energy without entropy= -0.135108907813E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3687965E-05 (-0.9768594E-05) number of electron 1119.9999967 magnetization augmentation part 70.0615361 magnetization free energy = -0.135108907445E+04 energy without entropy= -0.135108907445E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3498 2 -42.6942 3 -43.3498 4 -42.7133 5 -42.8543 6 -43.0085 7 -42.6805 8 -42.6942 9 -42.6132 10 -42.7133 11 -42.8543 12 -42.9535 13 -43.0085 14 -42.6805 15 -42.6132 16 -42.9535 17 -98.0294 18 -98.7498 19 -98.6947 20 -98.1597 21 -98.0294 22 -98.5160 23 -98.7612 24 -98.7498 25 -98.6947 26 -98.1597 27 -98.8762 28 -98.5160 29 -98.7612 30 -98.5070 31 -98.8762 32 -98.5070 33 -77.6425 34 -77.8350 35 -77.8569 36 -77.1684 37 -78.8560 38 -77.6425 39 -78.0674 40 -78.4255 41 -78.2382 42 -78.4313 43 -77.6859 44 -78.2796 45 -78.3395 46 -77.4820 47 -78.3636 48 -78.0062 49 -78.0007 50 -77.8350 51 -78.2563 52 -78.3340 53 -77.8569 54 -78.1833 55 -78.5253 56 -78.2959 57 -78.2799 58 -77.8252 59 -77.1684 60 -77.8387 61 -78.0820 62 -78.5295 63 -78.5611 64 -78.8251 65 -78.6209 66 -78.3852 67 -78.4220 68 -78.2177 69 -78.8560 70 -78.7786 71 -79.1681 72 -78.5413 73 -78.6477 74 -78.9130 75 -78.1348 76 -78.0674 77 -78.4255 78 -78.0976 79 -78.2382 80 -78.4313 81 -77.6859 82 -78.4542 83 -78.2796 84 -78.3395 85 -77.4820 86 -78.3854 87 -78.3636 88 -78.0062 89 -78.0007 90 -78.5233 91 -78.2563 92 -78.3340 93 -78.1141 94 -78.1833 95 -78.5253 96 -78.2297 97 -78.2959 98 -78.2799 99 -77.8252 100 -78.3625 101 -77.8387 102 -78.0820 103 -77.8486 104 -78.5295 105 -78.7734 106 -78.4491 107 -78.8838 108 -78.5611 109 -78.8251 110 -78.6209 111 -78.7429 112 -78.3852 113 -78.4220 114 -78.2177 115 -78.9939 116 -78.7786 117 -79.1681 118 -79.1084 119 -78.5413 120 -78.6477 121 -78.9130 122 -78.6618 123 -78.1348 124 -78.6635 125 -78.0976 126 -78.4542 127 -78.3854 128 -78.5233 129 -78.1141 130 -78.2297 131 -78.3625 132 -77.8486 133 -78.7734 134 -78.4491 135 -78.8838 136 -78.7429 137 -78.9939 138 -79.1084 139 -78.6618 140 -78.6635 141 -42.6046 142 -42.1796 143 -41.8515 144 -42.1963 145 -41.8370 146 -42.0511 147 -41.4282 148 -41.5735 149 -42.3600 150 -42.3830 151 -41.7126 152 -41.8345 153 -41.8895 154 -41.9972 155 -41.7931 156 -41.2932 157 -42.6046 158 -42.0217 159 -42.3695 160 -42.1796 161 -42.0495 162 -42.3994 163 -41.5815 164 -42.0997 165 -42.8723 166 -42.0890 167 -42.0664 168 -41.8464 169 -41.6120 170 -42.2572 171 -41.8515 172 -42.5443 173 -42.1963 174 -42.1886 175 -41.4772 176 -43.0425 177 -42.1264 178 -40.9562 179 -41.8370 180 -42.0511 181 -41.4282 182 -41.8193 183 -41.5735 184 -42.3600 185 -42.3830 186 -42.3126 187 -41.7126 188 -41.8345 189 -41.8895 190 -42.2954 191 -41.9972 192 -41.7931 193 -41.2932 194 -42.4165 195 -42.0217 196 -42.3695 197 -42.5854 198 -42.0495 199 -42.3994 200 -42.7186 201 -41.5815 202 -42.0997 203 -42.8723 204 -42.1726 205 -42.0890 206 -42.0664 207 -41.8464 208 -41.9480 209 -41.6120 210 -42.2078 211 -42.2572 212 -42.2543 213 -42.5443 214 -42.1886 215 -41.4772 216 -43.0425 217 -42.1264 218 -40.9562 219 -41.8193 220 -42.3126 221 -42.2954 222 -42.4165 223 -42.5854 224 -42.7186 225 -42.1726 226 -41.9480 227 -42.2078 228 -42.2543 229 -39.1683 230 -38.5386 231 -38.7290 232 -38.6557 233 -38.7858 234 -39.1683 235 -39.0224 236 -38.5386 237 -38.7559 238 -38.7290 239 -38.6557 240 -38.7858 241 -38.7699 242 -39.0224 243 -38.7559 244 -38.7699 245 -96.5144 246 -96.3359 247 -96.9439 248 -96.6694 249 -96.7069 250 -96.5144 251 -97.3754 252 -96.3359 253 -97.2668 254 -96.9439 255 -96.6694 256 -96.7069 257 -96.1216 258 -97.3754 259 -97.2668 260 -96.1216 E-fermi : -3.3452 XC(G=0): -4.1984 alpha+bet : -3.4415 Fermi energy: -3.3452127819 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8740 2.00000 2 -31.8740 2.00000 3 -31.7420 2.00000 4 -31.7420 2.00000 5 -31.5147 2.00000 6 -31.5147 2.00000 7 -31.5011 2.00000 8 -31.5011 2.00000 9 -31.4907 2.00000 10 -31.4907 2.00000 11 -31.4576 2.00000 12 -31.4576 2.00000 13 -31.3766 2.00000 14 -31.3766 2.00000 15 -31.2598 2.00000 16 -31.2598 2.00000 17 -27.2617 2.00000 18 -27.2617 2.00000 19 -27.1847 2.00000 20 -27.1847 2.00000 21 -27.1506 2.00000 22 -27.1506 2.00000 23 -27.0346 2.00000 24 -27.0346 2.00000 25 -26.9271 2.00000 26 -26.9271 2.00000 27 -26.8527 2.00000 28 -26.8527 2.00000 29 -26.5104 2.00000 30 -26.5104 2.00000 31 -26.3609 2.00000 32 -26.3609 2.00000 33 -23.7967 2.00000 34 -23.7966 2.00000 35 -23.7853 2.00000 36 -23.7852 2.00000 37 -23.7287 2.00000 38 -23.7283 2.00000 39 -23.6517 2.00000 40 -23.6517 2.00000 41 -23.6356 2.00000 42 -23.6350 2.00000 43 -23.5608 2.00000 44 -23.5599 2.00000 45 -23.4883 2.00000 46 -23.4878 2.00000 47 -23.4744 2.00000 48 -23.4740 2.00000 49 -23.4277 2.00000 50 -23.4262 2.00000 51 -23.4178 2.00000 52 -23.4172 2.00000 53 -23.3664 2.00000 54 -23.3662 2.00000 55 -23.3150 2.00000 56 -23.3147 2.00000 57 -23.2760 2.00000 58 -23.2756 2.00000 59 -23.2025 2.00000 60 -23.2023 2.00000 61 -23.1810 2.00000 62 -23.1808 2.00000 63 -23.1782 2.00000 64 -23.1772 2.00000 65 -23.1711 2.00000 66 -23.1709 2.00000 67 -23.1108 2.00000 68 -23.1105 2.00000 69 -23.0885 2.00000 70 -23.0881 2.00000 71 -23.0359 2.00000 72 -23.0356 2.00000 73 -23.0149 2.00000 74 -23.0141 2.00000 75 -22.9768 2.00000 76 -22.9765 2.00000 77 -22.9714 2.00000 78 -22.9709 2.00000 79 -22.9625 2.00000 80 -22.9624 2.00000 81 -22.9604 2.00000 82 -22.9600 2.00000 83 -22.9126 2.00000 84 -22.9115 2.00000 85 -22.9070 2.00000 86 -22.9059 2.00000 87 -22.9021 2.00000 88 -22.9014 2.00000 89 -22.8742 2.00000 90 -22.8742 2.00000 91 -22.8591 2.00000 92 -22.8589 2.00000 93 -22.7993 2.00000 94 -22.7993 2.00000 95 -22.7750 2.00000 96 -22.7750 2.00000 97 -22.7547 2.00000 98 -22.7541 2.00000 99 -22.7444 2.00000 100 -22.7436 2.00000 101 -22.7291 2.00000 102 -22.7288 2.00000 103 -22.7153 2.00000 104 -22.7146 2.00000 105 -22.6755 2.00000 106 -22.6753 2.00000 107 -22.6384 2.00000 108 -22.6383 2.00000 109 -22.6231 2.00000 110 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-0.015137 2.58465 5.54209 19.71553 -0.013861 -0.011540 -0.002302 1.70115 8.28130 17.82860 -0.012841 -0.004073 -0.000758 6.42586 17.30924 8.25609 0.014321 0.008956 -0.005910 1.39139 5.34334 20.67155 0.008397 -0.005517 -0.008494 8.68438 0.65340 10.68766 -0.000760 -0.009422 -0.010562 7.47778 10.68850 13.37008 -0.000271 0.003414 0.001433 -0.95480 15.22763 11.26066 0.004604 -0.011845 0.005200 7.15392 0.25454 10.59947 -0.010843 0.005210 -0.002716 5.95976 10.87433 13.57299 -0.004172 0.003571 -0.003909 -0.13421 14.50417 12.44776 0.005427 -0.007488 -0.003607 1.05895 8.47717 11.80146 0.000756 0.000243 -0.005196 6.72286 16.99359 13.81976 0.001347 0.003765 -0.003956 0.63011 1.17764 21.19186 0.003248 0.006957 -0.014178 1.23217 8.31857 13.34375 -0.007262 0.001694 0.001428 6.34476 16.91975 12.29498 -0.006309 -0.003435 -0.003026 0.95703 2.57753 20.58028 -0.001333 -0.000857 0.010418 2.15699 8.20514 8.99832 -0.000572 -0.000061 -0.003638 2.72162 7.17747 7.94247 0.000752 -0.000681 -0.002453 0.61243 24.34095 11.60200 -0.008054 -0.006639 -0.006709 5.78162 14.22452 13.81687 -0.000564 -0.000710 -0.013579 0.29924 24.41439 13.12874 -0.000870 0.006084 -0.000229 6.30429 12.74259 13.73074 -0.007153 0.005942 0.001976 5.06541 19.17802 18.43124 0.004401 -0.001356 -0.000430 -0.10514 21.50795 19.91786 0.009269 -0.008588 -0.007400 4.79171 20.74841 18.48037 0.006594 0.005825 -0.005471 0.25487 19.89094 19.88227 -0.002423 -0.003822 0.000930 5.92843 19.82483 11.24226 0.002303 0.002267 0.003130 1.85773 5.46266 14.08291 0.000765 0.001190 -0.000113 6.07798 13.18924 20.52339 -0.002732 -0.007175 -0.004805 0.61487 14.95951 17.75839 0.008211 0.009255 0.005276 6.63698 21.10570 11.84876 -0.001912 -0.000826 -0.001095 1.07301 4.16008 13.64153 0.006857 0.008018 -0.007833 6.56218 14.68746 20.94790 -0.004612 0.017310 0.009466 -0.18781 14.31026 16.54149 -0.000794 0.001420 -0.003079 1.53751 20.47642 16.62953 0.007222 0.002087 0.002723 6.07120 4.91990 8.80485 0.018133 -0.021668 -0.015137 1.53009 18.27505 19.71553 -0.013861 -0.011540 -0.002302 4.78773 10.36225 18.23669 -0.006646 -0.012227 -0.006394 0.64659 21.01425 17.82860 -0.012841 -0.004073 -0.000758 7.48042 4.57628 8.25609 0.014321 0.008956 -0.005910 0.33683 18.07629 20.67155 0.008397 -0.005517 -0.008494 6.26211 9.91914 18.48073 -0.010732 0.005828 0.004315 6.42322 23.42145 13.37008 -0.000271 0.003414 0.001433 0.09976 2.49468 11.26066 0.004604 -0.011845 0.005200 -0.49308 11.58707 15.36253 0.009052 -0.001718 -0.001441 4.90520 23.60729 13.57299 -0.004172 0.003571 -0.003909 0.92035 1.77122 12.44776 0.005427 -0.007488 -0.003607 0.65161 12.60915 15.02323 0.001723 -0.010756 0.002503 0.00440 21.21013 11.80146 0.000756 0.000243 -0.005196 7.77742 4.26064 13.81976 0.001347 0.003765 -0.003956 -0.42445 13.91060 21.19186 0.003248 0.006957 -0.014178 6.58361 14.57168 16.78599 -0.002290 -0.002279 0.000411 0.17761 21.05153 13.34375 -0.007262 0.001694 0.001428 7.39932 4.18680 12.29498 -0.006309 -0.003435 -0.003026 -0.09753 15.31048 20.58028 -0.001333 -0.000857 0.010418 6.21395 13.05854 17.02521 0.006521 0.013278 0.001332 1.10243 20.93809 8.99832 -0.000572 -0.000061 -0.003638 5.07294 17.47585 16.89400 0.002791 -0.000153 -0.006526 1.66706 19.91043 7.94247 0.000752 -0.000681 -0.002453 3.62931 17.97190 17.29231 0.008564 0.007018 0.006578 6.83618 1.49156 13.81687 -0.000564 -0.000710 -0.013579 7.35885 0.00964 13.73074 -0.007153 0.005942 0.001976 6.11997 6.44506 18.43124 0.004401 -0.001356 -0.000430 0.94942 8.77499 19.91786 0.009269 -0.008588 -0.007400 5.84626 8.01545 18.48037 0.006594 0.005825 -0.005471 1.30943 7.15799 19.88227 -0.002423 -0.003822 0.000930 1.66943 2.22655 17.75839 0.008211 0.009255 0.005276 0.86675 1.57731 16.54149 -0.000794 0.001420 -0.003079 3.73318 23.09520 18.23669 -0.006646 -0.012227 -0.006394 5.20755 22.65209 18.48073 -0.010732 0.005828 0.004315 -1.54764 24.32002 15.36253 0.009052 -0.001718 -0.001441 -0.40295 25.34211 15.02323 0.001723 -0.010756 0.002503 7.63817 1.83872 16.78599 -0.002290 -0.002279 0.000411 7.26851 0.32558 17.02521 0.006521 0.013278 0.001332 6.12749 4.74289 16.89400 0.002791 -0.000153 -0.006526 4.68387 5.23895 17.29231 0.008564 0.007018 0.006578 8.86886 7.92667 9.18890 0.000018 0.001231 -0.002714 4.73811 9.91425 10.30956 -0.003315 0.003840 -0.004666 5.80417 6.64640 14.10228 -0.001117 -0.001157 0.000216 1.90907 19.00280 11.17904 -0.000718 -0.002207 0.002815 5.76178 2.54779 18.92627 -0.000758 0.000301 0.000349 7.81431 20.65963 9.18890 0.000018 0.001231 -0.002714 -0.79978 17.44121 16.65637 0.000656 -0.004583 -0.000028 3.68355 22.64721 10.30956 -0.003315 0.003840 -0.004666 2.80405 15.68281 15.33437 -0.000616 -0.001908 -0.001376 4.74961 19.37936 14.10228 -0.001117 -0.001157 0.000216 2.96363 6.26984 11.17904 -0.000718 -0.002207 0.002815 4.70722 15.28075 18.92627 -0.000758 0.000301 0.000349 1.83479 12.68448 18.98442 -0.001484 -0.001607 -0.000382 0.25478 4.70825 16.65637 0.000656 -0.004583 -0.000028 3.85861 2.94986 15.33437 -0.000616 -0.001908 -0.001376 0.78023 25.41744 18.98442 -0.001484 -0.001607 -0.000382 1.63063 9.71958 10.34601 -0.005112 0.002723 -0.004100 7.71536 10.27668 11.24916 -0.000306 -0.000349 0.000139 3.07404 5.99187 15.63692 0.000159 0.004864 0.004257 4.67412 19.65668 9.62676 -0.001864 0.003416 -0.002378 2.84555 3.62233 18.38046 0.011028 -0.003850 0.006474 0.57607 22.45253 10.34601 -0.005112 0.002723 -0.004100 5.97425 16.14971 15.52489 -0.002457 -0.002086 0.004190 6.66081 23.00964 11.24916 -0.000306 -0.000349 0.000139 -0.15532 14.90857 14.53047 -0.000110 -0.002136 0.002916 2.01949 18.72483 15.63692 0.000159 0.004864 0.004257 5.72868 6.92373 9.62676 -0.001864 0.003416 -0.002378 1.79099 16.35529 18.38046 0.011028 -0.003850 0.006474 4.56630 12.04459 20.00464 0.003831 0.003353 0.003752 7.02880 3.41676 15.52489 -0.002457 -0.002086 0.004190 0.89924 2.17562 14.53047 -0.000110 -0.002136 0.002916 3.51174 24.77755 20.00464 0.003831 0.003353 0.003752 ----------------------------------------------------------------------------------- total drift: -0.033649 -0.015691 0.012985 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8219368335 eV energy without entropy= -1371.8219368335 energy(sigma->0) = -1371.82193683 d Force = 0.3786545E-03[ 0.525E-04, 0.705E-03] d Energy = 0.4432644E-03-0.646E-04 d Force = 0.2491102E+02[ 0.249E+02, 0.249E+02] d Ewald = 0.2491102E+02-0.167E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1391512E-02 (-0.1317969E-01) number of electron 1119.9999968 magnetization augmentation part 70.0634719 magnetization free energy = -0.135109046965E+04 energy without entropy= -0.135109046965E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2970067E-03 (-0.3376781E-03) number of electron 1119.9999968 magnetization augmentation part 70.0627902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 1.0161 free energy = -0.135109076665E+04 energy without entropy= -0.135109076665E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1959570E-04 (-0.8824968E-05) number of electron 1119.9999968 magnetization augmentation part 70.0631614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 1.0345 1.9488 free energy = -0.135109074706E+04 energy without entropy= -0.135109074706E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.7521885E-07 (-0.6539154E-05) number of electron 1119.9999968 magnetization augmentation part 70.0631614 magnetization free energy = -0.135109074698E+04 energy without entropy= -0.135109074698E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3485 2 -42.6941 3 -43.3485 4 -42.7140 5 -42.8537 6 -43.0079 7 -42.6810 8 -42.6941 9 -42.6129 10 -42.7140 11 -42.8537 12 -42.9540 13 -43.0079 14 -42.6810 15 -42.6129 16 -42.9540 17 -98.0284 18 -98.7504 19 -98.6930 20 -98.1581 21 -98.0284 22 -98.5140 23 -98.7604 24 -98.7504 25 -98.6930 26 -98.1581 27 -98.8760 28 -98.5140 29 -98.7604 30 -98.5067 31 -98.8760 32 -98.5067 33 -77.6403 34 -77.8336 35 -77.8552 36 -77.1719 37 -78.8540 38 -77.6403 39 -78.0670 40 -78.4246 41 -78.2385 42 -78.4303 43 -77.6848 44 -78.2803 45 -78.3376 46 -77.4871 47 -78.3619 48 -78.0061 49 -77.9955 50 -77.8336 51 -78.2573 52 -78.3349 53 -77.8552 54 -78.1816 55 -78.5237 56 -78.2962 57 -78.2789 58 -77.8253 59 -77.1719 60 -77.8352 61 -78.0804 62 -78.5295 63 -78.5611 64 -78.8246 65 -78.6200 66 -78.3857 67 -78.4220 68 -78.2173 69 -78.8540 70 -78.7784 71 -79.1682 72 -78.5412 73 -78.6473 74 -78.9138 75 -78.1351 76 -78.0670 77 -78.4246 78 -78.0973 79 -78.2385 80 -78.4303 81 -77.6848 82 -78.4541 83 -78.2803 84 -78.3376 85 -77.4871 86 -78.3851 87 -78.3619 88 -78.0061 89 -77.9955 90 -78.5229 91 -78.2573 92 -78.3349 93 -78.1151 94 -78.1816 95 -78.5237 96 -78.2291 97 -78.2962 98 -78.2789 99 -77.8253 100 -78.3625 101 -77.8352 102 -78.0804 103 -77.8486 104 -78.5295 105 -78.7732 106 -78.4490 107 -78.8839 108 -78.5611 109 -78.8246 110 -78.6200 111 -78.7414 112 -78.3857 113 -78.4220 114 -78.2173 115 -78.9965 116 -78.7784 117 -79.1682 118 -79.1084 119 -78.5412 120 -78.6473 121 -78.9138 122 -78.6627 123 -78.1351 124 -78.6630 125 -78.0973 126 -78.4541 127 -78.3851 128 -78.5229 129 -78.1151 130 -78.2291 131 -78.3625 132 -77.8486 133 -78.7732 134 -78.4490 135 -78.8839 136 -78.7414 137 -78.9965 138 -79.1084 139 -78.6627 140 -78.6630 141 -42.6033 142 -42.1778 143 -41.8495 144 -42.1972 145 -41.8402 146 -42.0494 147 -41.4257 148 -41.5734 149 -42.3613 150 -42.3789 151 -41.7128 152 -41.8405 153 -41.8893 154 -41.9965 155 -41.7879 156 -41.2916 157 -42.6033 158 -42.0224 159 -42.3744 160 -42.1778 161 -42.0476 162 -42.3997 163 -41.5817 164 -42.1011 165 -42.8759 166 -42.0895 167 -42.0647 168 -41.8462 169 -41.6129 170 -42.2567 171 -41.8495 172 -42.5447 173 -42.1972 174 -42.1881 175 -41.4769 176 -43.0439 177 -42.1253 178 -40.9544 179 -41.8402 180 -42.0494 181 -41.4257 182 -41.8133 183 -41.5734 184 -42.3613 185 -42.3789 186 -42.3105 187 -41.7128 188 -41.8405 189 -41.8893 190 -42.2985 191 -41.9965 192 -41.7879 193 -41.2916 194 -42.4191 195 -42.0224 196 -42.3744 197 -42.5855 198 -42.0476 199 -42.3997 200 -42.7200 201 -41.5817 202 -42.1011 203 -42.8759 204 -42.1753 205 -42.0895 206 -42.0647 207 -41.8462 208 -41.9497 209 -41.6129 210 -42.2061 211 -42.2567 212 -42.2553 213 -42.5447 214 -42.1881 215 -41.4769 216 -43.0439 217 -42.1253 218 -40.9544 219 -41.8133 220 -42.3105 221 -42.2985 222 -42.4191 223 -42.5855 224 -42.7200 225 -42.1753 226 -41.9497 227 -42.2061 228 -42.2553 229 -39.1679 230 -38.5383 231 -38.7286 232 -38.6548 233 -38.7862 234 -39.1679 235 -39.0220 236 -38.5383 237 -38.7558 238 -38.7286 239 -38.6548 240 -38.7862 241 -38.7705 242 -39.0220 243 -38.7558 244 -38.7705 245 -96.5140 246 -96.3352 247 -96.9431 248 -96.6674 249 -96.7076 250 -96.5140 251 -97.3749 252 -96.3352 253 -97.2655 254 -96.9431 255 -96.6674 256 -96.7076 257 -96.1220 258 -97.3749 259 -97.2655 260 -96.1220 E-fermi : -3.3447 XC(G=0): -4.1967 alpha+bet : -3.4415 Fermi energy: -3.3446626941 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8737 2.00000 2 -31.8737 2.00000 3 -31.7415 2.00000 4 -31.7415 2.00000 5 -31.5151 2.00000 6 -31.5151 2.00000 7 -31.5016 2.00000 8 -31.5016 2.00000 9 -31.4906 2.00000 10 -31.4906 2.00000 11 -31.4572 2.00000 12 -31.4572 2.00000 13 -31.3757 2.00000 14 -31.3757 2.00000 15 -31.2595 2.00000 16 -31.2595 2.00000 17 -27.2616 2.00000 18 -27.2616 2.00000 19 -27.1841 2.00000 20 -27.1841 2.00000 21 -27.1489 2.00000 22 -27.1488 2.00000 23 -27.0358 2.00000 24 -27.0358 2.00000 25 -26.9283 2.00000 26 -26.9282 2.00000 27 -26.8541 2.00000 28 -26.8541 2.00000 29 -26.5135 2.00000 30 -26.5135 2.00000 31 -26.3614 2.00000 32 -26.3614 2.00000 33 -23.7980 2.00000 34 -23.7979 2.00000 35 -23.7861 2.00000 36 -23.7860 2.00000 37 -23.7308 2.00000 38 -23.7304 2.00000 39 -23.6513 2.00000 40 -23.6512 2.00000 41 -23.6367 2.00000 42 -23.6362 2.00000 43 -23.5607 2.00000 44 -23.5598 2.00000 45 -23.4879 2.00000 46 -23.4875 2.00000 47 -23.4727 2.00000 48 -23.4723 2.00000 49 -23.4273 2.00000 50 -23.4258 2.00000 51 -23.4170 2.00000 52 -23.4164 2.00000 53 -23.3658 2.00000 54 -23.3656 2.00000 55 -23.3142 2.00000 56 -23.3140 2.00000 57 -23.2756 2.00000 58 -23.2753 2.00000 59 -23.2027 2.00000 60 -23.2026 2.00000 61 -23.1812 2.00000 62 -23.1810 2.00000 63 -23.1776 2.00000 64 -23.1767 2.00000 65 -23.1689 2.00000 66 -23.1688 2.00000 67 -23.1111 2.00000 68 -23.1107 2.00000 69 -23.0891 2.00000 70 -23.0886 2.00000 71 -23.0358 2.00000 72 -23.0355 2.00000 73 -23.0144 2.00000 74 -23.0136 2.00000 75 -22.9765 2.00000 76 -22.9762 2.00000 77 -22.9705 2.00000 78 -22.9700 2.00000 79 -22.9628 2.00000 80 -22.9626 2.00000 81 -22.9596 2.00000 82 -22.9592 2.00000 83 -22.9120 2.00000 84 -22.9109 2.00000 85 -22.9063 2.00000 86 -22.9053 2.00000 87 -22.9013 2.00000 88 -22.9006 2.00000 89 -22.8740 2.00000 90 -22.8740 2.00000 91 -22.8584 2.00000 92 -22.8582 2.00000 93 -22.7993 2.00000 94 -22.7993 2.00000 95 -22.7752 2.00000 96 -22.7752 2.00000 97 -22.7552 2.00000 98 -22.7546 2.00000 99 -22.7450 2.00000 100 -22.7441 2.00000 101 -22.7298 2.00000 102 -22.7295 2.00000 103 -22.7151 2.00000 104 -22.7144 2.00000 105 -22.6752 2.00000 106 -22.6751 2.00000 107 -22.6388 2.00000 108 -22.6388 2.00000 109 -22.6242 2.00000 110 -22.6241 2.00000 111 -22.5612 2.00000 112 -22.5612 2.00000 113 -22.4429 2.00000 114 -22.4429 2.00000 115 -22.2782 2.00000 116 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-0.001233 0.001150 -0.001547 1.39110 5.34315 20.67139 0.008713 -0.004459 -0.007625 8.68411 0.65302 10.68701 -0.002514 -0.010641 -0.009775 7.47805 10.68904 13.36994 0.001812 0.002008 -0.000718 -0.95467 15.22686 11.26072 -0.007010 -0.002181 0.003425 7.15312 0.25483 10.59999 -0.011432 0.003701 -0.001254 5.95989 10.87430 13.57274 0.002728 0.004657 -0.000164 -0.13425 14.50326 12.44746 0.005188 -0.006836 -0.002481 1.05880 8.47729 11.80141 0.001160 0.001286 -0.005620 6.72301 16.99385 13.81979 0.000136 0.001335 0.000231 0.63007 1.17752 21.19169 -0.001663 0.000351 -0.004900 1.23151 8.31884 13.34380 -0.006016 0.003167 0.003369 6.34474 16.91972 12.29501 -0.004467 -0.001833 -0.000048 0.95724 2.57724 20.58068 -0.000877 -0.003644 0.007723 2.15655 8.20514 8.99773 0.000033 0.001663 -0.002823 2.72077 7.17724 7.94183 -0.001451 -0.000166 0.000091 0.61220 24.34092 11.60225 -0.006570 -0.002401 -0.001991 5.78164 14.22489 13.81609 0.000179 0.000539 -0.011862 0.29933 24.41455 13.12901 -0.003774 0.003218 0.005350 6.30409 12.74270 13.73109 -0.006835 0.006552 0.002283 5.06571 19.17809 18.43112 0.005076 -0.001639 0.000153 -0.10469 21.50753 19.91837 0.009662 -0.006699 -0.005552 4.79251 20.74856 18.47986 0.008890 0.002908 -0.003643 0.25495 19.89029 19.88199 -0.003385 -0.000675 0.000769 5.92816 19.82481 11.24221 -0.005248 -0.001800 -0.005553 1.85771 5.46258 14.08289 -0.002110 0.000533 -0.003844 6.07804 13.18903 20.52363 -0.000154 -0.002533 -0.004166 0.61528 14.95968 17.75860 -0.000907 -0.002259 0.001251 6.63663 21.10549 11.84844 -0.001825 -0.000333 -0.000822 1.07333 4.16016 13.64104 0.004948 0.001195 -0.006712 6.56234 14.68787 20.94831 -0.000893 0.001419 0.002678 -0.18768 14.31038 16.54137 -0.000074 0.001342 -0.000891 1.53741 20.47654 16.63068 0.006866 0.002560 0.003512 6.07118 4.91978 8.80409 0.005442 -0.004594 -0.006804 1.53002 18.27403 19.71581 -0.011714 -0.011411 -0.005171 4.78723 10.36128 18.23610 -0.007543 -0.012212 -0.007531 0.64631 21.01500 17.82950 -0.011066 -0.004800 -0.002538 7.48055 4.57650 8.25567 -0.001233 0.001150 -0.001547 0.33654 18.07610 20.67139 0.008713 -0.004459 -0.007625 6.26174 9.91970 18.48108 -0.008888 0.005451 0.004260 6.42349 23.42200 13.36994 0.001812 0.002008 -0.000718 0.09989 2.49391 11.26072 -0.007010 -0.002181 0.003425 -0.49262 11.58673 15.36240 0.009268 -0.001554 -0.001690 4.90533 23.60726 13.57274 0.002728 0.004657 -0.000164 0.92031 1.77031 12.44746 0.005188 -0.006836 -0.002481 0.65192 12.60899 15.02366 0.003216 -0.005542 0.002300 0.00424 21.21024 11.80141 0.001160 0.001286 -0.005620 7.77756 4.26089 13.81979 0.000136 0.001335 0.000231 -0.42448 13.91047 21.19169 -0.001663 0.000351 -0.004900 6.58369 14.57158 16.78601 -0.002126 0.004798 -0.003679 0.17695 21.05179 13.34380 -0.006016 0.003167 0.003369 7.39930 4.18677 12.29501 -0.004467 -0.001833 -0.000048 -0.09732 15.31020 20.58068 -0.000877 -0.003644 0.007723 6.21410 13.05887 17.02527 0.005129 0.009131 0.000849 1.10199 20.93809 8.99773 0.000033 0.001663 -0.002823 5.07282 17.47581 16.89395 -0.000945 0.001704 -0.003721 1.66621 19.91020 7.94183 -0.001451 -0.000166 0.000091 3.62923 17.97233 17.29264 0.003813 0.006965 0.002894 6.83620 1.49193 13.81609 0.000179 0.000539 -0.011862 7.35865 0.00974 13.73109 -0.006835 0.006552 0.002283 6.12027 6.44513 18.43112 0.005076 -0.001639 0.000153 0.94987 8.77457 19.91837 0.009662 -0.006699 -0.005552 5.84706 8.01560 18.47986 0.008890 0.002908 -0.003643 1.30951 7.15733 19.88199 -0.003385 -0.000675 0.000769 1.66984 2.22673 17.75860 -0.000907 -0.002259 0.001251 0.86687 1.57743 16.54137 -0.000074 0.001342 -0.000891 3.73267 23.09424 18.23610 -0.007543 -0.012212 -0.007531 5.20719 22.65265 18.48108 -0.008888 0.005451 0.004260 -1.54718 24.31969 15.36240 0.009268 -0.001554 -0.001690 -0.40264 25.34194 15.02366 0.003216 -0.005542 0.002300 7.63825 1.83862 16.78601 -0.002126 0.004798 -0.003679 7.26866 0.32591 17.02527 0.005129 0.009131 0.000849 6.12738 4.74286 16.89395 -0.000945 0.001704 -0.003721 4.68379 5.23937 17.29264 0.003813 0.006965 0.002894 8.86874 7.92693 9.18858 -0.000680 0.000789 -0.002518 4.73798 9.91442 10.30917 -0.002740 0.003371 -0.003366 5.80399 6.64641 14.10251 -0.001461 -0.000815 -0.000230 1.90897 19.00295 11.17869 -0.000588 -0.001279 0.003540 5.76204 2.54779 18.92652 -0.001149 -0.000273 -0.000172 7.81418 20.65988 9.18858 -0.000680 0.000789 -0.002518 -0.79979 17.44081 16.65634 0.000636 -0.004030 0.000345 3.68342 22.64737 10.30917 -0.002740 0.003371 -0.003366 2.80420 15.68280 15.33458 -0.001027 -0.001135 -0.001170 4.74943 19.37936 14.10251 -0.001461 -0.000815 -0.000230 2.96353 6.26999 11.17869 -0.000588 -0.001279 0.003540 4.70749 15.28075 18.92652 -0.001149 -0.000273 -0.000172 1.83487 12.68444 18.98501 -0.001516 -0.001585 -0.001343 0.25477 4.70786 16.65634 0.000636 -0.004030 0.000345 3.85875 2.94985 15.33458 -0.001027 -0.001135 -0.001170 0.78031 25.41739 18.98501 -0.001516 -0.001585 -0.001343 1.63044 9.71972 10.34573 -0.005211 0.002802 -0.003800 7.71513 10.27656 11.24897 -0.000122 -0.000587 0.000259 3.07392 5.99198 15.63738 -0.000906 0.005288 0.004912 4.67393 19.65676 9.62635 -0.002052 0.003950 -0.002537 2.84582 3.62221 18.38090 0.009639 -0.005112 0.005878 0.57588 22.45267 10.34573 -0.005211 0.002802 -0.003800 5.97409 16.14974 15.52484 -0.002468 -0.001657 0.003945 6.66057 23.00951 11.24897 -0.000122 -0.000587 0.000259 -0.15537 14.90854 14.53030 0.000435 -0.002231 0.003258 2.01937 18.72493 15.63738 -0.000906 0.005288 0.004912 5.72849 6.92381 9.62635 -0.002052 0.003950 -0.002537 1.79126 16.35516 18.38090 0.009639 -0.005112 0.005878 4.56651 12.04472 20.00493 0.003393 0.002796 0.004224 7.02865 3.41678 15.52484 -0.002468 -0.001657 0.003945 0.89919 2.17558 14.53030 0.000435 -0.002231 0.003258 3.51195 24.77767 20.00493 0.003393 0.002796 0.004224 ----------------------------------------------------------------------------------- total drift: -0.037191 -0.033056 0.002454 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8226876071 eV energy without entropy= -1371.8226876071 energy(sigma->0) = -1371.82268761 d Force = 0.6768196E-03[ 0.480E-03, 0.874E-03] d Energy = 0.7507736E-03-0.740E-04 d Force = 0.1519593E+02[ 0.152E+02, 0.152E+02] d Ewald = 0.1519593E+02-0.165E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000751 1 .order -0.000677 -0.000874 -0.000480 (g-gl).g = 0.303E-02 g.g = 0.303E-02 gl.gl = 0.474E-02 g(Force) = 0.303E-02 g(Stress)= 0.000E+00 ortho = 0.188E-03 gamma = 0.63777 trial = 0.27714 opt step = 0.40463 (harmonic = 0.61400) maximal distance =0.00166856 next E = -1371.822805 (d E = -0.00087) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5767942E-03 (-0.2815596E-02) number of electron 1119.9999968 magnetization augmentation part 70.0641977 magnetization free energy = -0.135109132385E+04 energy without entropy= -0.135109132385E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6548989E-04 (-0.7472515E-04) number of electron 1119.9999968 magnetization augmentation part 70.0637994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0231 1.0231 free energy = -0.135109138934E+04 energy without entropy= -0.135109138934E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.4427959E-05 (-0.1628925E-05) number of electron 1119.9999968 magnetization augmentation part 70.0637994 magnetization free energy = -0.135109138491E+04 energy without entropy= -0.135109138491E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3480 2 -42.6939 3 -43.3480 4 -42.7141 5 -42.8534 6 -43.0075 7 -42.6812 8 -42.6939 9 -42.6128 10 -42.7141 11 -42.8534 12 -42.9542 13 -43.0075 14 -42.6812 15 -42.6128 16 -42.9542 17 -98.0285 18 -98.7498 19 -98.6929 20 -98.1586 21 -98.0285 22 -98.5139 23 -98.7600 24 -98.7498 25 -98.6929 26 -98.1586 27 -98.8759 28 -98.5139 29 -98.7600 30 -98.5067 31 -98.8759 32 -98.5067 33 -77.6398 34 -77.8321 35 -77.8562 36 -77.1725 37 -78.8527 38 -77.6398 39 -78.0669 40 -78.4247 41 -78.2390 42 -78.4298 43 -77.6854 44 -78.2788 45 -78.3365 46 -77.4892 47 -78.3608 48 -78.0063 49 -77.9925 50 -77.8321 51 -78.2586 52 -78.3354 53 -77.8562 54 -78.1797 55 -78.5213 56 -78.2969 57 -78.2779 58 -77.8247 59 -77.1725 60 -77.8334 61 -78.0803 62 -78.5296 63 -78.5606 64 -78.8245 65 -78.6197 66 -78.3862 67 -78.4223 68 -78.2170 69 -78.8527 70 -78.7779 71 -79.1688 72 -78.5407 73 -78.6471 74 -78.9146 75 -78.1357 76 -78.0669 77 -78.4247 78 -78.0974 79 -78.2390 80 -78.4298 81 -77.6854 82 -78.4540 83 -78.2788 84 -78.3365 85 -77.4892 86 -78.3855 87 -78.3608 88 -78.0063 89 -77.9925 90 -78.5218 91 -78.2586 92 -78.3354 93 -78.1148 94 -78.1797 95 -78.5213 96 -78.2288 97 -78.2969 98 -78.2779 99 -77.8247 100 -78.3627 101 -77.8334 102 -78.0803 103 -77.8487 104 -78.5296 105 -78.7732 106 -78.4492 107 -78.8836 108 -78.5606 109 -78.8245 110 -78.6197 111 -78.7399 112 -78.3862 113 -78.4223 114 -78.2170 115 -78.9979 116 -78.7779 117 -79.1688 118 -79.1088 119 -78.5407 120 -78.6471 121 -78.9146 122 -78.6638 123 -78.1357 124 -78.6626 125 -78.0974 126 -78.4540 127 -78.3855 128 -78.5218 129 -78.1148 130 -78.2288 131 -78.3627 132 -77.8487 133 -78.7732 134 -78.4492 135 -78.8836 136 -78.7399 137 -78.9979 138 -79.1088 139 -78.6638 140 -78.6626 141 -42.6022 142 -42.1775 143 -41.8483 144 -42.1980 145 -41.8419 146 -42.0482 147 -41.4246 148 -41.5730 149 -42.3618 150 -42.3771 151 -41.7123 152 -41.8436 153 -41.8894 154 -41.9966 155 -41.7852 156 -41.2910 157 -42.6022 158 -42.0227 159 -42.3768 160 -42.1775 161 -42.0465 162 -42.3998 163 -41.5817 164 -42.1017 165 -42.8777 166 -42.0896 167 -42.0637 168 -41.8457 169 -41.6132 170 -42.2563 171 -41.8483 172 -42.5448 173 -42.1980 174 -42.1879 175 -41.4767 176 -43.0443 177 -42.1245 178 -40.9533 179 -41.8419 180 -42.0482 181 -41.4246 182 -41.8102 183 -41.5730 184 -42.3618 185 -42.3771 186 -42.3094 187 -41.7123 188 -41.8436 189 -41.8894 190 -42.2993 191 -41.9966 192 -41.7852 193 -41.2910 194 -42.4201 195 -42.0227 196 -42.3768 197 -42.5851 198 -42.0465 199 -42.3998 200 -42.7207 201 -41.5817 202 -42.1017 203 -42.8777 204 -42.1767 205 -42.0896 206 -42.0637 207 -41.8457 208 -41.9503 209 -41.6132 210 -42.2051 211 -42.2563 212 -42.2559 213 -42.5448 214 -42.1879 215 -41.4767 216 -43.0443 217 -42.1245 218 -40.9533 219 -41.8102 220 -42.3094 221 -42.2993 222 -42.4201 223 -42.5851 224 -42.7207 225 -42.1767 226 -41.9503 227 -42.2051 228 -42.2559 229 -39.1677 230 -38.5382 231 -38.7283 232 -38.6542 233 -38.7864 234 -39.1677 235 -39.0217 236 -38.5382 237 -38.7557 238 -38.7283 239 -38.6542 240 -38.7864 241 -38.7707 242 -39.0217 243 -38.7557 244 -38.7707 245 -96.5138 246 -96.3349 247 -96.9426 248 -96.6668 249 -96.7080 250 -96.5138 251 -97.3747 252 -96.3349 253 -97.2649 254 -96.9426 255 -96.6668 256 -96.7080 257 -96.1221 258 -97.3747 259 -97.2649 260 -96.1221 E-fermi : -3.3444 XC(G=0): -4.1968 alpha+bet : -3.4415 Fermi energy: -3.3444437074 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8735 2.00000 2 -31.8735 2.00000 3 -31.7412 2.00000 4 -31.7412 2.00000 5 -31.5153 2.00000 6 -31.5153 2.00000 7 -31.5018 2.00000 8 -31.5018 2.00000 9 -31.4905 2.00000 10 -31.4905 2.00000 11 -31.4568 2.00000 12 -31.4568 2.00000 13 -31.3751 2.00000 14 -31.3751 2.00000 15 -31.2593 2.00000 16 -31.2593 2.00000 17 -27.2615 2.00000 18 -27.2615 2.00000 19 -27.1838 2.00000 20 -27.1838 2.00000 21 -27.1476 2.00000 22 -27.1476 2.00000 23 -27.0365 2.00000 24 -27.0365 2.00000 25 -26.9289 2.00000 26 -26.9289 2.00000 27 -26.8549 2.00000 28 -26.8549 2.00000 29 -26.5154 2.00000 30 -26.5154 2.00000 31 -26.3619 2.00000 32 -26.3619 2.00000 33 -23.7988 2.00000 34 -23.7987 2.00000 35 -23.7866 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2.00000 86 -22.9048 2.00000 87 -22.9006 2.00000 88 -22.9000 2.00000 89 -22.8739 2.00000 90 -22.8739 2.00000 91 -22.8580 2.00000 92 -22.8578 2.00000 93 -22.7995 2.00000 94 -22.7994 2.00000 95 -22.7754 2.00000 96 -22.7754 2.00000 97 -22.7555 2.00000 98 -22.7549 2.00000 99 -22.7452 2.00000 100 -22.7443 2.00000 101 -22.7302 2.00000 102 -22.7300 2.00000 103 -22.7148 2.00000 104 -22.7142 2.00000 105 -22.6751 2.00000 106 -22.6750 2.00000 107 -22.6392 2.00000 108 -22.6392 2.00000 109 -22.6247 2.00000 110 -22.6247 2.00000 111 -22.5615 2.00000 112 -22.5615 2.00000 113 -22.4422 2.00000 114 -22.4422 2.00000 115 -22.2786 2.00000 116 -22.2786 2.00000 117 -22.2147 2.00000 118 -22.2146 2.00000 119 -22.2075 2.00000 120 -22.2075 2.00000 121 -22.1828 2.00000 122 -22.1828 2.00000 123 -22.0866 2.00000 124 -22.0866 2.00000 125 -17.0064 2.00000 126 -17.0064 2.00000 127 -16.8662 2.00000 128 -16.8662 2.00000 129 -16.6061 2.00000 130 -16.6060 2.00000 131 -16.3531 2.00000 132 -16.3531 2.00000 133 -16.2546 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11.24218 -0.008612 -0.003625 -0.009387 1.85770 5.46254 14.08288 -0.003431 0.000237 -0.005592 6.07807 13.18894 20.52374 0.000893 -0.000569 -0.003923 0.61547 14.95976 17.75870 -0.004840 -0.007285 -0.000560 6.63647 21.10539 11.84830 -0.001855 -0.000135 -0.000787 1.07348 4.16020 13.64082 0.003963 -0.001818 -0.006276 6.56242 14.68805 20.94850 0.000681 -0.005802 -0.000387 -0.18763 14.31044 16.54132 0.000149 0.001243 -0.000262 1.53736 20.47660 16.63120 0.006640 0.002617 0.003770 6.07118 4.91973 8.80374 -0.000181 0.002816 -0.003127 1.52999 18.27356 19.71594 -0.010755 -0.011533 -0.006597 4.78700 10.36084 18.23583 -0.007914 -0.012299 -0.008200 0.64617 21.01535 17.82992 -0.010287 -0.005168 -0.003569 7.48061 4.57661 8.25547 -0.008330 -0.002387 0.000399 0.33640 18.07602 20.67132 0.008942 -0.004090 -0.007276 6.26158 9.91996 18.48124 -0.008078 0.005055 0.003872 6.42361 23.42224 13.36988 0.002708 0.001209 -0.001719 0.09995 2.49356 11.26075 -0.012144 0.002053 0.002596 -0.49241 11.58658 15.36235 0.009415 -0.001523 -0.001874 4.90539 23.60724 13.57263 0.005691 0.005046 0.001280 0.92029 1.76989 12.44733 0.004994 -0.006481 -0.002175 0.65207 12.60892 15.02386 0.003816 -0.003576 0.002146 0.00418 21.21029 11.80139 0.001364 0.001706 -0.005775 7.77763 4.26101 13.81981 -0.000432 0.000228 0.001971 -0.42450 13.91042 21.19161 -0.003747 -0.002608 -0.001160 6.58373 14.57153 16.78602 -0.002017 0.007627 -0.005229 0.17665 21.05192 13.34383 -0.005279 0.003958 0.004372 7.39929 4.18675 12.29502 -0.003836 -0.001232 0.001206 -0.09722 15.31006 20.58087 -0.000649 -0.005177 0.006413 6.21417 13.05902 17.02529 0.004530 0.007279 0.000738 1.10179 20.93809 8.99746 0.000168 0.002231 -0.002479 5.07277 17.47579 16.89393 -0.002686 0.002460 -0.002577 1.66582 19.91009 7.94154 -0.002522 -0.000088 0.001546 3.62919 17.97252 17.29280 0.001689 0.006838 0.001252 6.83621 1.49211 13.81574 0.000456 0.000933 -0.011159 7.35856 0.00979 13.73125 -0.006708 0.006641 0.002357 6.12041 6.44517 18.43106 0.005466 -0.001780 0.000410 0.95008 8.77438 19.91860 0.009709 -0.005706 -0.004705 5.84743 8.01568 18.47963 0.009902 0.001645 -0.002797 1.30955 7.15703 19.88187 -0.003973 0.000870 0.000733 1.67003 2.22681 17.75870 -0.004840 -0.007285 -0.000560 0.86693 1.57748 16.54132 0.000149 0.001243 -0.000262 3.73244 23.09379 18.23583 -0.007914 -0.012299 -0.008200 5.20702 22.65291 18.48124 -0.008078 0.005055 0.003872 -1.54696 24.31953 15.36235 0.009415 -0.001523 -0.001874 -0.40249 25.34187 15.02386 0.003816 -0.003576 0.002146 7.63829 1.83857 16.78602 -0.002017 0.007627 -0.005229 7.26873 0.32607 17.02529 0.004530 0.007279 0.000738 6.12733 4.74284 16.89393 -0.002686 0.002460 -0.002577 4.68375 5.23957 17.29280 0.001689 0.006838 0.001252 8.86868 7.92704 9.18843 -0.001038 0.000297 -0.002267 4.73792 9.91450 10.30899 -0.002547 0.002636 -0.003020 5.80390 6.64641 14.10262 -0.001542 -0.000773 -0.000427 1.90893 19.00302 11.17853 -0.000570 -0.000957 0.003734 5.76217 2.54779 18.92663 -0.001040 -0.000413 -0.000405 7.81412 20.66000 9.18843 -0.001038 0.000297 -0.002267 -0.79979 17.44063 16.65632 0.000777 -0.004018 0.000473 3.68337 22.64745 10.30899 -0.002547 0.002636 -0.003020 2.80426 15.68280 15.33467 -0.001363 -0.001101 -0.001208 4.74934 19.37936 14.10262 -0.001542 -0.000773 -0.000427 2.96349 6.27006 11.17853 -0.000570 -0.000957 0.003734 4.70761 15.28075 18.92663 -0.001040 -0.000413 -0.000405 1.83491 12.68442 18.98528 -0.001339 -0.001642 -0.001558 0.25477 4.70768 16.65632 0.000777 -0.004018 0.000473 3.85882 2.94985 15.33467 -0.001363 -0.001101 -0.001208 0.78035 25.41738 18.98528 -0.001339 -0.001642 -0.001558 1.63035 9.71978 10.34560 -0.005246 0.002918 -0.003910 7.71502 10.27650 11.24889 -0.000024 -0.000981 -0.000135 3.07387 5.99203 15.63759 -0.001276 0.005254 0.005091 4.67384 19.65680 9.62617 -0.002338 0.004353 -0.002947 2.84595 3.62215 18.38110 0.009313 -0.005788 0.005880 0.57579 22.45273 10.34560 -0.005246 0.002918 -0.003910 5.97402 16.14975 15.52482 -0.002633 -0.001559 0.004106 6.66046 23.00945 11.24889 -0.000024 -0.000981 -0.000135 -0.15539 14.90852 14.53023 0.000488 -0.002365 0.003263 2.01931 18.72498 15.63759 -0.001276 0.005254 0.005091 5.72839 6.92385 9.62617 -0.002338 0.004353 -0.002947 1.79139 16.35511 18.38110 0.009313 -0.005788 0.005880 4.56661 12.04477 20.00507 0.003913 0.003033 0.005182 7.02858 3.41679 15.52482 -0.002633 -0.001559 0.004106 0.89917 2.17556 14.53023 0.000488 -0.002365 0.003263 3.51205 24.77773 20.00507 0.003913 0.003033 0.005182 ----------------------------------------------------------------------------------- total drift: -0.026788 -0.024842 0.007449 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8229012913 eV energy without entropy= -1371.8229012913 energy(sigma->0) = -1371.82290129 d Force = 0.1977349E-03[ 0.175E-03, 0.221E-03] d Energy = 0.2136841E-03-0.159E-04 d Force = 0.6991195E+01[ 0.699E+01, 0.699E+01] d Ewald = 0.6991196E+01-0.257E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.8049378E-03 (-0.1102407E-01) number of electron 1119.9999968 magnetization augmentation part 70.0658836 magnetization free energy = -0.135109219428E+04 energy without entropy= -0.135109219428E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2377904E-03 (-0.2741922E-03) number of electron 1119.9999968 magnetization augmentation part 70.0652297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0340 1.0340 free energy = -0.135109243207E+04 energy without entropy= -0.135109243207E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1552649E-04 (-0.7437928E-05) number of electron 1119.9999968 magnetization augmentation part 70.0655393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 1.0485 1.9534 free energy = -0.135109241654E+04 energy without entropy= -0.135109241654E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.2054498E-05 (-0.4635190E-05) number of electron 1119.9999968 magnetization augmentation part 70.0655393 magnetization free energy = -0.135109241449E+04 energy without entropy= -0.135109241449E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3469 2 -42.6935 3 -43.3469 4 -42.7146 5 -42.8528 6 -43.0061 7 -42.6822 8 -42.6935 9 -42.6125 10 -42.7146 11 -42.8528 12 -42.9546 13 -43.0061 14 -42.6822 15 -42.6125 16 -42.9546 17 -98.0279 18 -98.7503 19 -98.6910 20 -98.1568 21 -98.0279 22 -98.5115 23 -98.7591 24 -98.7503 25 -98.6910 26 -98.1568 27 -98.8753 28 -98.5115 29 -98.7591 30 -98.5064 31 -98.8753 32 -98.5064 33 -77.6376 34 -77.8315 35 -77.8534 36 -77.1774 37 -78.8513 38 -77.6376 39 -78.0663 40 -78.4240 41 -78.2386 42 -78.4291 43 -77.6825 44 -78.2799 45 -78.3347 46 -77.4938 47 -78.3594 48 -78.0056 49 -77.9887 50 -77.8315 51 -78.2589 52 -78.3371 53 -77.8534 54 -78.1789 55 -78.5199 56 -78.2966 57 -78.2771 58 -77.8252 59 -77.1774 60 -77.8295 61 -78.0775 62 -78.5296 63 -78.5606 64 -78.8237 65 -78.6189 66 -78.3860 67 -78.4221 68 -78.2164 69 -78.8513 70 -78.7778 71 -79.1685 72 -78.5407 73 -78.6463 74 -78.9147 75 -78.1354 76 -78.0663 77 -78.4240 78 -78.0970 79 -78.2386 80 -78.4291 81 -77.6825 82 -78.4540 83 -78.2799 84 -78.3347 85 -77.4938 86 -78.3848 87 -78.3594 88 -78.0056 89 -77.9887 90 -78.5213 91 -78.2589 92 -78.3371 93 -78.1164 94 -78.1789 95 -78.5199 96 -78.2280 97 -78.2966 98 -78.2771 99 -77.8252 100 -78.3617 101 -77.8295 102 -78.0775 103 -77.8487 104 -78.5296 105 -78.7730 106 -78.4483 107 -78.8833 108 -78.5606 109 -78.8237 110 -78.6189 111 -78.7388 112 -78.3860 113 -78.4221 114 -78.2164 115 -78.9997 116 -78.7778 117 -79.1685 118 -79.1085 119 -78.5407 120 -78.6463 121 -78.9147 122 -78.6642 123 -78.1354 124 -78.6620 125 -78.0970 126 -78.4540 127 -78.3848 128 -78.5213 129 -78.1164 130 -78.2280 131 -78.3617 132 -77.8487 133 -78.7730 134 -78.4483 135 -78.8833 136 -78.7388 137 -78.9997 138 -79.1085 139 -78.6642 140 -78.6620 141 -42.6012 142 -42.1755 143 -41.8470 144 -42.1989 145 -41.8443 146 -42.0467 147 -41.4224 148 -41.5727 149 -42.3629 150 -42.3737 151 -41.7125 152 -41.8488 153 -41.8887 154 -41.9953 155 -41.7807 156 -41.2890 157 -42.6012 158 -42.0233 159 -42.3814 160 -42.1755 161 -42.0449 162 -42.4002 163 -41.5818 164 -42.1025 165 -42.8805 166 -42.0899 167 -42.0617 168 -41.8452 169 -41.6140 170 -42.2557 171 -41.8470 172 -42.5453 173 -42.1989 174 -42.1876 175 -41.4760 176 -43.0449 177 -42.1231 178 -40.9511 179 -41.8443 180 -42.0467 181 -41.4224 182 -41.8048 183 -41.5727 184 -42.3629 185 -42.3737 186 -42.3075 187 -41.7125 188 -41.8488 189 -41.8887 190 -42.3021 191 -41.9953 192 -41.7807 193 -41.2890 194 -42.4220 195 -42.0233 196 -42.3814 197 -42.5853 198 -42.0449 199 -42.4002 200 -42.7218 201 -41.5818 202 -42.1025 203 -42.8805 204 -42.1790 205 -42.0899 206 -42.0617 207 -41.8452 208 -41.9518 209 -41.6140 210 -42.2035 211 -42.2557 212 -42.2566 213 -42.5453 214 -42.1876 215 -41.4760 216 -43.0449 217 -42.1231 218 -40.9511 219 -41.8048 220 -42.3075 221 -42.3021 222 -42.4220 223 -42.5853 224 -42.7218 225 -42.1790 226 -41.9518 227 -42.2035 228 -42.2566 229 -39.1673 230 -38.5380 231 -38.7274 232 -38.6529 233 -38.7872 234 -39.1673 235 -39.0211 236 -38.5380 237 -38.7557 238 -38.7274 239 -38.6529 240 -38.7872 241 -38.7711 242 -39.0211 243 -38.7557 244 -38.7711 245 -96.5134 246 -96.3342 247 -96.9417 248 -96.6645 249 -96.7085 250 -96.5134 251 -97.3741 252 -96.3342 253 -97.2638 254 -96.9417 255 -96.6645 256 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2.00000 139 -15.7745 2.00000 140 -15.7744 2.00000 141 -15.4323 2.00000 142 -15.4323 2.00000 143 -15.3104 2.00000 144 -15.3104 2.00000 145 -15.2777 2.00000 146 -15.2777 2.00000 147 -15.2720 2.00000 148 -15.2719 2.00000 149 -15.2372 2.00000 150 -15.2371 2.00000 151 -15.2083 2.00000 152 -15.2083 2.00000 153 -15.1024 2.00000 154 -15.1023 2.00000 155 -15.0827 2.00000 156 -15.0826 2.00000 157 -15.0317 2.00000 158 -15.0316 2.00000 159 -15.0257 2.00000 160 -15.0257 2.00000 161 -15.0246 2.00000 162 -15.0244 2.00000 163 -15.0056 2.00000 164 -15.0055 2.00000 165 -14.9965 2.00000 166 -14.9965 2.00000 167 -14.9850 2.00000 168 -14.9849 2.00000 169 -14.9785 2.00000 170 -14.9784 2.00000 171 -14.9528 2.00000 172 -14.9528 2.00000 173 -14.9370 2.00000 174 -14.9369 2.00000 175 -14.9089 2.00000 176 -14.9088 2.00000 177 -14.8928 2.00000 178 -14.8928 2.00000 179 -14.8889 2.00000 180 -14.8888 2.00000 181 -14.8609 2.00000 182 -14.8609 2.00000 183 -14.7928 2.00000 184 -14.7928 2.00000 185 -14.7604 2.00000 186 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12.44706 0.004712 -0.005891 -0.001036 0.65235 12.60877 15.02426 0.005032 0.001331 0.001968 0.00404 21.21040 11.80135 0.001821 0.002540 -0.006095 7.77777 4.26125 13.81984 -0.001689 -0.002025 0.005672 -0.42454 13.91031 21.19145 -0.008378 -0.008770 0.007583 6.58380 14.57144 16.78604 -0.001924 0.014513 -0.009367 0.17605 21.05216 13.34387 -0.004071 0.005184 0.006210 7.39927 4.18673 12.29505 -0.002186 0.000299 0.003965 -0.09703 15.30980 20.58125 -0.000418 -0.007452 0.003952 6.21431 13.05933 17.02534 0.003147 0.003199 0.000297 1.10138 20.93809 8.99692 0.000925 0.004078 -0.001776 5.07267 17.47576 16.89388 -0.006131 0.004176 -0.000032 1.66505 19.90987 7.94095 -0.004307 0.000529 0.003844 3.62912 17.97291 17.29310 -0.002714 0.006752 -0.002078 6.83623 1.49245 13.81502 0.001234 0.002215 -0.009632 7.35838 0.00989 13.73157 -0.006359 0.007230 0.002648 6.12069 6.44523 18.43094 0.006101 -0.001938 0.000852 0.95049 8.77400 19.91907 0.010103 -0.004027 -0.003126 5.84817 8.01582 18.47916 0.011906 -0.000769 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22.64761 10.30863 -0.002694 0.001767 -0.001727 2.80440 15.68279 15.33487 -0.001964 -0.000457 -0.001517 4.74918 19.37937 14.10284 -0.001642 -0.000710 -0.001226 2.96339 6.27020 11.17820 0.000068 -0.000436 0.003986 4.70785 15.28075 18.92686 -0.001533 -0.000506 -0.001221 1.83498 12.68438 18.98583 -0.001071 -0.001548 -0.002755 0.25476 4.70732 16.65629 0.000617 -0.003478 0.001059 3.85896 2.94984 15.33487 -0.001964 -0.000457 -0.001517 0.78042 25.41734 18.98583 -0.001071 -0.001548 -0.002755 1.63018 9.71991 10.34534 -0.004531 0.002914 -0.003191 7.71481 10.27638 11.24872 0.000630 -0.000606 -0.000142 3.07376 5.99212 15.63802 -0.002515 0.004994 0.004807 4.67365 19.65688 9.62579 -0.002507 0.006075 -0.003482 2.84620 3.62204 18.38149 0.008260 -0.007284 0.005359 0.57562 22.45286 10.34534 -0.004531 0.002914 -0.003191 5.97388 16.14977 15.52478 -0.002288 -0.001314 0.004410 6.66025 23.00933 11.24872 0.000630 -0.000606 -0.000142 -0.15543 14.90848 14.53007 0.001077 -0.002782 0.003624 2.01920 18.72508 15.63802 -0.002515 0.004994 0.004807 5.72821 6.92392 9.62579 -0.002507 0.006075 -0.003482 1.79164 16.35499 18.38149 0.008260 -0.007284 0.005359 4.56680 12.04489 20.00533 0.004089 0.002699 0.005220 7.02844 3.41682 15.52478 -0.002288 -0.001314 0.004410 0.89913 2.17553 14.53007 0.001077 -0.002782 0.003624 3.51224 24.77784 20.00533 0.004089 0.002699 0.005220 ----------------------------------------------------------------------------------- total drift: -0.041630 -0.039270 0.008831 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8230820504 eV energy without entropy= -1371.8230820504 energy(sigma->0) = -1371.82308205 d Force = 0.1544163E-03[-0.409E-04, 0.350E-03] d Energy = 0.1807591E-03-0.263E-04 d Force = 0.1398284E+02[ 0.140E+02, 0.140E+02] d Ewald = 0.1398285E+02-0.105E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.9490743E-03 (-0.7733935E-02) number of electron 1119.9999968 magnetization augmentation part 70.0663146 magnetization free energy = -0.135109336562E+04 energy without entropy= -0.135109336562E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1655806E-03 (-0.1874921E-03) number of electron 1119.9999968 magnetization augmentation part 70.0660854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9014 0.9014 free energy = -0.135109353120E+04 energy without entropy= -0.135109353120E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.6877395E-05 (-0.4149513E-05) number of electron 1119.9999968 magnetization augmentation part 70.0660854 magnetization free energy = -0.135109352432E+04 energy without entropy= -0.135109352432E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3468 2 -42.6932 3 -43.3468 4 -42.7148 5 -42.8531 6 -43.0061 7 -42.6822 8 -42.6932 9 -42.6126 10 -42.7148 11 -42.8531 12 -42.9547 13 -43.0061 14 -42.6822 15 -42.6126 16 -42.9547 17 -98.0280 18 -98.7496 19 -98.6910 20 -98.1574 21 -98.0280 22 -98.5114 23 -98.7590 24 -98.7496 25 -98.6910 26 -98.1574 27 -98.8750 28 -98.5114 29 -98.7590 30 -98.5063 31 -98.8750 32 -98.5063 33 -77.6385 34 -77.8309 35 -77.8565 36 -77.1735 37 -78.8498 38 -77.6385 39 -78.0663 40 -78.4250 41 -78.2393 42 -78.4296 43 -77.6842 44 -78.2772 45 -78.3341 46 -77.4918 47 -78.3592 48 -78.0050 49 -77.9887 50 -77.8309 51 -78.2591 52 -78.3369 53 -77.8565 54 -78.1768 55 -78.5180 56 -78.2973 57 -78.2760 58 -77.8248 59 -77.1735 60 -77.8288 61 -78.0781 62 -78.5296 63 -78.5597 64 -78.8239 65 -78.6178 66 -78.3867 67 -78.4228 68 -78.2162 69 -78.8498 70 -78.7772 71 -79.1691 72 -78.5402 73 -78.6461 74 -78.9160 75 -78.1360 76 -78.0663 77 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233 -38.7871 234 -39.1672 235 -39.0211 236 -38.5377 237 -38.7557 238 -38.7271 239 -38.6525 240 -38.7871 241 -38.7712 242 -39.0211 243 -38.7557 244 -38.7712 245 -96.5130 246 -96.3338 247 -96.9410 248 -96.6643 249 -96.7088 250 -96.5130 251 -97.3740 252 -96.3338 253 -97.2633 254 -96.9410 255 -96.6643 256 -96.7088 257 -96.1224 258 -97.3740 259 -97.2633 260 -96.1224 E-fermi : -3.3437 XC(G=0): -4.1984 alpha+bet : -3.4415 Fermi energy: -3.3437088894 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8729 2.00000 2 -31.8729 2.00000 3 -31.7406 2.00000 4 -31.7406 2.00000 5 -31.5160 2.00000 6 -31.5160 2.00000 7 -31.5024 2.00000 8 -31.5024 2.00000 9 -31.4904 2.00000 10 -31.4904 2.00000 11 -31.4556 2.00000 12 -31.4556 2.00000 13 -31.3734 2.00000 14 -31.3734 2.00000 15 -31.2589 2.00000 16 -31.2589 2.00000 17 -27.2606 2.00000 18 -27.2606 2.00000 19 -27.1829 2.00000 20 -27.1828 2.00000 21 -27.1447 2.00000 22 -27.1447 2.00000 23 -27.0379 2.00000 24 -27.0379 2.00000 25 -26.9302 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14.10301 -0.001166 -0.000446 -0.001515 1.90876 19.00327 11.17796 -0.000157 0.000070 0.004129 5.76259 2.54779 18.92704 -0.001859 -0.000888 -0.001959 7.81390 20.66042 9.18789 -0.001137 -0.001345 -0.001317 -0.79980 17.43996 16.65628 0.000640 -0.003346 0.001397 3.68314 22.64774 10.30833 -0.002935 0.001510 -0.001203 2.80449 15.68278 15.33501 -0.002451 -0.000233 -0.001538 4.74903 19.37937 14.10301 -0.001166 -0.000446 -0.001515 2.96332 6.27031 11.17796 -0.000157 0.000070 0.004129 4.70804 15.28074 18.92704 -0.001859 -0.000888 -0.001959 1.83504 12.68434 18.98625 -0.000646 -0.001469 -0.003665 0.25476 4.70701 16.65628 0.000640 -0.003346 0.001397 3.85905 2.94983 15.33501 -0.002451 -0.000233 -0.001538 0.78048 25.41730 18.98625 -0.000646 -0.001469 -0.003665 1.63001 9.72003 10.34510 -0.004449 0.002534 -0.003467 7.71464 10.27628 11.24858 0.000650 -0.001103 -0.000151 3.07365 5.99223 15.63839 -0.003319 0.005059 0.004594 4.67349 19.65698 9.62546 -0.002664 0.006455 -0.003511 2.84645 3.62190 18.38185 0.008687 -0.007429 0.005867 0.57545 22.45298 10.34510 -0.004449 0.002534 -0.003467 5.97376 16.14978 15.52478 -0.001896 -0.001163 0.004474 6.66008 23.00924 11.24858 0.000650 -0.001103 -0.000151 -0.15546 14.90844 14.52997 0.001011 -0.002667 0.003140 2.01910 18.72519 15.63839 -0.003319 0.005059 0.004594 5.72805 6.92403 9.62546 -0.002664 0.006455 -0.003511 1.79189 16.35486 18.38185 0.008687 -0.007429 0.005867 4.56698 12.04500 20.00558 0.004190 0.002638 0.005122 7.02831 3.41683 15.52478 -0.001896 -0.001163 0.004474 0.89910 2.17548 14.52997 0.001011 -0.002667 0.003140 3.51242 24.77795 20.00558 0.004190 0.002638 0.005122 ----------------------------------------------------------------------------------- total drift: -0.037357 -0.035149 0.009681 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8236022784 eV energy without entropy= -1371.8236022784 energy(sigma->0) = -1371.82360228 d Force = 0.4936516E-03[ 0.465E-03, 0.523E-03] d Energy = 0.5202280E-03-0.266E-04 d Force = 0.1335352E+02[ 0.134E+02, 0.134E+02] d Ewald = 0.1335352E+02-0.926E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000520 1 .order -0.000494 -0.000523 -0.000465 (g-gl).g = 0.477E-02 g.g = 0.422E-02 gl.gl = 0.303E-02 g(Force) = 0.422E-02 g(Stress)= 0.000E+00 ortho =-0.160E-03 gamma = 1.57344 trial = 0.13164 opt step = 0.52658 (harmonic = 1.18819) maximal distance =0.00353559 next E = -1371.825440 (d E = -0.00236) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1484490E-02 (-0.6897812E-01) number of electron 1119.9999968 magnetization augmentation part 70.0681224 magnetization free energy = -0.135109501569E+04 energy without entropy= -0.135109501569E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1418829E-02 (-0.1607521E-02) number of electron 1119.9999968 magnetization augmentation part 70.0677295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9148 0.9148 free energy = -0.135109643452E+04 energy without entropy= -0.135109643452E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6268347E-04 (-0.3875047E-04) number of electron 1119.9999968 magnetization augmentation part 70.0679093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 1.0671 1.6596 free energy = -0.135109637183E+04 energy without entropy= -0.135109637183E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1260379E-04 (-0.2644120E-04) number of electron 1119.9999968 magnetization augmentation part 70.0680586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3187 2.0516 0.9523 0.9523 free energy = -0.135109635923E+04 energy without entropy= -0.135109635923E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.4090543E-07 (-0.4347159E-05) number of electron 1119.9999968 magnetization augmentation part 70.0680586 magnetization free energy = -0.135109635927E+04 energy without entropy= -0.135109635927E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3473 2 -42.6925 3 -43.3473 4 -42.7166 5 -42.8563 6 -43.0070 7 -42.6825 8 -42.6925 9 -42.6133 10 -42.7166 11 -42.8563 12 -42.9554 13 -43.0070 14 -42.6825 15 -42.6133 16 -42.9554 17 -98.0272 18 -98.7507 19 -98.6899 20 -98.1553 21 -98.0272 22 -98.5090 23 -98.7602 24 -98.7507 25 -98.6899 26 -98.1553 27 -98.8742 28 -98.5090 29 -98.7602 30 -98.5058 31 -98.8742 32 -98.5058 33 -77.6398 34 -77.8318 35 -77.8599 36 -77.1651 37 -78.8482 38 -77.6398 39 -78.0665 40 -78.4272 41 -78.2401 42 -78.4319 43 -77.6836 44 -78.2764 45 -78.3333 46 -77.4858 47 -78.3602 48 -78.0031 49 -77.9907 50 -77.8318 51 -78.2570 52 -78.3379 53 -77.8599 54 -78.1751 55 -78.5191 56 -78.2978 57 -78.2750 58 -77.8258 59 -77.1651 60 -77.8270 61 -78.0781 62 -78.5296 63 -78.5590 64 -78.8248 65 -78.6134 66 -78.3882 67 -78.4250 68 -78.2164 69 -78.8482 70 -78.7761 71 -79.1689 72 -78.5403 73 -78.6465 74 -78.9177 75 -78.1361 76 -78.0665 77 -78.4272 78 -78.0977 79 -78.2401 80 -78.4319 81 -77.6836 82 -78.4529 83 -78.2764 84 -78.3333 85 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-41.5820 164 -42.1022 165 -42.8829 166 -42.0878 167 -42.0618 168 -41.8504 169 -41.6137 170 -42.2574 171 -41.8457 172 -42.5487 173 -42.1967 174 -42.1893 175 -41.4754 176 -43.0507 177 -42.1257 178 -40.9495 179 -41.8413 180 -42.0503 181 -41.4147 182 -41.8032 183 -41.5723 184 -42.3621 185 -42.3696 186 -42.3055 187 -41.7119 188 -41.8521 189 -41.8845 190 -42.3117 191 -41.9960 192 -41.7848 193 -41.2936 194 -42.4273 195 -42.0224 196 -42.3807 197 -42.5908 198 -42.0431 199 -42.4011 200 -42.7260 201 -41.5820 202 -42.1022 203 -42.8829 204 -42.1807 205 -42.0878 206 -42.0618 207 -41.8504 208 -41.9606 209 -41.6137 210 -42.2013 211 -42.2574 212 -42.2588 213 -42.5487 214 -42.1893 215 -41.4754 216 -43.0507 217 -42.1257 218 -40.9495 219 -41.8032 220 -42.3055 221 -42.3117 222 -42.4273 223 -42.5908 224 -42.7260 225 -42.1807 226 -41.9606 227 -42.2013 228 -42.2588 229 -39.1665 230 -38.5363 231 -38.7272 232 -38.6523 233 -38.7857 234 -39.1665 235 -39.0230 236 -38.5363 237 -38.7562 238 -38.7272 239 -38.6523 240 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2.00000 224 -11.2152 2.00000 225 -11.1909 2.00000 226 -11.1831 2.00000 227 -11.1711 2.00000 228 -11.1692 2.00000 229 -11.1184 2.00000 230 -11.1184 2.00000 231 -11.0454 2.00000 232 -11.0453 2.00000 233 -10.9942 2.00000 234 -10.9940 2.00000 235 -10.9640 2.00000 236 -10.9532 2.00000 237 -10.9461 2.00000 238 -10.9353 2.00000 239 -10.9132 2.00000 240 -10.9109 2.00000 241 -10.8876 2.00000 242 -10.8815 2.00000 243 -10.8524 2.00000 244 -10.8515 2.00000 245 -10.8160 2.00000 246 -10.8083 2.00000 247 -10.7730 2.00000 248 -10.7690 2.00000 249 -10.7377 2.00000 250 -10.7313 2.00000 251 -10.7209 2.00000 252 -10.7200 2.00000 253 -10.7006 2.00000 254 -10.6639 2.00000 255 -10.5698 2.00000 256 -10.5525 2.00000 257 -10.5103 2.00000 258 -10.5098 2.00000 259 -10.4830 2.00000 260 -10.4728 2.00000 261 -10.4560 2.00000 262 -10.3647 2.00000 263 -10.3556 2.00000 264 -10.3553 2.00000 265 -10.3064 2.00000 266 -10.2940 2.00000 267 -10.2856 2.00000 268 -10.2699 2.00000 269 -10.2698 2.00000 270 -10.2237 2.00000 271 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energy: 2577054 Edisp (eV): -20.72831 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311626.15173314813.92721************ 986.04823 1905.00786 896.54027 Hartree330530.82117332641.85317************ 769.03530 1483.77235 638.45096 E(xc) -5019.13722 -5013.70919 -5019.80858 1.36069 1.89197 1.24225 Local ************************631611.71880 -1687.73289 -3311.54622 -1521.20420 n-local -1367.84253 -1362.52025 -1378.26758 -1.00816 8.64504 -1.21418 augment 324.48244 314.52340 325.54042 -3.69593 -3.99517 -0.02315 Kinetic 20556.67709 20347.15402 20548.46663 -57.61763 -85.37960 -13.92756 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.74899 -22.96957 -20.82442 0.61137 1.00240 0.69684 ------------------------------------------------------------------------------------- Total -2.51222 -14.33888 -4.79445 7.00099 -0.60138 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-0.001555 7.81360 20.66099 9.18714 -0.001989 -0.003420 -0.000986 -0.79980 17.43902 16.65622 0.000641 -0.003048 0.002272 3.68280 22.64815 10.30742 -0.003321 0.002455 -0.001041 2.80478 15.68276 15.33545 -0.003413 0.000639 -0.001490 4.74860 19.37937 14.10351 0.000071 -0.000187 -0.001479 2.96310 6.27064 11.17725 -0.001062 0.001602 0.003529 4.70860 15.28073 18.92757 -0.001813 -0.001786 -0.001555 1.83520 12.68422 18.98752 0.000308 -0.000607 -0.005071 0.25476 4.70606 16.65622 0.000641 -0.003048 0.002272 3.85934 2.94980 15.33545 -0.003413 0.000639 -0.001490 0.78064 25.41717 18.98752 0.000308 -0.000607 -0.005071 1.62950 9.72039 10.34441 -0.003524 0.001348 -0.002897 7.71413 10.27598 11.24816 0.000630 -0.000773 -0.000844 3.07334 5.99256 15.63952 -0.005288 0.005020 0.004311 4.67300 19.65728 9.62449 -0.002331 0.006446 -0.004175 2.84721 3.62149 18.38293 0.006274 -0.007524 0.005505 0.57494 22.45335 10.34441 -0.003524 0.001348 -0.002897 5.97337 16.14981 15.52476 -0.000535 -0.000360 0.004856 6.65957 23.00894 11.24816 0.000630 -0.000773 -0.000844 -0.15554 14.90830 14.52966 0.000645 -0.002210 0.002472 2.01878 18.72552 15.63952 -0.005288 0.005020 0.004311 5.72756 6.92433 9.62449 -0.002331 0.006446 -0.004175 1.79265 16.35444 18.38293 0.006274 -0.007524 0.005505 4.56753 12.04533 20.00633 0.003031 0.000655 0.003984 7.02793 3.41686 15.52476 -0.000535 -0.000360 0.004856 0.89902 2.17535 14.52966 0.000645 -0.002210 0.002472 3.51297 24.77829 20.00633 0.003031 0.000655 0.003984 ----------------------------------------------------------------------------------- total drift: -0.030812 -0.018923 -0.002635 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8246661471 eV energy without entropy= -1371.8246661471 energy(sigma->0) = -1371.82466615 d Force = 0.1054945E-02[ 0.716E-03, 0.139E-02] d Energy = 0.1063869E-02-0.892E-05 d Force = 0.4006992E+02[ 0.401E+02, 0.401E+02] d Ewald = 0.4006992E+02-0.345E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2051806E-02 (-0.2770354E+00) number of electron 1119.9999968 magnetization augmentation part 70.0718313 magnetization free energy = -0.135109430742E+04 energy without entropy= -0.135109430742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5891447E-02 (-0.6583311E-02) number of electron 1119.9999968 magnetization augmentation part 70.0711257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9004 0.9004 free energy = -0.135110019887E+04 energy without entropy= -0.135110019887E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2717450E-03 (-0.1495997E-03) number of electron 1119.9999968 magnetization augmentation part 70.0713400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 1.0606 1.6632 free energy = -0.135109992713E+04 energy without entropy= -0.135109992713E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6747874E-04 (-0.1119935E-03) number of electron 1119.9999968 magnetization augmentation part 70.0716113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2989 1.9916 0.9526 0.9526 free energy = -0.135109985965E+04 energy without entropy= -0.135109985965E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.6064496E-05 (-0.1919796E-04) number of electron 1119.9999968 magnetization augmentation part 70.0715743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 2.4916 1.0391 1.0391 0.8192 free energy = -0.135109985358E+04 energy without entropy= -0.135109985358E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.5914073E-05 (-0.5230421E-05) number of electron 1119.9999968 magnetization augmentation part 70.0715743 magnetization free energy = -0.135109985950E+04 energy without entropy= -0.135109985950E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3489 2 -42.6914 3 -43.3489 4 -42.7203 5 -42.8628 6 -43.0094 7 -42.6829 8 -42.6914 9 -42.6146 10 -42.7203 11 -42.8628 12 -42.9569 13 -43.0094 14 -42.6829 15 -42.6146 16 -42.9569 17 -98.0256 18 -98.7522 19 -98.6887 20 -98.1524 21 -98.0256 22 -98.5051 23 -98.7627 24 -98.7522 25 -98.6887 26 -98.1524 27 -98.8730 28 -98.5051 29 -98.7627 30 -98.5049 31 -98.8730 32 -98.5049 33 -77.6429 34 -77.8324 35 -77.8689 36 -77.1481 37 -78.8437 38 -77.6429 39 -78.0667 40 -78.4335 41 -78.2427 42 -78.4373 43 -77.6848 44 -78.2713 45 -78.3322 46 -77.4737 47 -78.3625 48 -77.9998 49 -77.9946 50 -77.8324 51 -78.2542 52 -78.3399 53 -77.8689 54 -78.1696 55 -78.5182 56 -78.3004 57 -78.2724 58 -77.8265 59 -77.1481 60 -77.8235 61 -78.0796 62 -78.5298 63 -78.5565 64 -78.8273 65 -78.6044 66 -78.3927 67 -78.4305 68 -78.2170 69 -78.8437 70 -78.7737 71 -79.1706 72 -78.5397 73 -78.6474 74 -78.9224 75 -78.1374 76 -78.0667 77 -78.4335 78 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-41.3006 157 -42.6003 158 -42.0208 159 -42.3807 160 -42.1650 161 -42.0403 162 -42.4033 163 -41.5822 164 -42.1025 165 -42.8867 166 -42.0849 167 -42.0630 168 -41.8582 169 -41.6135 170 -42.2600 171 -41.8439 172 -42.5538 173 -42.1935 174 -42.1919 175 -41.4750 176 -43.0604 177 -42.1302 178 -40.9480 179 -41.8371 180 -42.0567 181 -41.4022 182 -41.8010 183 -41.5718 184 -42.3618 185 -42.3622 186 -42.3028 187 -41.7121 188 -41.8581 189 -41.8786 190 -42.3262 191 -41.9979 192 -41.7921 193 -41.3006 194 -42.4354 195 -42.0208 196 -42.3807 197 -42.5997 198 -42.0403 199 -42.4033 200 -42.7326 201 -41.5822 202 -42.1025 203 -42.8867 204 -42.1836 205 -42.0849 206 -42.0630 207 -41.8582 208 -41.9740 209 -41.6135 210 -42.1984 211 -42.2600 212 -42.2623 213 -42.5538 214 -42.1919 215 -41.4750 216 -43.0604 217 -42.1302 218 -40.9480 219 -41.8010 220 -42.3028 221 -42.3262 222 -42.4354 223 -42.5997 224 -42.7326 225 -42.1836 226 -41.9740 227 -42.1984 228 -42.2623 229 -39.1654 230 -38.5332 231 -38.7277 232 -38.6523 233 -38.7826 234 -39.1654 235 -39.0268 236 -38.5332 237 -38.7573 238 -38.7277 239 -38.6523 240 -38.7826 241 -38.7739 242 -39.0268 243 -38.7573 244 -38.7739 245 -96.5098 246 -96.3301 247 -96.9397 248 -96.6623 249 -96.7109 250 -96.5098 251 -97.3765 252 -96.3301 253 -97.2615 254 -96.9397 255 -96.6623 256 -96.7109 257 -96.1204 258 -97.3765 259 -97.2615 260 -96.1204 E-fermi : -3.3421 XC(G=0): -4.2071 alpha+bet : -3.4415 Fermi energy: -3.3421022804 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8711 2.00000 2 -31.8711 2.00000 3 -31.7462 2.00000 4 -31.7462 2.00000 5 -31.5130 2.00000 6 -31.5130 2.00000 7 -31.5034 2.00000 8 -31.5034 2.00000 9 -31.4918 2.00000 10 -31.4918 2.00000 11 -31.4562 2.00000 12 -31.4562 2.00000 13 -31.3732 2.00000 14 -31.3732 2.00000 15 -31.2542 2.00000 16 -31.2542 2.00000 17 -27.2584 2.00000 18 -27.2584 2.00000 19 -27.1848 2.00000 20 -27.1848 2.00000 21 -27.1393 2.00000 22 -27.1393 2.00000 23 -27.0435 2.00000 24 -27.0435 2.00000 25 -26.9328 2.00000 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2.00000 125 -17.0080 2.00000 126 -17.0080 2.00000 127 -16.8617 2.00000 128 -16.8617 2.00000 129 -16.6016 2.00000 130 -16.6015 2.00000 131 -16.3558 2.00000 132 -16.3558 2.00000 133 -16.2498 2.00000 134 -16.2497 2.00000 135 -16.1755 2.00000 136 -16.1755 2.00000 137 -15.9347 2.00000 138 -15.9347 2.00000 139 -15.7731 2.00000 140 -15.7731 2.00000 141 -15.4303 2.00000 142 -15.4302 2.00000 143 -15.3082 2.00000 144 -15.3082 2.00000 145 -15.2771 2.00000 146 -15.2769 2.00000 147 -15.2754 2.00000 148 -15.2753 2.00000 149 -15.2427 2.00000 150 -15.2427 2.00000 151 -15.2134 2.00000 152 -15.2133 2.00000 153 -15.1014 2.00000 154 -15.1013 2.00000 155 -15.0806 2.00000 156 -15.0806 2.00000 157 -15.0324 2.00000 158 -15.0324 2.00000 159 -15.0257 2.00000 160 -15.0256 2.00000 161 -15.0255 2.00000 162 -15.0252 2.00000 163 -15.0058 2.00000 164 -15.0057 2.00000 165 -14.9969 2.00000 166 -14.9968 2.00000 167 -14.9851 2.00000 168 -14.9850 2.00000 169 -14.9787 2.00000 170 -14.9787 2.00000 171 -14.9502 2.00000 172 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2.00000 220 -11.3574 2.00000 221 -11.2743 2.00000 222 -11.2718 2.00000 223 -11.2183 2.00000 224 -11.2151 2.00000 225 -11.1915 2.00000 226 -11.1847 2.00000 227 -11.1712 2.00000 228 -11.1695 2.00000 229 -11.1216 2.00000 230 -11.1212 2.00000 231 -11.0480 2.00000 232 -11.0479 2.00000 233 -10.9956 2.00000 234 -10.9954 2.00000 235 -10.9646 2.00000 236 -10.9530 2.00000 237 -10.9477 2.00000 238 -10.9361 2.00000 239 -10.9154 2.00000 240 -10.9135 2.00000 241 -10.8878 2.00000 242 -10.8823 2.00000 243 -10.8516 2.00000 244 -10.8505 2.00000 245 -10.8133 2.00000 246 -10.8064 2.00000 247 -10.7727 2.00000 248 -10.7698 2.00000 249 -10.7398 2.00000 250 -10.7342 2.00000 251 -10.7224 2.00000 252 -10.7222 2.00000 253 -10.7005 2.00000 254 -10.6637 2.00000 255 -10.5698 2.00000 256 -10.5514 2.00000 257 -10.5093 2.00000 258 -10.5087 2.00000 259 -10.4820 2.00000 260 -10.4725 2.00000 261 -10.4558 2.00000 262 -10.3645 2.00000 263 -10.3555 2.00000 264 -10.3542 2.00000 265 -10.3053 2.00000 266 -10.2943 2.00000 267 -10.2858 2.00000 268 -10.2715 2.00000 269 -10.2714 2.00000 270 -10.2243 2.00000 271 -10.1470 2.00000 272 -10.1429 2.00000 273 -10.0759 2.00000 274 -10.0734 2.00000 275 -9.9861 2.00000 276 -9.9813 2.00000 277 -9.9363 2.00000 278 -9.9362 2.00000 279 -9.9331 2.00000 280 -9.9184 2.00000 281 -9.8970 2.00000 282 -9.8869 2.00000 283 -9.8513 2.00000 284 -9.8497 2.00000 285 -9.7621 2.00000 286 -9.7607 2.00000 287 -9.7483 2.00000 288 -9.7435 2.00000 289 -9.6395 2.00000 290 -9.6375 2.00000 291 -9.5317 2.00000 292 -9.5296 2.00000 293 -9.2335 2.00000 294 -9.2334 2.00000 295 -9.0559 2.00000 296 -9.0471 2.00000 297 -8.9554 2.00000 298 -8.9275 2.00000 299 -8.8665 2.00000 300 -8.8649 2.00000 301 -8.8587 2.00000 302 -8.8294 2.00000 303 -8.7191 2.00000 304 -8.7187 2.00000 305 -8.6531 2.00000 306 -8.6420 2.00000 307 -8.6365 2.00000 308 -8.6273 2.00000 309 -8.5518 2.00000 310 -8.5355 2.00000 311 -8.5304 2.00000 312 -8.5120 2.00000 313 -8.5046 2.00000 314 -8.4972 2.00000 315 -8.4532 2.00000 316 -8.4445 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2577050 Edisp (eV): -20.72475 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311547.18077314727.09326************ 984.29188 1902.05780 897.75289 Hartree330450.54411332556.05012************ 767.26933 1482.40427 638.70410 E(xc) -5019.17008 -5013.75173 -5019.84580 1.35856 1.89313 1.23333 Local ************************631440.19031 -1684.04895 -3307.32874 -1522.53713 n-local -1367.89831 -1362.61239 -1378.36719 -1.03316 8.53533 -1.14538 augment 324.51638 314.53717 325.57766 -3.70129 -3.99355 -0.02728 Kinetic 20556.95351 20347.22998 20548.70565 -57.63513 -85.28089 -14.06256 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.74495 -22.97312 -20.83388 0.60769 1.00715 0.70146 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0.004094 0.57392 22.45408 10.34301 -0.001538 -0.000856 -0.000751 5.97260 16.14988 15.52473 0.001567 0.001551 0.004058 6.65854 23.00834 11.24732 0.001629 0.000686 -0.000783 -0.15571 14.90803 14.52904 0.001307 -0.000897 0.001948 2.01815 18.72618 15.64177 -0.007572 0.006358 0.004269 5.72657 6.92493 9.62253 -0.002250 0.006175 -0.005396 1.79418 16.35362 18.38507 0.002106 -0.007930 0.004094 4.56863 12.04600 20.00782 0.002344 -0.002669 0.003099 7.02716 3.41692 15.52473 0.001567 0.001551 0.004058 0.89885 2.17507 14.52904 0.001307 -0.000897 0.001948 3.51407 24.77895 20.00782 0.002344 -0.002669 0.003099 ----------------------------------------------------------------------------------- total drift: -0.038922 -0.021228 -0.016459 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8246141032 eV energy without entropy= -1371.8246141032 energy(sigma->0) = -1371.82461410 d Force =-0.1350488E-03[-0.170E-02, 0.143E-02] d Energy =-0.5204389E-04-0.830E-04 d Force = 0.8018203E+02[ 0.802E+02, 0.802E+02] d Ewald = 0.8018203E+02-0.246E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3138218E-02 (-0.8154533E-01) number of electron 1119.9999968 magnetization augmentation part 70.0696114 magnetization free energy = -0.135109671536E+04 energy without entropy= -0.135109671536E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1708828E-02 (-0.1916870E-02) number of electron 1119.9999968 magnetization augmentation part 70.0701657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8875 0.8875 free energy = -0.135109842419E+04 energy without entropy= -0.135109842419E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8253340E-04 (-0.4349723E-04) number of electron 1119.9999968 magnetization augmentation part 70.0697764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 1.0853 1.5943 free energy = -0.135109834166E+04 energy without entropy= -0.135109834166E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1445018E-04 (-0.3241249E-04) number of electron 1119.9999968 magnetization augmentation part 70.0694945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3003 1.9781 0.9614 0.9614 free energy = -0.135109832721E+04 energy without entropy= -0.135109832721E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1433582E-05 (-0.5283514E-05) number of electron 1119.9999968 magnetization augmentation part 70.0694945 magnetization free energy = -0.135109832864E+04 energy without entropy= -0.135109832864E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3482 2 -42.6920 3 -43.3482 4 -42.7189 5 -42.8601 6 -43.0086 7 -42.6825 8 -42.6920 9 -42.6134 10 -42.7189 11 -42.8601 12 -42.9563 13 -43.0086 14 -42.6825 15 -42.6134 16 -42.9563 17 -98.0261 18 -98.7513 19 -98.6900 20 -98.1541 21 -98.0261 22 -98.5074 23 -98.7617 24 -98.7513 25 -98.6900 26 -98.1541 27 -98.8741 28 -98.5074 29 -98.7617 30 -98.5055 31 -98.8741 32 -98.5055 33 -77.6410 34 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0.005482 0.004258 -0.38704 6.25501 12.68645 0.002987 0.004561 -0.009513 2.39847 2.39809 10.28811 -0.008744 0.005482 0.004258 1.52171 10.09066 15.97392 -0.002666 0.005634 -0.002003 5.86908 15.36569 9.76626 0.003006 -0.017708 0.011346 8.42668 7.56386 18.82642 -0.000014 -0.002649 -0.006417 3.74070 12.77056 12.80634 0.004501 -0.000277 -0.000407 -1.44159 18.98796 12.68645 0.002987 0.004561 -0.009513 8.09042 13.97338 18.89238 0.003543 -0.000329 0.002410 0.46715 22.82362 15.97392 -0.002666 0.005634 -0.002003 6.92364 2.63274 9.76626 0.003006 -0.017708 0.011346 6.21029 10.21379 15.93299 0.006344 -0.006953 -0.014217 7.37213 20.29681 18.82642 -0.000014 -0.002649 -0.006417 4.79526 0.03760 12.80634 0.004501 -0.000277 -0.000407 9.14498 1.24042 18.89238 0.003543 -0.000329 0.002410 5.15573 22.94675 15.93299 0.006344 -0.006953 -0.014217 3.63341 13.08598 9.49115 0.028977 -0.077291 -0.051827 8.63223 7.88544 15.62723 -0.005145 0.002425 0.011200 -1.00019 17.30536 9.71879 0.024599 0.016833 -0.006054 8.64405 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0.002306 3.51347 24.77859 20.00701 0.002461 -0.001870 0.003156 ----------------------------------------------------------------------------------- total drift: -0.031837 -0.029866 -0.002671 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8250141733 eV energy without entropy= -1371.8250141733 energy(sigma->0) = -1371.82501417 d Force = 0.4444002E-03[-0.354E-04, 0.924E-03] d Energy = 0.4000701E-03 0.443E-04 d Force =-0.4355399E+02[-0.435E+02,-0.436E+02] d Ewald =-0.4355399E+02 0.149E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1259349E-02 (-0.2445208E-01) number of electron 1119.9999968 magnetization augmentation part 70.0675203 magnetization free energy = -0.135109958656E+04 energy without entropy= -0.135109958656E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5110712E-03 (-0.5772974E-03) number of electron 1119.9999968 magnetization augmentation part 70.0684332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9564 0.9564 free energy = -0.135110009763E+04 energy without entropy= -0.135110009763E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3433945E-04 (-0.1285714E-04) number of electron 1119.9999968 magnetization augmentation part 70.0680206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 1.0372 1.8953 free energy = -0.135110006329E+04 energy without entropy= -0.135110006329E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7436422E-05 (-0.9748963E-05) number of electron 1119.9999968 magnetization augmentation part 70.0680206 magnetization free energy = -0.135110005585E+04 energy without entropy= -0.135110005585E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3463 2 -42.6917 3 -43.3463 4 -42.7188 5 -42.8584 6 -43.0092 7 -42.6809 8 -42.6917 9 -42.6133 10 -42.7188 11 -42.8584 12 -42.9559 13 -43.0092 14 -42.6809 15 -42.6133 16 -42.9559 17 -98.0264 18 -98.7500 19 -98.6909 20 -98.1557 21 -98.0264 22 -98.5084 23 -98.7611 24 -98.7500 25 -98.6909 26 -98.1557 27 -98.8738 28 -98.5084 29 -98.7611 30 -98.5057 31 -98.8738 32 -98.5057 33 -77.6374 34 -77.8316 35 -77.8590 36 -77.1647 37 -78.8445 38 -77.6374 39 -78.0648 40 -78.4284 41 -78.2394 42 -78.4328 43 -77.6830 44 -78.2749 45 -78.3349 46 -77.4796 47 -78.3615 48 -78.0016 49 -77.9956 50 -77.8316 51 -78.2525 52 -78.3370 53 -77.8590 54 -78.1747 55 -78.5199 56 -78.2976 57 -78.2757 58 -77.8258 59 -77.1647 60 -77.8282 61 -78.0796 62 -78.5288 63 -78.5572 64 -78.8265 65 -78.6074 66 -78.3914 67 -78.4272 68 -78.2143 69 -78.8445 70 -78.7741 71 -79.1679 72 -78.5403 73 -78.6468 74 -78.9196 75 -78.1370 76 -78.0648 77 -78.4284 78 -78.0981 79 -78.2394 80 -78.4328 81 -77.6830 82 -78.4530 83 -78.2749 84 -78.3349 85 -77.4796 86 -78.3859 87 -78.3615 88 -78.0016 89 -77.9956 90 -78.5172 91 -78.2525 92 -78.3370 93 -78.1164 94 -78.1747 95 -78.5199 96 -78.2266 97 -78.2976 98 -78.2757 99 -77.8258 100 -78.3600 101 -77.8282 102 -78.0796 103 -77.8461 104 -78.5288 105 -78.7731 106 -78.4503 107 -78.8917 108 -78.5572 109 -78.8265 110 -78.6074 111 -78.7376 112 -78.3914 113 -78.4272 114 -78.2143 115 -79.0135 116 -78.7741 117 -79.1679 118 -79.1128 119 -78.5403 120 -78.6468 121 -78.9196 122 -78.6699 123 -78.1370 124 -78.6597 125 -78.0981 126 -78.4530 127 -78.3859 128 -78.5172 129 -78.1164 130 -78.2266 131 -78.3600 132 -77.8461 133 -78.7731 134 -78.4503 135 -78.8917 136 -78.7376 137 -79.0135 138 -79.1128 139 -78.6699 140 -78.6597 141 -42.5976 142 -42.1651 143 -41.8465 144 -42.1935 145 -41.8360 146 -42.0552 147 -41.4083 148 -41.5704 149 -42.3617 150 -42.3659 151 -41.7142 152 -41.8493 153 -41.8795 154 -41.9986 155 -41.7919 156 -41.2936 157 -42.5976 158 -42.0199 159 -42.3771 160 -42.1651 161 -42.0421 162 -42.4003 163 -41.5815 164 -42.1014 165 -42.8818 166 -42.0866 167 -42.0638 168 -41.8558 169 -41.6143 170 -42.2589 171 -41.8465 172 -42.5492 173 -42.1935 174 -42.1891 175 -41.4764 176 -43.0542 177 -42.1275 178 -40.9516 179 -41.8360 180 -42.0552 181 -41.4083 182 -41.8067 183 -41.5704 184 -42.3617 185 -42.3659 186 -42.3046 187 -41.7142 188 -41.8493 189 -41.8795 190 -42.3214 191 -41.9986 192 -41.7919 193 -41.2936 194 -42.4334 195 -42.0199 196 -42.3771 197 -42.5936 198 -42.0421 199 -42.4003 200 -42.7271 201 -41.5815 202 -42.1014 203 -42.8818 204 -42.1814 205 -42.0866 206 -42.0638 207 -41.8558 208 -41.9635 209 -41.6143 210 -42.2015 211 -42.2589 212 -42.2551 213 -42.5492 214 -42.1891 215 -41.4764 216 -43.0542 217 -42.1275 218 -40.9516 219 -41.8067 220 -42.3046 221 -42.3214 222 -42.4334 223 -42.5936 224 -42.7271 225 -42.1814 226 -41.9635 227 -42.2015 228 -42.2551 229 -39.1657 230 -38.5345 231 -38.7277 232 -38.6528 233 -38.7823 234 -39.1657 235 -39.0253 236 -38.5345 237 -38.7566 238 -38.7277 239 -38.6528 240 -38.7823 241 -38.7728 242 -39.0253 243 -38.7566 244 -38.7728 245 -96.5104 246 -96.3306 247 -96.9399 248 -96.6636 249 -96.7086 250 -96.5104 251 -97.3753 252 -96.3306 253 -97.2617 254 -96.9399 255 -96.6636 256 -96.7086 257 -96.1198 258 -97.3753 259 -97.2617 260 -96.1198 E-fermi : -3.3428 XC(G=0): -4.1973 alpha+bet : -3.4415 Fermi energy: -3.3428456218 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8713 2.00000 2 -31.8713 2.00000 3 -31.7447 2.00000 4 -31.7447 2.00000 5 -31.5125 2.00000 6 -31.5125 2.00000 7 -31.5026 2.00000 8 -31.5026 2.00000 9 -31.4911 2.00000 10 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0.32834 17.02561 -0.007957 -0.025748 -0.005367 6.12604 4.74289 16.89360 -0.015593 0.005967 0.000459 4.68286 5.24302 17.29495 -0.003388 0.001708 -0.011261 8.86769 7.92882 9.18603 -0.003178 -0.005008 -0.000548 4.73684 9.91582 10.30608 -0.003500 0.002784 -0.000957 5.80253 6.64641 14.10423 0.002618 0.000957 -0.000718 1.90821 19.00410 11.17623 -0.001256 0.003080 0.003437 5.76395 2.54775 18.92834 -0.001722 -0.001215 -0.000820 7.81313 20.66178 9.18603 -0.003178 -0.005008 -0.000548 -0.79980 17.43761 16.65618 0.001475 -0.002477 0.002911 3.68228 22.64878 10.30608 -0.003500 0.002784 -0.000957 2.80517 15.68273 15.33608 -0.004946 0.002040 -0.001115 4.74798 19.37937 14.10423 0.002618 0.000957 -0.000718 2.96277 6.27115 11.17623 -0.001256 0.003080 0.003437 4.70940 15.28071 18.92834 -0.001722 -0.001215 -0.000820 1.83546 12.68405 18.98932 0.002763 0.000380 -0.007556 0.25476 4.70466 16.65618 0.001475 -0.002477 0.002911 3.85973 2.94978 15.33608 -0.004946 0.002040 -0.001115 0.78090 25.41700 18.98932 0.002763 0.000380 -0.007556 1.62874 9.72093 10.34337 -0.001337 -0.001015 -0.001293 7.71339 10.27555 11.24755 0.001716 0.000454 -0.000449 3.07282 5.99310 15.64120 -0.006195 0.005492 0.003893 4.67226 19.65777 9.62302 -0.001011 0.005289 -0.004112 2.84836 3.62082 18.38453 0.003235 -0.006217 0.004011 0.57418 22.45388 10.34337 -0.001337 -0.001015 -0.001293 5.97281 16.14987 15.52477 0.001619 0.001191 0.002925 6.65883 23.00850 11.24755 0.001716 0.000454 -0.000449 -0.15565 14.90809 14.52923 0.001371 -0.001264 0.002158 2.01826 18.72605 15.64120 -0.006195 0.005492 0.003893 5.72682 6.92482 9.62302 -0.001011 0.005289 -0.004112 1.79380 16.35378 18.38453 0.003235 -0.006217 0.004011 4.56835 12.04580 20.00744 0.002041 -0.002135 0.002915 7.02737 3.41692 15.52477 0.001619 0.001191 0.002925 0.89891 2.17514 14.52923 0.001371 -0.001264 0.002158 3.51379 24.77876 20.00744 0.002041 -0.002135 0.002915 ----------------------------------------------------------------------------------- total drift: -0.053333 -0.023923 -0.008023 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8259175728 eV energy without entropy= -1371.8259175728 energy(sigma->0) = -1371.82591757 d Force = 0.8365008E-03[ 0.564E-03, 0.111E-02] d Energy = 0.9033995E-03-0.669E-04 d Force = 0.2567153E+02[ 0.257E+02, 0.257E+02] d Ewald = 0.2567153E+02 0.104E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000903 1 .order -0.000837 -0.001109 -0.000564 (g-gl).g = 0.511E-02 g.g = 0.616E-02 gl.gl = 0.422E-02 g(Force) = 0.616E-02 g(Stress)= 0.000E+00 ortho = 0.825E-04 gamma = 1.20924 trial = 0.17716 opt step = 0.26453 (harmonic = 0.36066) maximal distance =0.00231175 next E = -1371.826065 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5690837E-03 (-0.5982908E-02) number of electron 1119.9999968 magnetization augmentation part 70.0666732 magnetization free energy = -0.135110063237E+04 energy without entropy= -0.135110063237E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1253991E-03 (-0.1466664E-03) number of electron 1119.9999968 magnetization augmentation part 70.0672301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9814 0.9814 free energy = -0.135110075777E+04 energy without entropy= -0.135110075777E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.7698953E-05 (-0.3188714E-05) number of electron 1119.9999968 magnetization augmentation part 70.0672301 magnetization free energy = -0.135110075007E+04 energy without entropy= -0.135110075007E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3454 2 -42.6916 3 -43.3454 4 -42.7189 5 -42.8578 6 -43.0096 7 -42.6801 8 -42.6916 9 -42.6131 10 -42.7189 11 -42.8578 12 -42.9558 13 -43.0096 14 -42.6801 15 -42.6131 16 -42.9558 17 -98.0262 18 -98.7499 19 -98.6905 20 -98.1555 21 -98.0262 22 -98.5079 23 -98.7607 24 -98.7499 25 -98.6905 26 -98.1555 27 -98.8736 28 -98.5079 29 -98.7607 30 -98.5053 31 -98.8736 32 -98.5053 33 -77.6366 34 -77.8301 35 -77.8587 36 -77.1674 37 -78.8432 38 -77.6366 39 -78.0640 40 -78.4289 41 -78.2398 42 -78.4319 43 -77.6847 44 -78.2721 45 -78.3360 46 -77.4787 47 -78.3619 48 -78.0013 49 -77.9974 50 -77.8301 51 -78.2520 52 -78.3358 53 -77.8587 54 -78.1742 55 -78.5174 56 -78.2977 57 -78.2758 58 -77.8249 59 -77.1674 60 -77.8296 61 -78.0811 62 -78.5283 63 -78.5561 64 -78.8268 65 -78.6066 66 -78.3924 67 -78.4272 68 -78.2127 69 -78.8432 70 -78.7738 71 -79.1682 72 -78.5401 73 -78.6465 74 -78.9202 75 -78.1382 76 -78.0640 77 -78.4289 78 -78.0983 79 -78.2398 80 -78.4319 81 -77.6847 82 -78.4532 83 -78.2721 84 -78.3360 85 -77.4787 86 -78.3864 87 -78.3619 88 -78.0013 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-20.72546 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311553.79380314735.60599************ 984.36740 1904.66105 897.27282 Hartree330458.81288332564.25858************ 767.81276 1482.85622 638.42575 E(xc) -5019.09330 -5013.67400 -5019.76597 1.35822 1.89403 1.23428 Local ************************631460.83357 -1684.76258 -3310.11240 -1521.79311 n-local -1367.84124 -1362.46907 -1378.25397 -1.06855 8.65816 -1.17057 augment 324.48271 314.50743 325.54237 -3.70407 -3.99219 -0.02944 Kinetic 20556.61793 20346.78257 20548.21053 -57.58215 -85.43935 -14.04207 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.74451 -22.97183 -20.83135 0.60916 1.00627 0.70076 ------------------------------------------------------------------------------------- Total -2.45687 -14.52549 -5.15113 7.03021 -0.46820 0.59842 in kB -0.57494 -3.39915 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0.001189 0.000311 -0.000873 -0.15567 14.90805 14.52916 0.001133 -0.001455 0.001645 2.01815 18.72617 15.64153 -0.006260 0.005376 0.003916 5.72668 6.92493 9.62274 -0.001925 0.005098 -0.005138 1.79402 16.35363 18.38484 0.003941 -0.006460 0.004394 4.56851 12.04588 20.00766 0.001732 -0.002459 0.002974 7.02727 3.41693 15.52479 0.001428 0.001429 0.002452 0.89889 2.17509 14.52916 0.001133 -0.001455 0.001645 3.51395 24.77884 20.00766 0.001732 -0.002459 0.002974 ----------------------------------------------------------------------------------- total drift: -0.031964 -0.016473 -0.008992 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8262053204 eV energy without entropy= -1371.8262053204 energy(sigma->0) = -1371.82620532 d Force = 0.2553809E-03[ 0.233E-03, 0.278E-03] d Energy = 0.2877476E-03-0.324E-04 d Force = 0.1266072E+02[ 0.127E+02, 0.127E+02] d Ewald = 0.1266072E+02-0.768E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.6188217E-03 (-0.2352459E-01) number of electron 1119.9999968 magnetization augmentation part 70.0647378 magnetization free energy = -0.135110137659E+04 energy without entropy= -0.135110137659E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4771084E-03 (-0.5478002E-03) number of electron 1119.9999968 magnetization augmentation part 70.0656970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9835 0.9835 free energy = -0.135110185370E+04 energy without entropy= -0.135110185370E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2792479E-04 (-0.1327627E-04) number of electron 1119.9999968 magnetization augmentation part 70.0652953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 1.0323 1.9148 free energy = -0.135110182578E+04 energy without entropy= -0.135110182578E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5726586E-05 (-0.8921718E-05) number of electron 1119.9999968 magnetization augmentation part 70.0652953 magnetization free energy = -0.135110182005E+04 energy without entropy= -0.135110182005E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3428 2 -42.6914 3 -43.3428 4 -42.7193 5 -42.8561 6 -43.0106 7 -42.6781 8 -42.6914 9 -42.6127 10 -42.7193 11 -42.8561 12 -42.9556 13 -43.0106 14 -42.6781 15 -42.6127 16 -42.9556 17 -98.0263 18 -98.7487 19 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Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311529.82245314710.06826************ 983.78866 1905.32269 897.38697 Hartree330435.71011332539.22031************ 767.54708 1482.67942 638.33731 E(xc) -5019.05466 -5013.63775 -5019.72665 1.35694 1.89559 1.23160 Local ************************631413.18194 -1683.92548 -3310.44155 -1521.77930 n-local -1367.81244 -1362.39132 -1378.20631 -1.10013 8.69877 -1.15639 augment 324.46570 314.48613 325.52448 -3.70795 -3.99029 -0.03213 Kinetic 20556.49580 20346.51003 20547.95844 -57.55236 -85.50479 -14.07811 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.74275 -22.97225 -20.83306 0.60880 1.00738 0.70197 ------------------------------------------------------------------------------------- Total -2.59380 -14.65648 -5.36814 7.01557 -0.33278 0.61192 in kB -0.60698 -3.42980 -1.25621 1.64173 -0.07787 0.14320 external pressure = -1.76 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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10.30533 -0.003062 0.002885 -0.000146 2.80535 15.68273 15.33642 -0.005635 0.001897 -0.001077 4.74765 19.37937 14.10461 0.004206 0.001711 0.000121 2.96258 6.27145 11.17570 -0.001567 0.003270 0.003292 4.70982 15.28068 18.92875 -0.001357 -0.001200 -0.000780 1.83562 12.68395 18.99026 0.004090 0.001001 -0.008135 0.25477 4.70386 16.65617 0.002591 -0.001583 0.002811 3.85990 2.94977 15.33642 -0.005635 0.001897 -0.001077 0.78106 25.41691 18.99026 0.004090 0.001001 -0.008135 1.62830 9.72123 10.34278 -0.000509 -0.002131 -0.000714 7.71299 10.27531 11.24720 0.002067 0.000791 -0.000502 3.07248 5.99345 15.64217 -0.006524 0.004678 0.002975 4.67184 19.65809 9.62217 -0.001408 0.004381 -0.004925 2.84902 3.62039 18.38546 0.003743 -0.005763 0.003339 0.57374 22.45418 10.34278 -0.000509 -0.002131 -0.000714 5.97251 16.14991 15.52481 0.001830 0.001786 0.001375 6.65843 23.00826 11.24720 0.002067 0.000791 -0.000502 -0.15570 14.90796 14.52901 0.001387 -0.001100 0.001167 2.01792 18.72640 15.64217 -0.006524 0.004678 0.002975 5.72640 6.92514 9.62217 -0.001408 0.004381 -0.004925 1.79446 16.35334 18.38546 0.003743 -0.005763 0.003339 4.56882 12.04604 20.00808 0.000969 -0.004006 0.002432 7.02707 3.41695 15.52481 0.001830 0.001786 0.001375 0.89886 2.17501 14.52901 0.001387 -0.001100 0.001167 3.51427 24.77900 20.00808 0.000969 -0.004006 0.002432 ----------------------------------------------------------------------------------- total drift: -0.053230 -0.018183 -0.011553 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8264619127 eV energy without entropy= -1371.8264619127 energy(sigma->0) = -1371.82646191 d Force = 0.2057661E-03[-0.536E-04, 0.465E-03] d Energy = 0.2565923E-03-0.508E-04 d Force = 0.2532350E+02[ 0.253E+02, 0.253E+02] d Ewald = 0.2532350E+02-0.196E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.8330191E-03 (-0.1441908E-01) number of electron 1119.9999967 magnetization augmentation part 70.0627338 magnetization free energy = -0.135110265880E+04 energy without entropy= -0.135110265880E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3137564E-03 (-0.3641207E-03) number of electron 1119.9999967 magnetization augmentation part 70.0640261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0181 1.0181 free energy = -0.135110297255E+04 energy without entropy= -0.135110297255E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2065639E-04 (-0.8997609E-05) number of electron 1119.9999967 magnetization augmentation part 70.0633838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 1.0394 1.9776 free energy = -0.135110295190E+04 energy without entropy= -0.135110295190E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1532899E-06 (-0.6403356E-05) number of electron 1119.9999967 magnetization augmentation part 70.0633838 magnetization free energy = -0.135110295205E+04 energy without entropy= -0.135110295205E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3431 2 -42.6917 3 -43.3431 4 -42.7195 5 -42.8561 6 -43.0100 7 -42.6790 8 -42.6917 9 -42.6124 10 -42.7195 11 -42.8561 12 -42.9556 13 -43.0100 14 -42.6790 15 -42.6124 16 -42.9556 17 -98.0270 18 -98.7478 19 -98.6932 20 -98.1596 21 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13.39690 0.001873 -0.000769 0.000196 6.85555 13.83717 20.56064 0.021336 -0.005109 -0.005475 0.01028 14.19344 17.50333 -0.011710 -0.015556 0.003460 1.24320 21.30346 17.11014 -0.005606 0.005592 -0.000715 6.60361 4.15728 8.45659 -0.014042 0.008620 0.005484 1.01344 18.75604 20.39445 -0.007041 -0.011108 -0.002317 5.49327 9.76837 17.87631 -0.005989 0.001286 0.003229 5.77810 23.73158 14.05767 0.009690 -0.001396 0.003745 0.85372 1.86053 11.45880 -0.009098 0.000010 -0.001532 0.43260 11.65383 15.01877 -0.002293 0.005951 0.009009 -0.15138 20.56459 12.55549 0.002142 0.003323 -0.007293 7.98013 4.66438 12.93703 0.000546 0.001979 0.003132 -0.00893 14.32028 20.41146 -0.002077 -0.005777 0.015782 6.70060 13.82737 17.42563 -0.014088 -0.003605 -0.013973 1.00609 20.01119 8.64935 -0.004187 0.001508 -0.005867 4.54127 17.85375 17.64003 -0.010926 0.007247 0.006447 1.89024 24.09161 16.69469 -0.000080 0.003936 -0.007924 6.82427 23.81718 16.84362 0.009036 -0.005079 0.001659 -0.59664 23.26849 17.78142 -0.005193 0.002292 -0.003351 6.98828 22.35088 18.79268 -0.004083 -0.009153 -0.008433 4.26654 0.11710 14.79197 -0.003586 -0.010951 0.006692 4.12062 24.78868 16.03890 0.008051 0.001676 0.003135 7.49338 24.69839 19.01962 0.008013 0.004921 -0.002076 4.68061 0.92975 17.01860 0.001743 -0.003680 0.007279 6.77697 0.67260 13.28383 -0.000964 0.004135 -0.000757 6.43632 7.31105 18.83480 -0.003621 0.004239 -0.000269 0.72028 7.93780 19.48411 0.008322 0.003666 0.006631 1.06484 1.46049 17.50333 -0.011710 -0.015556 0.003460 4.43871 22.50133 17.87631 -0.005989 0.001286 0.003229 -0.62196 24.38679 15.01877 -0.002293 0.005951 0.009009 7.75516 1.09442 17.42563 -0.014088 -0.003605 -0.013973 5.59583 5.12079 17.64003 -0.010926 0.007247 0.006447 7.62613 13.38036 10.67968 -0.017528 -0.017339 -0.003733 6.08930 12.99098 10.60553 0.006228 0.007926 -0.001759 1.66406 11.60814 11.60546 -0.001798 -0.002177 -0.005990 1.35417 11.68337 13.13294 -0.004411 0.003242 0.005865 6.97861 7.09079 11.23997 0.005930 -0.004788 0.001170 0.80260 18.19504 14.08190 0.004780 0.012196 0.000336 7.13375 0.45523 20.52596 -0.005642 0.017393 0.004612 7.68756 8.37067 11.84521 0.002278 0.002114 0.004229 0.02223 16.89333 13.63532 -0.002224 0.000937 -0.006996 7.61854 1.95689 20.95185 -0.012267 -0.012816 -0.003382 2.59137 7.74554 16.64327 0.005210 -0.000436 0.004843 5.01527 17.65332 8.79671 0.009116 -0.013203 -0.005701 2.58292 5.52974 19.71775 -0.000923 0.000565 -0.011686 1.69711 8.28890 17.83814 -0.002219 -0.014319 -0.008003 6.42581 17.31099 8.25161 0.015653 0.000809 -0.000597 1.38850 5.34025 20.66981 0.002865 -0.008907 0.014437 8.68069 0.64740 10.67968 -0.017528 -0.017339 -0.003733 7.48118 10.69451 13.36824 -0.003067 -0.003348 0.003223 -0.95516 15.21962 11.26144 0.005210 -0.012844 -0.000413 7.14386 0.25803 10.60553 0.006228 0.007926 -0.001759 5.96255 10.87463 13.57060 -0.000694 0.004175 -0.002920 -0.13403 14.49315 12.44425 0.009893 -0.006108 -0.012935 1.05749 8.47888 11.80024 0.002492 0.005291 -0.002524 6.72435 16.99631 13.82040 -0.000922 -0.000292 -0.006590 0.62869 1.17497 21.19070 -0.004291 -0.011965 -0.002056 1.22416 8.32199 13.34460 -0.005775 0.001787 -0.003190 6.34420 16.91948 12.29585 -0.007365 -0.001038 0.000884 0.95936 2.57396 20.58495 -0.001550 0.013204 -0.007304 2.15215 8.20531 8.99141 0.001991 0.000181 -0.000162 2.71176 7.17489 7.93549 -0.000982 0.000632 0.001437 0.60950 24.34109 11.60546 -0.001798 -0.002177 -0.005990 5.78213 14.22921 13.80733 0.003172 -0.001033 -0.006476 0.29962 24.41632 13.13294 -0.004411 0.003242 0.005865 6.30158 12.74447 13.73514 -0.004669 0.008364 0.001167 5.06952 19.17867 18.43000 0.000829 -0.005373 0.000349 -0.09889 21.50298 19.92352 0.004784 -0.012761 -0.002002 4.80164 20.75040 18.47429 -0.000725 0.002830 -0.004338 0.25512 19.88437 19.87948 0.003297 0.004510 0.016026 5.92405 19.82374 11.23997 0.005930 -0.004788 0.001170 1.85716 5.46208 14.08190 0.004780 0.012196 0.000336 6.07919 13.18818 20.52596 -0.005642 0.017393 0.004612 0.61812 14.95952 17.76008 0.006135 0.004935 -0.006537 6.63301 21.10362 11.84521 0.002278 0.002114 0.004229 1.07678 4.16037 13.63532 -0.002224 0.000937 -0.006996 6.56398 14.68985 20.95185 -0.012267 -0.012816 -0.003382 -0.18600 14.31187 16.54066 0.009182 0.005803 0.002869 1.53681 20.47849 16.64327 0.005210 -0.000436 0.004843 6.06983 4.92037 8.79671 0.009116 -0.013203 -0.005701 1.52836 18.26269 19.71775 -0.000923 0.000565 -0.011686 4.78057 10.35016 18.22892 -0.018974 -0.006060 -0.013408 0.64256 21.02186 17.83814 -0.002219 -0.014319 -0.008003 7.48037 4.57803 8.25161 0.015653 0.000809 -0.000597 0.33394 18.07321 20.66981 0.002865 -0.008907 0.014437 6.25752 9.92598 18.48497 -0.001587 0.004352 -0.002350 6.42662 23.42747 13.36824 -0.003067 -0.003348 0.003223 0.09940 2.48666 11.26144 0.005210 -0.012844 -0.000413 -0.48763 11.58313 15.36113 0.002305 0.000319 -0.000809 4.90799 23.60758 13.57060 -0.000694 0.004175 -0.002920 0.92053 1.76019 12.44425 0.009893 -0.006108 -0.012935 0.65583 12.60782 15.02830 0.005622 -0.005899 0.000312 0.00293 21.21183 11.80024 0.002492 0.005291 -0.002524 7.77890 4.26335 13.82040 -0.000922 -0.000292 -0.006590 -0.42587 13.90793 21.19070 -0.004291 -0.011965 -0.002056 6.58445 14.57231 16.78541 0.002227 0.015816 -0.000537 0.16960 21.05495 13.34460 -0.005775 0.001787 -0.003190 7.39876 4.18652 12.29585 -0.007365 -0.001038 0.000884 -0.09520 15.30692 20.58495 -0.001550 0.013204 -0.007304 6.21552 13.06148 17.02559 0.003148 -0.007839 0.002671 1.09759 20.93827 8.99141 0.001991 0.000181 -0.000162 5.07057 17.47603 16.89348 -0.009937 0.002631 -0.004880 1.65720 19.90785 7.93549 -0.000982 0.000632 0.001437 3.62788 17.97733 17.29546 0.015643 -0.002053 -0.003653 6.83669 1.49626 13.80733 0.003172 -0.001033 -0.006476 7.35614 0.01151 13.73514 -0.004669 0.008364 0.001167 6.12408 6.44572 18.43000 0.000829 -0.005373 0.000349 0.95567 8.77002 19.92352 0.004784 -0.012761 -0.002002 5.85620 8.01745 18.47429 -0.000725 0.002830 -0.004338 1.30968 7.15142 19.87948 0.003297 0.004510 0.016026 1.67268 2.22657 17.76008 0.006135 0.004935 -0.006537 0.86856 1.57891 16.54066 0.009182 0.005803 0.002869 3.72601 23.08311 18.22892 -0.018974 -0.006060 -0.013408 5.20296 22.65894 18.48497 -0.001587 0.004352 -0.002350 -1.54219 24.31609 15.36113 0.002305 0.000319 -0.000809 -0.39873 25.34078 15.02830 0.005622 -0.005899 0.000312 7.63901 1.83936 16.78541 0.002227 0.015816 -0.000537 7.27008 0.32852 17.02559 0.003148 -0.007839 0.002671 6.12513 4.74307 16.89348 -0.009937 0.002631 -0.004880 4.68244 5.24438 17.29546 0.015643 -0.002053 -0.003653 8.86723 7.92936 9.18511 -0.004249 -0.005599 0.000316 4.73633 9.91641 10.30496 -0.003205 0.002544 -0.000083 5.80209 6.64644 14.10481 0.004623 0.001401 0.000034 1.90792 19.00459 11.17548 -0.000887 0.003689 0.003910 5.76457 2.54770 18.92895 -0.001917 -0.001759 -0.001472 7.81268 20.66232 9.18511 -0.004249 -0.005599 0.000316 -0.79976 17.43640 16.65620 0.002893 -0.000572 0.002679 3.68177 22.64936 10.30496 -0.003205 0.002544 -0.000083 2.80537 15.68275 15.33657 -0.005971 0.002441 -0.001103 4.74753 19.37940 14.10481 0.004623 0.001401 0.000034 2.96248 6.27164 11.17548 -0.000887 0.003689 0.003910 4.71002 15.28066 18.92895 -0.001917 -0.001759 -0.001472 1.83574 12.68392 18.99064 0.004339 0.001410 -0.008033 0.25480 4.70345 16.65620 0.002893 -0.000572 0.002679 3.85993 2.94979 15.33657 -0.005971 0.002441 -0.001103 0.78118 25.41687 18.99064 0.004339 0.001410 -0.008033 1.62807 9.72135 10.34248 -0.000518 -0.002266 -0.001177 7.71282 10.27520 11.24703 0.002010 0.001313 -0.000455 3.07224 5.99367 15.64268 -0.006416 0.004479 0.002808 4.67161 19.65830 9.62170 -0.002606 0.004965 -0.006427 2.84939 3.62011 18.38595 0.002991 -0.006045 0.002294 0.57351 22.45430 10.34248 -0.000518 -0.002266 -0.001177 5.97238 16.14995 15.52484 0.001927 0.002224 0.001176 6.65826 23.00816 11.24703 0.002010 0.001313 -0.000455 -0.15571 14.90789 14.52891 0.001660 -0.001080 0.000673 2.01768 18.72662 15.64268 -0.006416 0.004479 0.002808 5.72617 6.92534 9.62170 -0.002606 0.004965 -0.006427 1.79483 16.35307 18.38595 0.002991 -0.006045 0.002294 4.56907 12.04612 20.00842 0.000134 -0.003907 0.001985 7.02694 3.41699 15.52484 0.001927 0.002224 0.001176 0.89885 2.17493 14.52891 0.001660 -0.001080 0.000673 3.51451 24.77907 20.00842 0.000134 -0.003907 0.001985 ----------------------------------------------------------------------------------- total drift: -0.056839 -0.015206 -0.024550 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8271485894 eV energy without entropy= -1371.8271485894 energy(sigma->0) = -1371.82714859 d Force = 0.6106677E-03[ 0.455E-03, 0.767E-03] d Energy = 0.6866767E-03-0.760E-04 d Force = 0.1986940E+02[ 0.199E+02, 0.199E+02] d Ewald = 0.1986940E+02-0.471E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000687 1 .order -0.000611 -0.000767 -0.000455 (g-gl).g = 0.346E-02 g.g = 0.351E-02 gl.gl = 0.616E-02 g(Force) = 0.351E-02 g(Stress)= 0.000E+00 ortho =-0.307E-03 gamma = 0.56115 trial = 0.22958 opt step = 0.33612 (harmonic = 0.56409) maximal distance =0.00178370 next E = -1371.827262 (d E = -0.00080) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3541235E-03 (-0.3128304E-02) number of electron 1119.9999967 magnetization augmentation part 70.0620731 magnetization free energy = -0.135110330602E+04 energy without entropy= -0.135110330602E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.6868974E-04 (-0.8091321E-04) number of electron 1119.9999967 magnetization augmentation part 70.0627388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0311 1.0311 free energy = -0.135110337471E+04 energy without entropy= -0.135110337471E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.4920279E-05 (-0.1629299E-05) number of electron 1119.9999967 magnetization augmentation part 70.0627388 magnetization free energy = -0.135110336979E+04 energy without entropy= -0.135110336979E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3434 2 -42.6918 3 -43.3434 4 -42.7195 5 -42.8562 6 -43.0097 7 -42.6795 8 -42.6918 9 -42.6123 10 -42.7195 11 -42.8562 12 -42.9557 13 -43.0097 14 -42.6795 15 -42.6123 16 -42.9557 17 -98.0270 18 -98.7479 19 -98.6932 20 -98.1592 21 -98.0270 22 -98.5107 23 -98.7600 24 -98.7479 25 -98.6932 26 -98.1592 27 -98.8734 28 -98.5107 29 -98.7600 30 -98.5060 31 -98.8734 32 -98.5060 33 -77.6378 34 -77.8313 35 -77.8553 36 -77.1701 37 -78.8423 38 -77.6378 39 -78.0654 40 -78.4292 41 -78.2390 42 -78.4293 43 -77.6837 44 -78.2711 45 -78.3396 46 -77.4866 47 -78.3600 48 -78.0041 49 -77.9984 50 -77.8313 51 -78.2525 52 -78.3381 53 -77.8553 54 -78.1770 55 -78.5160 56 -78.2961 57 -78.2783 58 -77.8253 59 -77.1701 60 -77.8299 61 -78.0775 62 -78.5279 63 -78.5549 64 -78.8272 65 -78.6056 66 -78.3946 67 -78.4251 68 -78.2037 69 -78.8423 70 -78.7741 71 -79.1676 72 -78.5416 73 -78.6455 74 -78.9187 75 -78.1410 76 -78.0654 77 -78.4292 78 -78.0982 79 -78.2390 80 -78.4293 81 -77.6837 82 -78.4536 83 -78.2711 84 -78.3396 85 -77.4866 86 -78.3860 87 -78.3600 88 -78.0041 89 -77.9984 90 -78.5157 91 -78.2525 92 -78.3381 93 -78.1153 94 -78.1770 95 -78.5160 96 -78.2266 97 -78.2961 98 -78.2783 99 -77.8253 100 -78.3587 101 -77.8299 102 -78.0775 103 -77.8479 104 -78.5279 105 -78.7737 106 -78.4495 107 -78.8961 108 -78.5549 109 -78.8272 110 -78.6056 111 -78.7378 112 -78.3946 113 -78.4251 114 -78.2037 115 -79.0188 116 -78.7741 117 -79.1676 118 -79.1142 119 -78.5416 120 -78.6455 121 -78.9187 122 -78.6664 123 -78.1410 124 -78.6571 125 -78.0982 126 -78.4536 127 -78.3860 128 -78.5157 129 -78.1153 130 -78.2266 131 -78.3587 132 -77.8479 133 -78.7737 134 -78.4495 135 -78.8961 136 -78.7378 137 -79.0188 138 -79.1142 139 -78.6664 140 -78.6571 141 -42.5938 142 -42.1597 143 -41.8500 144 -42.1939 145 -41.8323 146 -42.0562 147 -41.4104 148 -41.5671 149 -42.3630 150 -42.3652 151 -41.7205 152 -41.8431 153 -41.8709 154 -42.0018 155 -41.7898 156 -41.2796 157 -42.5938 158 -42.0203 159 -42.3740 160 -42.1597 161 -42.0437 162 -42.3967 163 -41.5823 164 -42.1010 165 -42.8799 166 -42.0899 167 -42.0634 168 -41.8557 169 -41.6187 170 -42.2611 171 -41.8500 172 -42.5465 173 -42.1939 174 -42.1863 175 -41.4775 176 -43.0561 177 -42.1242 178 -40.9580 179 -41.8323 180 -42.0562 181 -41.4104 182 -41.8149 183 -41.5671 184 -42.3630 185 -42.3652 186 -42.3069 187 -41.7205 188 -41.8431 189 -41.8709 190 -42.3272 191 -42.0018 192 -41.7898 193 -41.2796 194 -42.4377 195 -42.0203 196 -42.3740 197 -42.5888 198 -42.0437 199 -42.3967 200 -42.7234 201 -41.5823 202 -42.1010 203 -42.8799 204 -42.1776 205 -42.0899 206 -42.0634 207 -41.8557 208 -41.9534 209 -41.6187 210 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-0.002725 0.006048 -0.000764 0.72033 7.93765 19.48437 0.006284 0.002812 0.004877 1.06500 1.46048 17.50328 -0.011584 -0.016778 0.005111 4.43880 22.50126 17.87624 -0.006183 0.000962 0.002505 -0.62170 24.38671 15.01882 -0.004207 0.006960 0.010205 7.75518 1.09454 17.42559 -0.014653 -0.004482 -0.014759 5.59577 5.12083 17.64012 -0.009717 0.006538 0.005199 7.62589 13.38001 10.67936 -0.016696 -0.017057 -0.003424 6.08894 12.99114 10.60575 0.006488 0.008415 -0.002426 1.66395 11.60816 11.60558 -0.002109 -0.002758 -0.005969 1.35417 11.68349 13.13312 -0.006174 0.001067 0.008056 6.97846 7.09070 11.23986 0.005124 -0.004791 0.000244 0.80261 18.19510 14.08186 0.003660 0.011274 -0.000693 7.13381 0.45535 20.52608 -0.007643 0.014784 0.004184 7.68744 8.37063 11.84511 0.001709 0.000872 0.003942 0.02235 16.89335 13.63503 -0.002622 -0.000762 -0.006141 7.61852 1.95689 20.95197 -0.010802 -0.015365 -0.004533 2.59137 7.74567 16.64384 0.006197 -0.003099 0.003065 5.01525 17.65330 8.79639 0.006750 -0.010162 -0.004135 2.58282 5.52929 19.71776 -0.000290 0.000267 -0.012510 1.69694 8.28909 17.83843 -0.002012 -0.014352 -0.007946 6.42592 17.31107 8.25144 0.010068 -0.002039 0.001016 1.38837 5.34003 20.66984 0.005424 -0.006359 0.013441 8.68045 0.64705 10.67936 -0.016696 -0.017057 -0.003424 7.48128 10.69471 13.36819 -0.002104 -0.003965 0.002363 -0.95516 15.21926 11.26148 0.003576 -0.011722 -0.001232 7.14350 0.25819 10.60575 0.006488 0.008415 -0.002426 5.96267 10.87467 13.57051 -0.000124 0.004384 -0.002608 -0.13396 14.49270 12.44407 0.009736 -0.006044 -0.014231 1.05745 8.47897 11.80017 0.002511 0.005538 -0.002385 6.72439 16.99641 13.82037 -0.001333 -0.001058 -0.004823 0.62861 1.17478 21.19064 -0.005743 -0.012796 0.000969 1.22382 8.32212 13.34460 -0.005006 0.002623 -0.002166 6.34414 16.91946 12.29590 -0.006976 -0.000297 0.001320 0.95944 2.57391 20.58507 -0.001962 0.011363 -0.007096 2.15198 8.20531 8.99114 0.001805 0.000709 0.000292 2.71140 7.17480 7.93524 -0.001706 0.000665 0.002140 0.60939 24.34111 11.60558 -0.002109 -0.002758 -0.005969 5.78218 14.22941 13.80695 0.002895 -0.001418 -0.006854 0.29962 24.41644 13.13312 -0.006174 0.001067 0.008056 6.30147 12.74458 13.73534 -0.005811 0.009234 -0.000118 5.06970 19.17868 18.42996 0.000145 -0.005593 0.000009 -0.09862 21.50272 19.92371 0.005512 -0.009837 -0.000193 4.80200 20.75052 18.47403 -0.000615 0.001492 -0.003943 0.25510 19.88421 19.87944 0.005038 0.002476 0.017417 5.92390 19.82366 11.23986 0.005124 -0.004791 0.000244 1.85717 5.46215 14.08186 0.003660 0.011274 -0.000693 6.07925 13.18831 20.52608 -0.007643 0.014784 0.004184 0.61821 14.95948 17.76008 0.007187 0.006071 -0.005947 6.63288 21.10359 11.84511 0.001709 0.000872 0.003942 1.07691 4.16040 13.63503 -0.002622 -0.000762 -0.006141 6.56397 14.68985 20.95197 -0.010802 -0.015365 -0.004533 -0.18587 14.31196 16.54069 0.008522 0.005771 0.000473 1.53681 20.47862 16.64384 0.006197 -0.003099 0.003065 6.06981 4.92035 8.79639 0.006750 -0.010162 -0.004135 1.52826 18.26224 19.71776 -0.000290 0.000267 -0.012510 4.78017 10.34967 18.22855 -0.017583 -0.006507 -0.013759 0.64239 21.02204 17.83843 -0.002012 -0.014352 -0.007946 7.48048 4.57811 8.25144 0.010068 -0.002039 0.001016 0.33381 18.07299 20.66984 0.005424 -0.006359 0.013441 6.25734 9.92626 18.48511 -0.001962 0.004667 -0.002405 6.42672 23.42767 13.36819 -0.002104 -0.003965 0.002363 0.09940 2.48631 11.26148 0.003576 -0.011722 -0.001232 -0.48748 11.58298 15.36110 0.005389 0.000688 -0.001836 4.90811 23.60763 13.57051 -0.000124 0.004384 -0.002608 0.92060 1.75974 12.44407 0.009736 -0.006044 -0.014231 0.65604 12.60779 15.02849 0.005308 -0.007330 0.000191 0.00289 21.21193 11.80017 0.002511 0.005538 -0.002385 7.77895 4.26345 13.82037 -0.001333 -0.001058 -0.004823 -0.42595 13.90774 21.19064 -0.005743 -0.012796 0.000969 6.58450 14.57247 16.78537 0.001901 0.014553 -0.000202 0.16926 21.05508 13.34460 -0.005006 0.002623 -0.002166 7.39870 4.18650 12.29590 -0.006976 -0.000297 0.001320 -0.09512 15.30687 20.58507 -0.001962 0.011363 -0.007096 6.21555 13.06146 17.02560 0.004374 -0.004919 0.003123 1.09742 20.93827 8.99114 0.001805 0.000709 0.000292 5.07039 17.47606 16.89343 -0.010179 0.003075 -0.003455 1.65684 19.90776 7.93524 -0.001706 0.000665 0.002140 3.62788 17.97753 17.29552 0.014220 -0.001864 -0.003541 6.83674 1.49645 13.80695 0.002895 -0.001418 -0.006854 7.35603 0.01162 13.73534 -0.005811 0.009234 -0.000118 6.12426 6.44572 18.42996 0.000145 -0.005593 0.000009 0.95594 8.76977 19.92371 0.005512 -0.009837 -0.000193 5.85656 8.01756 18.47403 -0.000615 0.001492 -0.003943 1.30966 7.15125 19.87944 0.005038 0.002476 0.017417 1.67277 2.22652 17.76008 0.007187 0.006071 -0.005947 0.86869 1.57900 16.54069 0.008522 0.005771 0.000473 3.72561 23.08263 18.22855 -0.017583 -0.006507 -0.013759 5.20278 22.65921 18.48511 -0.001962 0.004667 -0.002405 -1.54204 24.31594 15.36110 0.005389 0.000688 -0.001836 -0.39852 25.34075 15.02849 0.005308 -0.007330 0.000191 7.63906 1.83951 16.78537 0.001901 0.014553 -0.000202 7.27011 0.32850 17.02560 0.004374 -0.004919 0.003123 6.12495 4.74311 16.89343 -0.010179 0.003075 -0.003455 4.68244 5.24458 17.29552 0.014220 -0.001864 -0.003541 8.86715 7.92943 9.18496 -0.004744 -0.005533 0.000195 4.73624 9.91651 10.30479 -0.003352 0.002737 -0.000321 5.80203 6.64645 14.10489 0.004499 0.001153 0.000036 1.90787 19.00468 11.17538 -0.001030 0.003823 0.004116 5.76466 2.54769 18.92904 -0.001767 -0.001934 -0.001555 7.81259 20.66238 9.18496 -0.004744 -0.005533 0.000195 -0.79974 17.43621 16.65622 0.002880 -0.000708 0.002828 3.68168 22.64946 10.30479 -0.003352 0.002737 -0.000321 2.80538 15.68276 15.33664 -0.006174 0.002800 -0.000744 4.74748 19.37941 14.10489 0.004499 0.001153 0.000036 2.96242 6.27172 11.17538 -0.001030 0.003823 0.004116 4.71011 15.28064 18.92904 -0.001767 -0.001934 -0.001555 1.83580 12.68390 18.99081 0.004374 0.001457 -0.007819 0.25481 4.70326 16.65622 0.002880 -0.000708 0.002828 3.85994 2.94980 15.33664 -0.006174 0.002800 -0.000744 0.78124 25.41686 18.99081 0.004374 0.001457 -0.007819 1.62797 9.72141 10.34235 -0.000668 -0.002542 -0.001660 7.71274 10.27515 11.24695 0.001734 0.001113 -0.000459 3.07213 5.99377 15.64292 -0.006753 0.004322 0.003469 4.67151 19.65839 9.62148 -0.002834 0.005134 -0.006744 2.84956 3.61999 18.38618 0.003714 -0.006394 0.002644 0.57341 22.45436 10.34235 -0.000668 -0.002542 -0.001660 5.97232 16.14997 15.52486 0.001735 0.002378 0.001173 6.65818 23.00810 11.24695 0.001734 0.001113 -0.000459 -0.15572 14.90785 14.52887 0.001689 -0.001241 0.000399 2.01757 18.72673 15.64292 -0.006753 0.004322 0.003469 5.72607 6.92544 9.62148 -0.002834 0.005134 -0.006744 1.79500 16.35294 18.38618 0.003714 -0.006394 0.002644 4.56918 12.04615 20.00858 -0.000156 -0.003857 0.002095 7.02688 3.41701 15.52486 0.001735 0.002378 0.001173 0.89884 2.17490 14.52887 0.001689 -0.001241 0.000399 3.51462 24.77911 20.00858 -0.000156 -0.003857 0.002095 ----------------------------------------------------------------------------------- total drift: -0.038077 -0.012552 -0.016030 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8273596138 eV energy without entropy= -1371.8273596138 energy(sigma->0) = -1371.82735961 d Force = 0.1960853E-03[ 0.181E-03, 0.211E-03] d Energy = 0.2110244E-03-0.149E-04 d Force = 0.9220812E+01[ 0.922E+01, 0.922E+01] d Ewald = 0.9220812E+01-0.649E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.3904692E-03 (-0.1225089E-01) number of electron 1119.9999967 magnetization augmentation part 70.0600547 magnetization free energy = -0.135110376518E+04 energy without entropy= -0.135110376518E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2542478E-03 (-0.2986486E-03) number of electron 1119.9999967 magnetization augmentation part 70.0612826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0401 1.0401 free energy = -0.135110401943E+04 energy without entropy= -0.135110401943E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1757199E-04 (-0.7724223E-05) number of electron 1119.9999967 magnetization augmentation part 70.0607321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 1.0485 1.9723 free energy = -0.135110400185E+04 energy without entropy= -0.135110400185E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1483495E-05 (-0.4562974E-05) number of electron 1119.9999967 magnetization augmentation part 70.0607321 magnetization free energy = -0.135110400037E+04 energy without entropy= -0.135110400037E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3446 2 -42.6922 3 -43.3446 4 -42.7197 5 -42.8568 6 -43.0086 7 -42.6813 8 -42.6922 9 -42.6122 10 -42.7197 11 -42.8568 12 -42.9559 13 -43.0086 14 -42.6813 15 -42.6122 16 -42.9559 17 -98.0282 18 -98.7467 19 -98.6956 20 -98.1621 21 -98.0282 22 -98.5130 23 -98.7605 24 -98.7467 25 -98.6956 26 -98.1621 27 -98.8733 28 -98.5130 29 -98.7605 30 -98.5071 31 -98.8733 32 -98.5071 33 -77.6404 34 -77.8336 35 -77.8558 36 -77.1677 37 -78.8439 38 -77.6404 39 -78.0671 40 -78.4304 41 -78.2384 42 -78.4295 43 -77.6820 44 -78.2720 45 -78.3412 46 -77.4922 47 -78.3583 48 -78.0061 49 -77.9975 50 -77.8336 51 -78.2538 52 -78.3413 53 -77.8558 54 -78.1789 55 -78.5170 56 -78.2958 57 -78.2798 58 -77.8266 59 -77.1677 60 -77.8287 61 -78.0744 62 -78.5289 63 -78.5551 64 -78.8272 65 -78.6058 66 -78.3947 67 -78.4244 68 -78.1998 69 -78.8439 70 -78.7752 71 -79.1683 72 -78.5424 73 -78.6452 74 -78.9177 75 -78.1413 76 -78.0671 77 -78.4304 78 -78.0986 79 -78.2384 80 -78.4295 81 -77.6820 82 -78.4538 83 -78.2720 84 -78.3412 85 -77.4922 86 -78.3855 87 -78.3583 88 -78.0061 89 -77.9975 90 -78.5159 91 -78.2538 92 -78.3413 93 -78.1177 94 -78.1789 95 -78.5170 96 -78.2257 97 -78.2958 98 -78.2798 99 -77.8266 100 -78.3581 101 -77.8287 102 -78.0744 103 -77.8486 104 -78.5289 105 -78.7749 106 -78.4483 107 -78.8967 108 -78.5551 109 -78.8272 110 -78.6058 111 -78.7380 112 -78.3947 113 -78.4244 114 -78.1998 115 -79.0196 116 -78.7752 117 -79.1683 118 -79.1143 119 -78.5424 120 -78.6452 121 -78.9177 122 -78.6653 123 -78.1413 124 -78.6565 125 -78.0986 126 -78.4538 127 -78.3855 128 -78.5159 129 -78.1177 130 -78.2257 131 -78.3581 132 -77.8486 133 -78.7749 134 -78.4483 135 -78.8967 136 -78.7380 137 -79.0196 138 -79.1143 139 -78.6653 140 -78.6565 141 -42.5959 142 -42.1599 143 -41.8512 144 -42.1959 145 -41.8323 146 -42.0553 147 -41.4121 148 -41.5663 149 -42.3643 150 -42.3651 151 -41.7229 152 -41.8450 153 -41.8671 154 -42.0018 155 -41.7859 156 -41.2733 157 -42.5959 158 -42.0221 159 -42.3767 160 -42.1599 161 -42.0446 162 -42.3974 163 -41.5825 164 -42.1021 165 -42.8805 166 -42.0913 167 -42.0625 168 -41.8535 169 -41.6199 170 -42.2615 171 -41.8512 172 -42.5475 173 -42.1959 174 -42.1868 175 -41.4770 176 -43.0582 177 -42.1224 178 -40.9591 179 -41.8323 180 -42.0553 181 -41.4121 182 -41.8160 183 -41.5663 184 -42.3643 185 -42.3651 186 -42.3082 187 -41.7229 188 -41.8450 189 -41.8671 190 -42.3285 191 -42.0018 192 -41.7859 193 -41.2733 194 -42.4386 195 -42.0221 196 -42.3767 197 -42.5878 198 -42.0446 199 -42.3974 200 -42.7232 201 -41.5825 202 -42.1021 203 -42.8805 204 -42.1756 205 -42.0913 206 -42.0625 207 -41.8535 208 -41.9502 209 -41.6199 210 -42.2000 211 -42.2615 212 -42.2466 213 -42.5475 214 -42.1868 215 -41.4770 216 -43.0582 217 -42.1224 218 -40.9591 219 -41.8160 220 -42.3082 221 -42.3285 222 -42.4386 223 -42.5878 224 -42.7232 225 -42.1756 226 -41.9502 227 -42.2000 228 -42.2466 229 -39.1669 230 -38.5355 231 -38.7269 232 -38.6544 233 -38.7794 234 -39.1669 235 -39.0245 236 -38.5355 237 -38.7562 238 -38.7269 239 -38.6544 240 -38.7794 241 -38.7715 242 -39.0245 243 -38.7562 244 -38.7715 245 -96.5106 246 -96.3312 247 -96.9372 248 -96.6629 249 -96.7041 250 -96.5106 251 -97.3736 252 -96.3312 253 -97.2592 254 -96.9372 255 -96.6629 256 -96.7041 257 -96.1147 258 -97.3736 259 -97.2592 260 -96.1147 E-fermi : -3.3459 XC(G=0): -4.1985 alpha+bet : -3.4415 Fermi energy: -3.3459033106 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8725 2.00000 2 -31.8725 2.00000 3 -31.7438 2.00000 4 -31.7438 2.00000 5 -31.5102 2.00000 6 -31.5102 2.00000 7 -31.5009 2.00000 8 -31.5009 2.00000 9 -31.4907 2.00000 10 -31.4907 2.00000 11 -31.4553 2.00000 12 -31.4553 2.00000 13 -31.3752 2.00000 14 -31.3752 2.00000 15 -31.2565 2.00000 16 -31.2565 2.00000 17 -27.2570 2.00000 18 -27.2570 2.00000 19 -27.1825 2.00000 20 -27.1825 2.00000 21 -27.1459 2.00000 22 -27.1459 2.00000 23 -27.0324 2.00000 24 -27.0324 2.00000 25 -26.9241 2.00000 26 -26.9241 2.00000 27 -26.8468 2.00000 28 -26.8468 2.00000 29 -26.5122 2.00000 30 -26.5122 2.00000 31 -26.3589 2.00000 32 -26.3589 2.00000 33 -23.7982 2.00000 34 -23.7981 2.00000 35 -23.7887 2.00000 36 -23.7886 2.00000 37 -23.7485 2.00000 38 -23.7482 2.00000 39 -23.6500 2.00000 40 -23.6499 2.00000 41 -23.6418 2.00000 42 -23.6413 2.00000 43 -23.5677 2.00000 44 -23.5669 2.00000 45 -23.4890 2.00000 46 -23.4887 2.00000 47 -23.4606 2.00000 48 -23.4603 2.00000 49 -23.4233 2.00000 50 -23.4206 2.00000 51 -23.4168 2.00000 52 -23.4150 2.00000 53 -23.3641 2.00000 54 -23.3639 2.00000 55 -23.3137 2.00000 56 -23.3136 2.00000 57 -23.2748 2.00000 58 -23.2744 2.00000 59 -23.2014 2.00000 60 -23.2013 2.00000 61 -23.1824 2.00000 62 -23.1821 2.00000 63 -23.1767 2.00000 64 -23.1759 2.00000 65 -23.1550 2.00000 66 -23.1546 2.00000 67 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6.42613 17.31124 8.25108 -0.001301 -0.007859 0.004408 1.38810 5.33958 20.66991 0.011148 -0.000795 0.011621 8.67997 0.64635 10.67874 -0.015030 -0.016365 -0.002959 7.48149 10.69512 13.36809 0.000225 -0.005329 0.000356 -0.95517 15.21855 11.26155 -0.000184 -0.008787 -0.002489 7.14279 0.25851 10.60620 0.007130 0.009197 -0.003435 5.96293 10.87476 13.57032 0.000665 0.004769 -0.001952 -0.13381 14.49180 12.44371 0.009497 -0.005878 -0.015876 1.05738 8.47917 11.80002 0.002898 0.006261 -0.002397 6.72449 16.99661 13.82032 -0.002002 -0.002521 -0.000980 0.62844 1.17441 21.19053 -0.008767 -0.014714 0.007474 1.22314 8.32238 13.34460 -0.003754 0.004117 -0.000024 6.34401 16.91943 12.29600 -0.005927 0.001226 0.002452 0.95960 2.57382 20.58532 -0.002538 0.007409 -0.006691 2.15166 8.20531 8.99062 0.002260 0.002438 0.001399 2.71068 7.17463 7.93474 -0.002227 0.000715 0.002829 0.60916 24.34115 11.60582 -0.002416 -0.003868 -0.005985 5.78227 14.22979 13.80620 0.002659 -0.001893 -0.007307 0.29961 24.41667 13.13348 -0.009936 -0.003603 0.013181 6.30125 12.74479 13.73572 -0.007904 0.011158 -0.002157 5.07005 19.17868 18.42990 -0.001195 -0.005937 -0.000581 -0.09807 21.50221 19.92409 0.007168 -0.003997 0.003562 4.80273 20.75075 18.47351 0.000023 -0.001267 -0.003052 0.25507 19.88389 19.87938 0.008655 -0.001633 0.020309 5.92360 19.82349 11.23965 0.003577 -0.004838 -0.001423 1.85719 5.46228 14.08178 0.001545 0.009404 -0.002641 6.07937 13.18855 20.52632 -0.011757 0.009480 0.003497 0.61840 14.95939 17.76007 0.009760 0.008722 -0.004476 6.63262 21.10352 11.84490 0.000955 -0.002386 0.003791 1.07717 4.16045 13.63445 -0.003011 -0.003985 -0.004292 6.56393 14.68985 20.95221 -0.007872 -0.020403 -0.006660 -0.18561 14.31214 16.54075 0.007224 0.005809 -0.004655 1.53680 20.47888 16.64497 0.007912 -0.007907 -0.000171 6.06977 4.92031 8.79575 0.002251 -0.003880 -0.000902 1.52807 18.26134 19.71779 0.000871 0.000111 -0.013570 4.77936 10.34871 18.22781 -0.015483 -0.007319 -0.014105 0.64204 21.02242 17.83900 -0.002157 -0.014795 -0.007045 7.48069 4.57828 8.25108 -0.001301 -0.007859 0.004408 0.33354 18.07254 20.66991 0.011148 -0.000795 0.011621 6.25698 9.92680 18.48540 -0.002651 0.005445 -0.002240 6.42693 23.42807 13.36809 0.000225 -0.005329 0.000356 0.09939 2.48559 11.26155 -0.000184 -0.008787 -0.002489 -0.48718 11.58268 15.36103 0.011910 0.001585 -0.003836 4.90837 23.60771 13.57032 0.000665 0.004769 -0.001952 0.92075 1.75885 12.44371 0.009497 -0.005878 -0.015876 0.65644 12.60773 15.02887 0.004550 -0.009597 0.000331 0.00282 21.21212 11.80002 0.002898 0.006261 -0.002397 7.77905 4.26365 13.82032 -0.002002 -0.002521 -0.000980 -0.42612 13.90737 21.19053 -0.008767 -0.014714 0.007474 6.58459 14.57278 16.78528 0.001437 0.011698 0.000874 0.16858 21.05534 13.34460 -0.003754 0.004117 -0.000024 7.39856 4.18647 12.29600 -0.005927 0.001226 0.002452 -0.09495 15.30677 20.58532 -0.002538 0.007409 -0.006691 6.21562 13.06141 17.02560 0.007497 0.001673 0.004566 1.09710 20.93826 8.99062 0.002260 0.002438 0.001399 5.07005 17.47613 16.89334 -0.010565 0.004101 -0.000470 1.65613 19.90758 7.93474 -0.002227 0.000715 0.002829 3.62788 17.97793 17.29565 0.011383 -0.001304 -0.003286 6.83683 1.49683 13.80620 0.002659 -0.001893 -0.007307 7.35581 0.01184 13.73572 -0.007904 0.011158 -0.002157 6.12461 6.44573 18.42990 -0.001195 -0.005937 -0.000581 0.95649 8.76926 19.92409 0.007168 -0.003997 0.003562 5.85729 8.01780 18.47351 0.000023 -0.001267 -0.003052 1.30963 7.15093 19.87938 0.008655 -0.001633 0.020309 1.67296 2.22643 17.76007 0.009760 0.008722 -0.004476 0.86895 1.57919 16.54075 0.007224 0.005809 -0.004655 3.72480 23.08166 18.22781 -0.015483 -0.007319 -0.014105 5.20243 22.65976 18.48540 -0.002651 0.005445 -0.002240 -1.54174 24.31564 15.36103 0.011910 0.001585 -0.003836 -0.39811 25.34069 15.02887 0.004550 -0.009597 0.000331 7.63915 1.83982 16.78528 0.001437 0.011698 0.000874 7.27018 0.32845 17.02560 0.007497 0.001673 0.004566 6.12461 4.74317 16.89334 -0.010565 0.004101 -0.000470 4.68244 5.24497 17.29565 0.011383 -0.001304 -0.003286 8.86698 7.92955 9.18468 -0.004693 -0.005356 0.000907 4.73606 9.91670 10.30444 -0.003045 0.002423 -0.000574 5.80193 6.64647 14.10507 0.004653 0.001022 0.000069 1.90776 19.00485 11.17517 -0.000128 0.004297 0.004350 5.76485 2.54767 18.92922 -0.002591 -0.002313 -0.002317 7.81242 20.66251 9.18468 -0.004693 -0.005356 0.000907 -0.79971 17.43583 16.65625 0.003143 0.000256 0.003119 3.68150 22.64966 10.30444 -0.003045 0.002423 -0.000574 2.80541 15.68277 15.33679 -0.006651 0.003904 -0.000661 4.74737 19.37943 14.10507 0.004653 0.001022 0.000069 2.96232 6.27189 11.17517 -0.000128 0.004297 0.004350 4.71029 15.28062 18.92922 -0.002591 -0.002313 -0.002317 1.83592 12.68387 18.99115 0.004710 0.001859 -0.007369 0.25485 4.70287 16.65625 0.003143 0.000256 0.003119 3.85996 2.94982 15.33679 -0.006651 0.003904 -0.000661 0.78136 25.41682 18.99115 0.004710 0.001859 -0.007369 1.62776 9.72152 10.34207 0.000046 -0.003014 -0.001105 7.71257 10.27505 11.24679 0.002051 0.001596 -0.000107 3.07191 5.99398 15.64339 -0.006335 0.003443 0.001705 4.67130 19.65858 9.62105 -0.002759 0.005143 -0.006667 2.84990 3.61973 18.38663 0.003132 -0.006189 0.001531 0.57321 22.45447 10.34207 0.000046 -0.003014 -0.001105 5.97220 16.15000 15.52489 0.002034 0.002763 0.000858 6.65802 23.00800 11.24679 0.002051 0.001596 -0.000107 -0.15573 14.90779 14.52878 0.002207 -0.001754 -0.000741 2.01735 18.72693 15.64339 -0.006335 0.003443 0.001705 5.72586 6.92563 9.62105 -0.002759 0.005143 -0.006667 1.79534 16.35269 18.38663 0.003132 -0.006189 0.001531 4.56940 12.04622 20.00890 -0.000790 -0.004131 0.001550 7.02676 3.41705 15.52489 0.002034 0.002763 0.000858 0.89883 2.17483 14.52878 0.002207 -0.001754 -0.000741 3.51485 24.77918 20.00890 -0.000790 -0.004131 0.001550 ----------------------------------------------------------------------------------- total drift: -0.041858 -0.021754 -0.026520 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8275766924 eV energy without entropy= -1371.8275766924 energy(sigma->0) = -1371.82757669 d Force = 0.1945833E-03[ 0.268E-04, 0.362E-03] d Energy = 0.2170785E-03-0.225E-04 d Force = 0.1844215E+02[ 0.184E+02, 0.184E+02] d Ewald = 0.1844215E+02-0.534E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1027252E-02 (-0.2072849E-01) number of electron 1119.9999966 magnetization augmentation part 70.0610568 magnetization free energy = -0.135110502911E+04 energy without entropy= -0.135110502911E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4458361E-03 (-0.4964001E-03) number of electron 1119.9999966 magnetization augmentation part 70.0613368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9528 0.9528 free energy = -0.135110547494E+04 energy without entropy= -0.135110547494E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2358653E-04 (-0.1036075E-04) number of electron 1119.9999966 magnetization augmentation part 70.0612193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 1.0472 1.6883 free energy = -0.135110545136E+04 energy without entropy= -0.135110545136E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3182635E-05 (-0.7738783E-05) number of electron 1119.9999966 magnetization augmentation part 70.0612193 magnetization free energy = -0.135110544817E+04 energy without entropy= -0.135110544817E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3460 2 -42.6934 3 -43.3460 4 -42.7195 5 -42.8576 6 -43.0089 7 -42.6818 8 -42.6934 9 -42.6127 10 -42.7195 11 -42.8576 12 -42.9559 13 -43.0089 14 -42.6818 15 -42.6127 16 -42.9559 17 -98.0287 18 -98.7483 19 -98.6956 20 -98.1606 21 -98.0287 22 -98.5123 23 -98.7613 24 -98.7483 25 -98.6956 26 -98.1606 27 -98.8730 28 -98.5123 29 -98.7613 30 -98.5066 31 -98.8730 32 -98.5066 33 -77.6398 34 -77.8334 35 -77.8561 36 -77.1713 37 -78.8465 38 -77.6398 39 -78.0676 40 -78.4308 41 -78.2399 42 -78.4322 43 -77.6823 44 -78.2733 45 -78.3407 46 -77.4875 47 -78.3589 48 -78.0053 49 -77.9982 50 -77.8334 51 -78.2539 52 -78.3402 53 -77.8561 54 -78.1770 55 -78.5180 56 -78.2968 57 -78.2804 58 -77.8272 59 -77.1713 60 -77.8306 61 -78.0775 62 -78.5291 63 -78.5560 64 -78.8276 65 -78.6055 66 -78.3949 67 -78.4233 68 -78.1976 69 -78.8465 70 -78.7761 71 -79.1713 72 -78.5436 73 -78.6460 74 -78.9166 75 -78.1419 76 -78.0676 77 -78.4308 78 -78.0986 79 -78.2399 80 -78.4322 81 -77.6823 82 -78.4527 83 -78.2733 84 -78.3407 85 -77.4875 86 -78.3849 87 -78.3589 88 -78.0053 89 -77.9982 90 -78.5158 91 -78.2539 92 -78.3402 93 -78.1172 94 -78.1770 95 -78.5180 96 -78.2248 97 -78.2968 98 -78.2804 99 -77.8272 100 -78.3586 101 -77.8306 102 -78.0775 103 -77.8486 104 -78.5291 105 -78.7768 106 -78.4475 107 -78.8975 108 -78.5560 109 -78.8276 110 -78.6055 111 -78.7377 112 -78.3949 113 -78.4233 114 -78.1976 115 -79.0203 116 -78.7761 117 -79.1713 118 -79.1154 119 -78.5436 120 -78.6460 121 -78.9166 122 -78.6636 123 -78.1419 124 -78.6569 125 -78.0986 126 -78.4527 127 -78.3849 128 -78.5158 129 -78.1172 130 -78.2248 131 -78.3586 132 -77.8486 133 -78.7768 134 -78.4475 135 -78.8975 136 -78.7377 137 -79.0203 138 -79.1154 139 -78.6636 140 -78.6569 141 -42.5998 142 -42.1637 143 -41.8499 144 -42.1944 145 -41.8347 146 -42.0554 147 -41.4100 148 -41.5674 149 -42.3643 150 -42.3659 151 -41.7217 152 -41.8479 153 -41.8633 154 -42.0025 155 -41.7829 156 -41.2728 157 -42.5998 158 -42.0242 159 -42.3822 160 -42.1637 161 -42.0443 162 -42.4020 163 -41.5834 164 -42.1036 165 -42.8792 166 -42.0916 167 -42.0625 168 -41.8510 169 -41.6202 170 -42.2631 171 -41.8499 172 -42.5504 173 -42.1944 174 -42.1898 175 -41.4751 176 -43.0610 177 -42.1218 178 -40.9595 179 -41.8347 180 -42.0554 181 -41.4100 182 -41.8125 183 -41.5674 184 -42.3643 185 -42.3659 186 -42.3074 187 -41.7217 188 -41.8479 189 -41.8633 190 -42.3305 191 -42.0025 192 -41.7829 193 -41.2728 194 -42.4387 195 -42.0242 196 -42.3822 197 -42.5907 198 -42.0443 199 -42.4020 200 -42.7257 201 -41.5834 202 -42.1036 203 -42.8792 204 -42.1730 205 -42.0916 206 -42.0625 207 -41.8510 208 -41.9509 209 -41.6202 210 -42.1996 211 -42.2631 212 -42.2499 213 -42.5504 214 -42.1898 215 -41.4751 216 -43.0610 217 -42.1218 218 -40.9595 219 -41.8125 220 -42.3074 221 -42.3305 222 -42.4387 223 -42.5907 224 -42.7257 225 -42.1730 226 -41.9509 227 -42.1996 228 -42.2499 229 -39.1672 230 -38.5360 231 -38.7280 232 -38.6555 233 -38.7787 234 -39.1672 235 -39.0246 236 -38.5360 237 -38.7567 238 -38.7280 239 -38.6555 240 -38.7787 241 -38.7711 242 -39.0246 243 -38.7567 244 -38.7711 245 -96.5113 246 -96.3319 247 -96.9373 248 -96.6623 249 -96.7045 250 -96.5113 251 -97.3739 252 -96.3319 253 -97.2588 254 -96.9373 255 -96.6623 256 -96.7045 257 -96.1135 258 -97.3739 259 -97.2588 260 -96.1135 E-fermi : -3.3464 XC(G=0): -4.2021 alpha+bet : -3.4415 Fermi energy: -3.3464363186 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8729 2.00000 2 -31.8729 2.00000 3 -31.7439 2.00000 4 -31.7439 2.00000 5 -31.5096 2.00000 6 -31.5096 2.00000 7 -31.5003 2.00000 8 -31.5003 2.00000 9 -31.4911 2.00000 10 -31.4911 2.00000 11 -31.4564 2.00000 12 -31.4564 2.00000 13 -31.3763 2.00000 14 -31.3763 2.00000 15 -31.2570 2.00000 16 -31.2570 2.00000 17 -27.2571 2.00000 18 -27.2571 2.00000 19 -27.1834 2.00000 20 -27.1834 2.00000 21 -27.1466 2.00000 22 -27.1466 2.00000 23 -27.0331 2.00000 24 -27.0331 2.00000 25 -26.9238 2.00000 26 -26.9238 2.00000 27 -26.8470 2.00000 28 -26.8470 2.00000 29 -26.5110 2.00000 30 -26.5110 2.00000 31 -26.3600 2.00000 32 -26.3600 2.00000 33 -23.8013 2.00000 34 -23.8012 2.00000 35 -23.7919 2.00000 36 -23.7918 2.00000 37 -23.7487 2.00000 38 -23.7484 2.00000 39 -23.6514 2.00000 40 -23.6514 2.00000 41 -23.6399 2.00000 42 -23.6394 2.00000 43 -23.5686 2.00000 44 -23.5678 2.00000 45 -23.4891 2.00000 46 -23.4888 2.00000 47 -23.4647 2.00000 48 -23.4644 2.00000 49 -23.4236 2.00000 50 -23.4215 2.00000 51 -23.4153 2.00000 52 -23.4141 2.00000 53 -23.3647 2.00000 54 -23.3645 2.00000 55 -23.3123 2.00000 56 -23.3122 2.00000 57 -23.2765 2.00000 58 -23.2761 2.00000 59 -23.2020 2.00000 60 -23.2019 2.00000 61 -23.1818 2.00000 62 -23.1816 2.00000 63 -23.1756 2.00000 64 -23.1749 2.00000 65 -23.1551 2.00000 66 -23.1548 2.00000 67 -23.1113 2.00000 68 -23.1108 2.00000 69 -23.0874 2.00000 70 -23.0870 2.00000 71 -23.0317 2.00000 72 -23.0314 2.00000 73 -23.0105 2.00000 74 -23.0098 2.00000 75 -22.9765 2.00000 76 -22.9761 2.00000 77 -22.9690 2.00000 78 -22.9689 2.00000 79 -22.9663 2.00000 80 -22.9661 2.00000 81 -22.9570 2.00000 82 -22.9566 2.00000 83 -22.9101 2.00000 84 -22.9090 2.00000 85 -22.9043 2.00000 86 -22.9035 2.00000 87 -22.8973 2.00000 88 -22.8968 2.00000 89 -22.8744 2.00000 90 -22.8744 2.00000 91 -22.8599 2.00000 92 -22.8598 2.00000 93 -22.8044 2.00000 94 -22.8044 2.00000 95 -22.7776 2.00000 96 -22.7776 2.00000 97 -22.7521 2.00000 98 -22.7515 2.00000 99 -22.7409 2.00000 100 -22.7399 2.00000 101 -22.7279 2.00000 102 -22.7277 2.00000 103 -22.7103 2.00000 104 -22.7097 2.00000 105 -22.6713 2.00000 106 -22.6712 2.00000 107 -22.6345 2.00000 108 -22.6345 2.00000 109 -22.6223 2.00000 110 -22.6223 2.00000 111 -22.5558 2.00000 112 -22.5558 2.00000 113 -22.4425 2.00000 114 -22.4425 2.00000 115 -22.2782 2.00000 116 -22.2782 2.00000 117 -22.2122 2.00000 118 -22.2122 2.00000 119 -22.2058 2.00000 120 -22.2058 2.00000 121 -22.1778 2.00000 122 -22.1778 2.00000 123 -22.0846 2.00000 124 -22.0846 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-0.015794 -0.000748 7.48175 10.69554 13.36798 0.002740 -0.006425 -0.001275 -0.95518 15.21754 11.26160 -0.004968 -0.004934 -0.002967 7.14202 0.25903 10.60670 -0.000748 0.004168 -0.001497 5.96325 10.87493 13.57007 0.003751 0.005626 0.000736 -0.13350 14.49062 12.44305 0.009095 -0.006356 -0.008283 1.05733 8.47950 11.79981 0.003007 0.007322 -0.003188 6.72458 16.99682 13.82024 -0.001838 -0.003048 0.001864 0.62810 1.17374 21.19050 -0.008380 -0.010912 0.007696 1.22225 8.32276 13.34460 -0.003486 0.003532 -0.001600 6.34376 16.91940 12.29616 -0.004454 0.002927 0.002837 0.95977 2.57380 20.58553 -0.003580 -0.000359 -0.004602 2.15129 8.20533 8.98999 0.001747 0.000298 0.000897 2.70977 7.17441 7.93416 0.000879 -0.000016 -0.000514 0.60884 24.34115 11.60603 -0.001832 -0.000881 0.000153 5.78241 14.23023 13.80516 0.002338 0.002238 -0.004733 0.29947 24.41691 13.13410 -0.007357 -0.001661 0.007874 6.30086 12.74522 13.73617 -0.005525 0.008394 -0.001035 5.07047 19.17861 18.42982 -0.001506 -0.000885 0.001069 -0.09730 21.50154 19.92460 0.008557 0.004970 0.007933 4.80361 20.75102 18.47284 -0.002839 -0.000275 -0.004142 0.25516 19.88347 19.87959 0.009292 -0.004367 0.020843 5.92328 19.82321 11.23937 -0.000317 -0.004312 -0.005976 1.85724 5.46257 14.08165 0.000196 0.007243 -0.002838 6.07934 13.18898 20.52667 -0.005695 0.008214 0.001199 0.61877 14.95940 17.76000 0.004289 0.000437 -0.003664 6.63233 21.10340 11.84470 -0.000621 -0.001635 0.002087 1.07744 4.16045 13.63369 -0.001958 -0.001523 -0.002832 6.56377 14.68955 20.95242 -0.005171 -0.011805 -0.004549 -0.18519 14.31246 16.54075 0.005416 0.003130 -0.004304 1.53691 20.47908 16.64635 0.007163 -0.002763 0.000118 6.06974 4.92021 8.79495 -0.003316 0.004551 0.003072 1.52784 18.26023 19.71764 -0.002402 0.002460 -0.009594 4.77814 10.34742 18.22670 -0.014252 -0.006392 -0.012978 0.64160 21.02266 17.83959 -0.003178 -0.013631 -0.004942 7.48094 4.57837 8.25071 -0.006955 -0.010082 0.006491 0.33338 18.07198 20.67016 0.009572 -0.003613 0.012155 6.25651 9.92755 18.48572 -0.006031 0.006543 -0.002735 6.42719 23.42850 13.36798 0.002740 -0.006425 -0.001275 0.09938 2.48459 11.26160 -0.004968 -0.004934 -0.002967 -0.48664 11.58234 15.36089 0.004227 0.002849 -0.000715 4.90869 23.60789 13.57007 0.003751 0.005626 0.000736 0.92106 1.75767 12.44305 0.009095 -0.006356 -0.008283 0.65701 12.60752 15.02933 0.004832 -0.003890 0.000793 0.00277 21.21245 11.79981 0.003007 0.007322 -0.003188 7.77914 4.26387 13.82024 -0.001838 -0.003048 0.001864 -0.42646 13.90670 21.19050 -0.008380 -0.010912 0.007696 6.58472 14.57333 16.78519 -0.000255 0.004679 0.002118 0.16769 21.05571 13.34460 -0.003486 0.003532 -0.001600 7.39832 4.18645 12.29616 -0.004454 0.002927 0.002837 -0.09479 15.30676 20.58553 -0.003580 -0.000359 -0.004602 6.21581 13.06138 17.02567 0.003127 -0.000993 -0.001516 1.09673 20.93829 8.98999 0.001747 0.000298 0.000897 5.06948 17.47627 16.89322 -0.009336 0.004818 0.003166 1.65521 19.90737 7.93416 0.000879 -0.000016 -0.000514 3.62804 17.97840 17.29575 -0.000906 0.001048 -0.005167 6.83697 1.49728 13.80516 0.002338 0.002238 -0.004733 7.35542 0.01226 13.73617 -0.005525 0.008394 -0.001035 6.12503 6.44565 18.42982 -0.001506 -0.000885 0.001069 0.95725 8.76858 19.92460 0.008557 0.004970 0.007933 5.85817 8.01806 18.47284 -0.002839 -0.000275 -0.004142 1.30972 7.15052 19.87959 0.009292 -0.004367 0.020843 1.67333 2.22645 17.76000 0.004289 0.000437 -0.003664 0.86937 1.57950 16.54075 0.005416 0.003130 -0.004304 3.72359 23.08037 18.22670 -0.014252 -0.006392 -0.012978 5.20195 22.66051 18.48572 -0.006031 0.006543 -0.002735 -1.54120 24.31530 15.36089 0.004227 0.002849 -0.000715 -0.39755 25.34047 15.02933 0.004832 -0.003890 0.000793 7.63928 1.84037 16.78519 -0.000255 0.004679 0.002118 7.27037 0.32842 17.02567 0.003127 -0.000993 -0.001516 6.12404 4.74332 16.89322 -0.009336 0.004818 0.003166 4.68260 5.24544 17.29575 -0.000906 0.001048 -0.005167 8.86671 7.92963 9.18435 -0.004611 -0.005754 0.000819 4.73580 9.91698 10.30401 -0.002738 0.002318 -0.000146 5.80186 6.64651 14.10529 0.005017 0.001280 0.000557 1.90764 19.00512 11.17498 -0.000405 0.003817 0.003236 5.76503 2.54760 18.92941 -0.002567 -0.002371 -0.001844 7.81215 20.66259 9.18435 -0.004611 -0.005754 0.000819 -0.79963 17.43537 16.65632 0.003403 0.001205 0.002641 3.68124 22.64993 10.30401 -0.002738 0.002318 -0.000146 2.80534 15.68285 15.33695 -0.006769 0.003191 -0.000356 4.74730 19.37946 14.10529 0.005017 0.001280 0.000557 2.96220 6.27217 11.17498 -0.000405 0.003817 0.003236 4.71047 15.28056 18.92941 -0.002567 -0.002371 -0.001844 1.83612 12.68386 18.99147 0.004974 0.002024 -0.007092 0.25493 4.70241 16.65632 0.003403 0.001205 0.002641 3.85990 2.94990 15.33695 -0.006769 0.003191 -0.000356 0.78156 25.41681 18.99147 0.004974 0.002024 -0.007092 1.62751 9.72162 10.34172 0.000830 -0.002329 -0.001124 7.71241 10.27495 11.24659 0.002324 0.002620 0.000299 3.07155 5.99428 15.64400 -0.006060 0.002424 0.001710 4.67101 19.65889 9.62042 -0.002849 0.004624 -0.006195 2.85036 3.61933 18.38721 0.001234 -0.006451 -0.000508 0.57295 22.45457 10.34172 0.000830 -0.002329 -0.001124 5.97208 16.15008 15.52494 0.002038 0.003597 0.000359 6.65785 23.00790 11.24659 0.002324 0.002620 0.000299 -0.15571 14.90768 14.52866 0.002679 -0.001233 -0.001344 2.01699 18.72724 15.64400 -0.006060 0.002424 0.001710 5.72557 6.92593 9.62042 -0.002849 0.004624 -0.006195 1.79581 16.35228 18.38721 0.001234 -0.006451 -0.000508 4.56967 12.04625 20.00931 -0.000473 -0.002740 0.002218 7.02664 3.41713 15.52494 0.002038 0.003597 0.000359 0.89885 2.17472 14.52866 0.002679 -0.001233 -0.001344 3.51511 24.77921 20.00931 -0.000473 -0.002740 0.002218 ----------------------------------------------------------------------------------- total drift: -0.040040 -0.035150 -0.031314 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8284606115 eV energy without entropy= -1371.8284606115 energy(sigma->0) = -1371.82846061 d Force = 0.8032011E-03[ 0.627E-03, 0.979E-03] d Energy = 0.8839191E-03-0.807E-04 d Force = 0.1986874E+02[ 0.199E+02, 0.199E+02] d Ewald = 0.1986874E+02-0.249E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000884 1 .order -0.000803 -0.000979 -0.000627 (g-gl).g = 0.312E-02 g.g = 0.323E-02 gl.gl = 0.351E-02 g(Force) = 0.323E-02 g(Stress)= 0.000E+00 ortho = 0.126E-03 gamma = 0.88986 trial = 0.29351 opt step = 0.45923 (harmonic = 0.81544) maximal distance =0.00216480 next E = -1371.828652 (d E = -0.00108) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.5410607E-03 (-0.6636992E-02) number of electron 1119.9999966 magnetization augmentation part 70.0614996 magnetization free energy = -0.135110599242E+04 energy without entropy= -0.135110599242E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1412507E-03 (-0.1605526E-03) number of electron 1119.9999966 magnetization augmentation part 70.0615920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9775 0.9775 free energy = -0.135110613367E+04 energy without entropy= -0.135110613367E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.8286079E-05 (-0.3344720E-05) number of electron 1119.9999966 magnetization augmentation part 70.0615920 magnetization free energy = -0.135110612538E+04 energy without entropy= -0.135110612538E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3466 2 -42.6941 3 -43.3466 4 -42.7193 5 -42.8580 6 -43.0090 7 -42.6819 8 -42.6941 9 -42.6128 10 -42.7193 11 -42.8580 12 -42.9559 13 -43.0090 14 -42.6819 15 -42.6128 16 -42.9559 17 -98.0292 18 -98.7488 19 -98.6959 20 -98.1600 21 -98.0292 22 -98.5125 23 -98.7617 24 -98.7488 25 -98.6959 26 -98.1600 27 -98.8729 28 -98.5125 29 -98.7617 30 -98.5063 31 -98.8729 32 -98.5063 33 -77.6411 34 -77.8323 35 -77.8568 36 -77.1725 37 -78.8479 38 -77.6411 39 -78.0684 40 -78.4306 41 -78.2417 42 -78.4336 43 -77.6845 44 -78.2731 45 -78.3397 46 -77.4853 47 -78.3597 48 -78.0057 49 -77.9969 50 -77.8323 51 -78.2551 52 -78.3390 53 -77.8568 54 -78.1742 55 -78.5180 56 -78.2965 57 -78.2802 58 -77.8267 59 -77.1725 60 -77.8312 61 -78.0805 62 -78.5288 63 -78.5558 64 -78.8279 65 -78.6063 66 -78.3958 67 -78.4229 68 -78.1958 69 -78.8479 70 -78.7766 71 -79.1739 72 -78.5436 73 -78.6466 74 -78.9158 75 -78.1428 76 -78.0684 77 -78.4306 78 -78.0984 79 -78.2417 80 -78.4336 81 -77.6845 82 -78.4514 83 -78.2731 84 -78.3397 85 -77.4853 86 -78.3853 87 -78.3597 88 -78.0057 89 -77.9969 90 -78.5153 91 -78.2551 92 -78.3390 93 -78.1151 94 -78.1742 95 -78.5180 96 -78.2254 97 -78.2965 98 -78.2802 99 -77.8267 100 -78.3596 101 -77.8312 102 -78.0805 103 -77.8494 104 -78.5288 105 -78.7782 106 -78.4468 107 -78.8975 108 -78.5558 109 -78.8279 110 -78.6063 111 -78.7375 112 -78.3958 113 -78.4229 114 -78.1958 115 -79.0208 116 -78.7766 117 -79.1739 118 -79.1163 119 -78.5436 120 -78.6466 121 -78.9158 122 -78.6620 123 -78.1428 124 -78.6577 125 -78.0984 126 -78.4514 127 -78.3853 128 -78.5153 129 -78.1151 130 -78.2254 131 -78.3596 132 -77.8494 133 -78.7782 134 -78.4468 135 -78.8975 136 -78.7375 137 -79.0208 138 -79.1163 139 -78.6620 140 -78.6577 141 -42.6014 142 -42.1663 143 -41.8489 144 -42.1936 145 -41.8364 146 -42.0555 147 -41.4086 148 -41.5679 149 -42.3641 150 -42.3664 151 -41.7206 152 -41.8496 153 -41.8616 154 -42.0035 155 -41.7814 156 -41.2730 157 -42.6014 158 -42.0254 159 -42.3850 160 -42.1663 161 -42.0437 162 -42.4045 163 -41.5841 164 -42.1044 165 -42.8788 166 -42.0916 167 -42.0626 168 -41.8494 169 -41.6202 170 -42.2640 171 -41.8489 172 -42.5519 173 -42.1936 174 -42.1913 175 -41.4739 176 -43.0626 177 -42.1216 178 -40.9600 179 -41.8364 180 -42.0555 181 -41.4086 182 -41.8103 183 -41.5679 184 -42.3641 185 -42.3664 186 -42.3069 187 -41.7206 188 -41.8496 189 -41.8616 190 -42.3314 191 -42.0035 192 -41.7814 193 -41.2730 194 -42.4387 195 -42.0254 196 -42.3850 197 -42.5921 198 -42.0437 199 -42.4045 200 -42.7272 201 -41.5841 202 -42.1044 203 -42.8788 204 -42.1717 205 -42.0916 206 -42.0626 207 -41.8494 208 -41.9514 209 -41.6202 210 -42.1992 211 -42.2640 212 -42.2521 213 -42.5519 214 -42.1913 215 -41.4739 216 -43.0626 217 -42.1216 218 -40.9600 219 -41.8103 220 -42.3069 221 -42.3314 222 -42.4387 223 -42.5921 224 -42.7272 225 -42.1717 226 -41.9514 227 -42.1992 228 -42.2521 229 -39.1674 230 -38.5364 231 -38.7288 232 -38.6561 233 -38.7782 234 -39.1674 235 -39.0247 236 -38.5364 237 -38.7569 238 -38.7288 239 -38.6561 240 -38.7782 241 -38.7708 242 -39.0247 243 -38.7569 244 -38.7708 245 -96.5118 246 -96.3323 247 -96.9373 248 -96.6622 249 -96.7048 250 -96.5118 251 -97.3740 252 -96.3323 253 -97.2584 254 -96.9373 255 -96.6622 256 -96.7048 257 -96.1127 258 -97.3740 259 -97.2584 260 -96.1127 E-fermi : -3.3466 XC(G=0): -4.2026 alpha+bet : -3.4415 Fermi energy: -3.3466150478 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8731 2.00000 2 -31.8731 2.00000 3 -31.7441 2.00000 4 -31.7441 2.00000 5 -31.5092 2.00000 6 -31.5092 2.00000 7 -31.5000 2.00000 8 -31.5000 2.00000 9 -31.4913 2.00000 10 -31.4913 2.00000 11 -31.4571 2.00000 12 -31.4571 2.00000 13 -31.3769 2.00000 14 -31.3769 2.00000 15 -31.2574 2.00000 16 -31.2574 2.00000 17 -27.2571 2.00000 18 -27.2571 2.00000 19 -27.1839 2.00000 20 -27.1839 2.00000 21 -27.1468 2.00000 22 -27.1468 2.00000 23 -27.0336 2.00000 24 -27.0335 2.00000 25 -26.9236 2.00000 26 -26.9236 2.00000 27 -26.8472 2.00000 28 -26.8472 2.00000 29 -26.5103 2.00000 30 -26.5103 2.00000 31 -26.3607 2.00000 32 -26.3607 2.00000 33 -23.8033 2.00000 34 -23.8032 2.00000 35 -23.7938 2.00000 36 -23.7936 2.00000 37 -23.7487 2.00000 38 -23.7484 2.00000 39 -23.6523 2.00000 40 -23.6523 2.00000 41 -23.6387 2.00000 42 -23.6383 2.00000 43 -23.5691 2.00000 44 -23.5682 2.00000 45 -23.4891 2.00000 46 -23.4888 2.00000 47 -23.4669 2.00000 48 -23.4666 2.00000 49 -23.4240 2.00000 50 -23.4223 2.00000 51 -23.4142 2.00000 52 -23.4134 2.00000 53 -23.3650 2.00000 54 -23.3648 2.00000 55 -23.3114 2.00000 56 -23.3113 2.00000 57 -23.2774 2.00000 58 -23.2771 2.00000 59 -23.2022 2.00000 60 -23.2020 2.00000 61 -23.1816 2.00000 62 -23.1813 2.00000 63 -23.1748 2.00000 64 -23.1741 2.00000 65 -23.1555 2.00000 66 -23.1551 2.00000 67 -23.1116 2.00000 68 -23.1111 2.00000 69 -23.0877 2.00000 70 -23.0873 2.00000 71 -23.0313 2.00000 72 -23.0310 2.00000 73 -23.0110 2.00000 74 -23.0103 2.00000 75 -22.9767 2.00000 76 -22.9764 2.00000 77 -22.9691 2.00000 78 -22.9690 2.00000 79 -22.9658 2.00000 80 -22.9655 2.00000 81 -22.9573 2.00000 82 -22.9569 2.00000 83 -22.9114 2.00000 84 -22.9105 2.00000 85 -22.9045 2.00000 86 -22.9039 2.00000 87 -22.8975 2.00000 88 -22.8970 2.00000 89 -22.8746 2.00000 90 -22.8746 2.00000 91 -22.8599 2.00000 92 -22.8598 2.00000 93 -22.8051 2.00000 94 -22.8051 2.00000 95 -22.7790 2.00000 96 -22.7790 2.00000 97 -22.7514 2.00000 98 -22.7507 2.00000 99 -22.7403 2.00000 100 -22.7394 2.00000 101 -22.7275 2.00000 102 -22.7273 2.00000 103 -22.7093 2.00000 104 -22.7087 2.00000 105 -22.6711 2.00000 106 -22.6710 2.00000 107 -22.6350 2.00000 108 -22.6349 2.00000 109 -22.6226 2.00000 110 -22.6225 2.00000 111 -22.5568 2.00000 112 -22.5568 2.00000 113 -22.4415 2.00000 114 -22.4415 2.00000 115 -22.2791 2.00000 116 -22.2791 2.00000 117 -22.2116 2.00000 118 -22.2116 2.00000 119 -22.2064 2.00000 120 -22.2064 2.00000 121 -22.1770 2.00000 122 -22.1770 2.00000 123 -22.0850 2.00000 124 -22.0850 2.00000 125 -17.0054 2.00000 126 -17.0054 2.00000 127 -16.8580 2.00000 128 -16.8580 2.00000 129 -16.5980 2.00000 130 -16.5980 2.00000 131 -16.3502 2.00000 132 -16.3502 2.00000 133 -16.2496 2.00000 134 -16.2496 2.00000 135 -16.1769 2.00000 136 -16.1768 2.00000 137 -15.9367 2.00000 138 -15.9367 2.00000 139 -15.7657 2.00000 140 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0.000544 -0.006880 -0.001178 4.56982 12.04627 20.00954 -0.000351 -0.002056 0.002626 7.02657 3.41718 15.52497 0.001885 0.004150 0.000073 0.89886 2.17466 14.52860 0.002715 -0.000965 -0.001524 3.51526 24.77922 20.00954 -0.000351 -0.002056 0.002626 ----------------------------------------------------------------------------------- total drift: -0.025553 -0.023571 -0.013578 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8288190984 eV energy without entropy= -1371.8288190984 energy(sigma->0) = -1371.82881910 d Force = 0.3265685E-03[ 0.299E-03, 0.354E-03] d Energy = 0.3584869E-03-0.319E-04 d Force = 0.1122012E+02[ 0.112E+02, 0.112E+02] d Ewald = 0.1122012E+02-0.125E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5296605E-03 (-0.2616937E-01) number of electron 1119.9999965 magnetization augmentation part 70.0620896 magnetization free energy = -0.135110666333E+04 energy without entropy= -0.135110666333E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5380152E-03 (-0.6060848E-03) number of electron 1119.9999965 magnetization augmentation part 70.0622875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9776 0.9776 free energy = -0.135110720134E+04 energy without entropy= -0.135110720134E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2888148E-04 (-0.1364377E-04) number of electron 1119.9999965 magnetization augmentation part 70.0621659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 1.0480 1.7213 free energy = -0.135110717246E+04 energy without entropy= -0.135110717246E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6232294E-05 (-0.8948470E-05) number of electron 1119.9999965 magnetization augmentation part 70.0621659 magnetization free energy = -0.135110716623E+04 energy without entropy= -0.135110716623E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3484 2 -42.6962 3 -43.3484 4 -42.7191 5 -42.8590 6 -43.0097 7 -42.6822 8 -42.6962 9 -42.6132 10 -42.7191 11 -42.8590 12 -42.9560 13 -43.0097 14 -42.6822 15 -42.6132 16 -42.9560 17 -98.0302 18 -98.7509 19 -98.6964 20 -98.1587 21 -98.0302 22 -98.5126 23 -98.7630 24 -98.7509 25 -98.6964 26 -98.1587 27 -98.8725 28 -98.5126 29 -98.7630 30 -98.5056 31 -98.8725 32 -98.5056 33 -77.6398 34 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-41.2718 194 -42.4389 195 -42.0279 196 -42.3920 197 -42.5955 198 -42.0436 199 -42.4103 200 -42.7298 201 -41.5856 202 -42.1069 203 -42.8766 204 -42.1685 205 -42.0927 206 -42.0633 207 -41.8466 208 -41.9517 209 -41.6209 210 -42.1993 211 -42.2659 212 -42.2560 213 -42.5554 214 -42.1950 215 -41.4720 216 -43.0659 217 -42.1211 218 -40.9607 219 -41.8066 220 -42.3060 221 -42.3338 222 -42.4389 223 -42.5955 224 -42.7298 225 -42.1685 226 -41.9517 227 -42.1993 228 -42.2560 229 -39.1679 230 -38.5376 231 -38.7311 232 -38.6581 233 -38.7767 234 -39.1679 235 -39.0253 236 -38.5376 237 -38.7578 238 -38.7311 239 -38.6581 240 -38.7767 241 -38.7701 242 -39.0253 243 -38.7578 244 -38.7701 245 -96.5130 246 -96.3336 247 -96.9382 248 -96.6615 249 -96.7052 250 -96.5130 251 -97.3747 252 -96.3336 253 -97.2584 254 -96.9382 255 -96.6615 256 -96.7052 257 -96.1111 258 -97.3747 259 -97.2584 260 -96.1111 E-fermi : -3.3473 XC(G=0): -4.2055 alpha+bet : -3.4415 Fermi energy: -3.3472529863 k-point 1 : 0.0000 0.0000 0.0000 band 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14.57426 16.78504 -0.003302 -0.007562 0.004325 0.16619 21.05635 13.34460 -0.002820 0.002691 -0.004196 7.39791 4.18641 12.29642 -0.001881 0.005729 0.003379 -0.09452 15.30673 20.58589 -0.005332 -0.013562 -0.000996 6.21613 13.06132 17.02578 -0.004347 -0.005500 -0.011877 1.09611 20.93833 8.98893 0.000836 -0.003493 -0.000081 5.06851 17.47651 16.89302 -0.007518 0.005936 0.009432 1.65367 19.90701 7.93318 0.005788 -0.001470 -0.006221 3.62831 17.97919 17.29594 -0.022006 0.005104 -0.008343 6.83722 1.49803 13.80341 0.001754 0.008894 -0.000515 7.35477 0.01298 13.73692 -0.001463 0.003628 0.000949 6.12574 6.44553 18.42967 -0.002137 0.007785 0.004089 0.95856 8.76743 19.92547 0.011020 0.020238 0.015525 5.85968 8.01852 18.47169 -0.007645 0.001509 -0.005932 1.30986 7.14981 19.87995 0.010350 -0.009267 0.021775 1.67395 2.22647 17.75988 -0.004927 -0.013753 -0.002241 0.87008 1.58003 16.54076 0.002301 -0.001623 -0.003754 3.72153 23.07819 18.22483 -0.012126 -0.004822 -0.011148 5.20116 22.66178 18.48626 -0.011924 0.008523 -0.003629 -1.54028 24.31471 15.36066 -0.008855 0.004902 0.004999 -0.39659 25.34011 15.03013 0.005439 0.005590 0.001979 7.63950 1.84130 16.78504 -0.003302 -0.007562 0.004325 7.27069 0.32837 17.02578 -0.004347 -0.005500 -0.011877 6.12307 4.74356 16.89302 -0.007518 0.005936 0.009432 4.68287 5.24623 17.29594 -0.022006 0.005104 -0.008343 8.86624 7.92977 9.18378 -0.005101 -0.006948 0.001777 4.73536 9.91745 10.30328 -0.001669 0.001953 0.000405 5.80175 6.64658 14.10566 0.005160 0.001348 0.001076 1.90742 19.00558 11.17465 -0.001048 0.003736 0.001586 5.76534 2.54750 18.92974 -0.001199 -0.001569 -0.001209 7.81168 20.66272 9.18378 -0.005101 -0.006948 0.001777 -0.79949 17.43458 16.65646 0.003702 0.002375 0.002880 3.68080 22.65040 10.30328 -0.001669 0.001953 0.000405 2.80523 15.68298 15.33724 -0.007077 0.002374 0.000444 4.74719 19.37953 14.10566 0.005160 0.001348 0.001076 2.96198 6.27263 11.17465 -0.001048 0.003736 0.001586 4.71078 15.28045 18.92974 -0.001199 -0.001569 -0.001209 1.83648 12.68383 18.99202 0.006263 0.002154 -0.006395 0.25507 4.70163 16.65646 0.003702 0.002375 0.002880 3.85979 2.95003 15.33724 -0.007077 0.002374 0.000444 0.78192 25.41679 18.99202 0.006263 0.002154 -0.006395 1.62708 9.72178 10.34112 0.001942 -0.002080 -0.001153 7.71212 10.27477 11.24625 0.002448 0.003676 0.000390 3.07093 5.99479 15.64502 -0.005158 0.000987 0.000163 4.67051 19.65941 9.61935 -0.003840 0.004911 -0.005679 2.85115 3.61865 18.38820 -0.001702 -0.007860 -0.002791 0.57253 22.45473 10.34112 0.001942 -0.002080 -0.001153 5.97188 16.15023 15.52503 0.001972 0.005393 -0.000655 6.65756 23.00773 11.24625 0.002448 0.003676 0.000390 -0.15567 14.90749 14.52846 0.002752 0.000108 -0.002009 2.01638 18.72775 15.64502 -0.005158 0.000987 0.000163 5.72507 6.92645 9.61935 -0.003840 0.004911 -0.005679 1.79659 16.35161 18.38820 -0.001702 -0.007860 -0.002791 4.57012 12.04630 20.01001 -0.000388 -0.000757 0.002756 7.02644 3.41727 15.52503 0.001972 0.005393 -0.000655 0.89889 2.17453 14.52846 0.002752 0.000108 -0.002009 3.51556 24.77925 20.01001 -0.000388 -0.000757 0.002756 ----------------------------------------------------------------------------------- total drift: -0.033304 -0.035326 -0.033422 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8292218312 eV energy without entropy= -1371.8292218312 energy(sigma->0) = -1371.82922183 d Force = 0.3430166E-03[ 0.877E-04, 0.598E-03] d Energy = 0.4027328E-03-0.597E-04 d Force = 0.2244348E+02[ 0.224E+02, 0.224E+02] d Ewald = 0.2244348E+02-0.664E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1141952E-02 (-0.3411422E-01) number of electron 1119.9999964 magnetization augmentation part 70.0636606 magnetization free energy = -0.135110831441E+04 energy without entropy= -0.135110831441E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7220392E-03 (-0.8304696E-03) number of electron 1119.9999964 magnetization augmentation part 70.0627712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 0.9713 free energy = -0.135110903645E+04 energy without entropy= -0.135110903645E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4914319E-04 (-0.2109550E-04) number of electron 1119.9999964 magnetization augmentation part 70.0633520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 1.0428 1.8896 free energy = -0.135110898731E+04 energy without entropy= -0.135110898731E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5140697E-05 (-0.1655581E-04) number of electron 1119.9999964 magnetization augmentation part 70.0637905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 2.1620 0.9586 0.9586 free energy = -0.135110898217E+04 energy without entropy= -0.135110898217E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1114837E-05 (-0.2985443E-05) number of electron 1119.9999964 magnetization augmentation part 70.0637905 magnetization free energy = -0.135110898105E+04 energy without entropy= -0.135110898105E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3507 2 -42.6976 3 -43.3507 4 -42.7195 5 -42.8594 6 -43.0082 7 -42.6846 8 -42.6976 9 -42.6129 10 -42.7195 11 -42.8594 12 -42.9571 13 -43.0082 14 -42.6846 15 -42.6129 16 -42.9571 17 -98.0318 18 -98.7538 19 -98.6946 20 -98.1537 21 -98.0318 22 -98.5104 23 -98.7646 24 -98.7538 25 -98.6946 26 -98.1537 27 -98.8723 28 -98.5104 29 -98.7646 30 -98.5050 31 -98.8723 32 -98.5050 33 -77.6429 34 -77.8363 35 -77.8579 36 -77.1771 37 -78.8541 38 -77.6429 39 -78.0668 40 -78.4326 41 -78.2462 42 -78.4326 43 -77.6798 44 -78.2797 45 -78.3399 46 -77.4828 47 -78.3627 48 -78.0056 49 -77.9897 50 -77.8363 51 -78.2534 52 -78.3407 53 -77.8579 54 -78.1752 55 -78.5247 56 -78.2990 57 -78.2800 58 -77.8212 59 -77.1771 60 -77.8302 61 -78.0812 62 -78.5308 63 -78.5585 64 -78.8296 65 -78.6065 66 -78.3960 67 -78.4214 68 -78.1907 69 -78.8541 70 -78.7797 71 -79.1795 72 -78.5471 73 -78.6486 74 -78.9116 75 -78.1448 76 -78.0668 77 -78.4326 78 -78.0968 79 -78.2462 80 -78.4326 81 -77.6798 82 -78.4514 83 -78.2797 84 -78.3399 85 -77.4828 86 -78.3830 87 -78.3627 88 -78.0056 89 -77.9897 90 -78.5154 91 -78.2534 92 -78.3407 93 -78.1137 94 -78.1752 95 -78.5247 96 -78.2267 97 -78.2990 98 -78.2800 99 -77.8212 100 -78.3596 101 -77.8302 102 -78.0812 103 -77.8475 104 -78.5308 105 -78.7839 106 -78.4443 107 -78.8974 108 -78.5585 109 -78.8296 110 -78.6065 111 -78.7368 112 -78.3960 113 -78.4214 114 -78.1907 115 -79.0232 116 -78.7797 117 -79.1795 118 -79.1193 119 -78.5471 120 -78.6486 121 -78.9116 122 -78.6583 123 -78.1448 124 -78.6583 125 -78.0968 126 -78.4514 127 -78.3830 128 -78.5154 129 -78.1137 130 -78.2267 131 -78.3596 132 -77.8475 133 -78.7839 134 -78.4443 135 -78.8974 136 -78.7368 137 -79.0232 138 -79.1193 139 -78.6583 140 -78.6583 141 -42.6099 142 -42.1708 143 -41.8513 144 -42.1913 145 -41.8364 146 -42.0582 147 -41.4068 148 -41.5721 149 -42.3639 150 -42.3671 151 -41.7214 152 -41.8444 153 -41.8562 154 -42.0018 155 -41.7845 156 -41.2702 157 -42.6099 158 -42.0276 159 -42.3920 160 -42.1708 161 -42.0469 162 -42.4121 163 -41.5850 164 -42.1048 165 -42.8702 166 -42.0943 167 -42.0660 168 -41.8466 169 -41.6237 170 -42.2647 171 -41.8513 172 -42.5573 173 -42.1913 174 -42.1993 175 -41.4720 176 -43.0574 177 -42.1172 178 -40.9573 179 -41.8364 180 -42.0582 181 -41.4068 182 -41.8076 183 -41.5721 184 -42.3639 185 -42.3671 186 -42.3035 187 -41.7214 188 -41.8444 189 -41.8562 190 -42.3360 191 -42.0018 192 -41.7845 193 -41.2702 194 -42.4405 195 -42.0276 196 -42.3920 197 -42.5971 198 -42.0469 199 -42.4121 200 -42.7307 201 -41.5850 202 -42.1048 203 -42.8702 204 -42.1686 205 -42.0943 206 -42.0660 207 -41.8466 208 -41.9466 209 -41.6237 210 -42.2044 211 -42.2647 212 -42.2495 213 -42.5573 214 -42.1993 215 -41.4720 216 -43.0574 217 -42.1172 218 -40.9573 219 -41.8076 220 -42.3035 221 -42.3360 222 -42.4405 223 -42.5971 224 -42.7307 225 -42.1686 226 -41.9466 227 -42.2044 228 -42.2495 229 -39.1687 230 -38.5385 231 -38.7316 232 -38.6593 233 -38.7760 234 -39.1687 235 -39.0244 236 -38.5385 237 -38.7580 238 -38.7316 239 -38.6593 240 -38.7760 241 -38.7687 242 -39.0244 243 -38.7580 244 -38.7687 245 -96.5140 246 -96.3351 247 -96.9380 248 -96.6633 249 -96.7039 250 -96.5140 251 -97.3738 252 -96.3351 253 -97.2587 254 -96.9380 255 -96.6633 256 -96.7039 257 -96.1089 258 -97.3738 259 -97.2587 260 -96.1089 E-fermi : -3.3464 XC(G=0): -4.2044 alpha+bet : -3.4415 Fermi energy: -3.3463545720 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8743 2.00000 2 -31.8743 2.00000 3 -31.7437 2.00000 4 -31.7437 2.00000 5 -31.5072 2.00000 6 -31.5072 2.00000 7 -31.4980 2.00000 8 -31.4980 2.00000 9 -31.4922 2.00000 10 -31.4922 2.00000 11 -31.4599 2.00000 12 -31.4599 2.00000 13 -31.3800 2.00000 14 -31.3800 2.00000 15 -31.2595 2.00000 16 -31.2595 2.00000 17 -27.2577 2.00000 18 -27.2577 2.00000 19 -27.1860 2.00000 20 -27.1860 2.00000 21 -27.1481 2.00000 22 -27.1481 2.00000 23 -27.0374 2.00000 24 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2577074 Edisp (eV): -20.72114 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311417.34968314576.62376************ 988.55818 1903.26344 894.46212 Hartree330318.63289332408.17521************ 769.57843 1482.35941 636.59280 E(xc) -5018.97742 -5013.58506 -5019.67047 1.36697 1.88702 1.22302 Local ************************631162.49331 -1690.50466 -3308.60428 -1517.33020 n-local -1367.80305 -1362.55668 -1378.21909 -1.03281 8.69563 -1.17131 augment 324.42927 314.47651 325.54760 -3.72145 -3.97496 -0.01641 Kinetic 20555.65625 20346.38643 20547.91468 -57.91661 -85.02977 -13.85090 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.73070 -22.98120 -20.83680 0.61039 1.01534 0.70366 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6.83742 1.49871 13.80218 0.000616 0.006891 -0.001874 7.35429 0.01354 13.73747 0.000788 0.000270 0.001412 6.12619 6.44557 18.42964 -0.003679 0.005450 0.002518 0.95965 8.76697 19.92635 0.001011 -0.004536 0.000718 5.86060 8.01886 18.47079 -0.004015 -0.005099 -0.002847 1.31014 7.14915 19.88057 0.006243 -0.010835 0.017336 1.67430 2.22625 17.75976 -0.002038 -0.011176 0.002124 0.87062 1.58037 16.54070 0.001925 -0.005039 0.003550 3.71989 23.07658 18.22332 -0.009028 -0.005640 -0.010964 5.20039 22.66281 18.48658 -0.014874 0.009730 -0.002891 -1.53979 24.31439 15.36058 -0.007699 0.006042 0.005135 -0.39583 25.33996 15.03072 0.004311 0.003064 0.002403 7.63960 1.84182 16.78500 -0.005461 -0.005122 -0.001007 7.27084 0.32823 17.02566 0.002190 0.009606 -0.008236 6.12226 4.74382 16.89304 0.006334 -0.001476 -0.003300 4.68268 5.24688 17.29593 -0.002275 0.002783 0.002074 8.86583 7.92974 9.18341 -0.005200 -0.007298 0.001833 4.73502 9.91781 10.30278 -0.001216 0.001536 0.001154 5.80176 6.64665 14.10594 0.004158 0.001619 0.000771 1.90726 19.00597 11.17445 -0.000706 0.003848 0.002281 5.76554 2.54740 18.92994 -0.000647 -0.001543 -0.002288 7.81127 20.66270 9.18341 -0.005200 -0.007298 0.001833 -0.79933 17.43407 16.65660 0.003311 0.001927 0.004240 3.68046 22.65076 10.30278 -0.001216 0.001536 0.001154 2.80503 15.68311 15.33744 -0.006629 0.002423 0.001354 4.74720 19.37960 14.10594 0.004158 0.001619 0.000771 2.96182 6.27301 11.17445 -0.000706 0.003848 0.002281 4.71098 15.28035 18.92994 -0.000647 -0.001543 -0.002288 1.83683 12.68385 18.99229 0.006186 0.002197 -0.006192 0.25523 4.70112 16.65660 0.003311 0.001927 0.004240 3.85959 2.95016 15.33744 -0.006629 0.002423 0.001354 0.78227 25.41681 18.99229 0.006186 0.002197 -0.006192 1.62682 9.72186 10.34068 0.002013 -0.001772 -0.000712 7.71196 10.27472 11.24602 0.002323 0.004712 0.000506 3.07042 5.99517 15.64574 -0.003928 0.000843 0.000994 4.67010 19.65985 9.61850 -0.003538 0.003623 -0.005535 2.85167 3.61804 18.38884 -0.000538 -0.008661 -0.003439 0.57226 22.45481 10.34068 0.002013 -0.001772 -0.000712 5.97177 16.15042 15.52507 0.002071 0.005778 -0.003179 6.65741 23.00767 11.24602 0.002323 0.004712 0.000506 -0.15560 14.90736 14.52829 0.002774 -0.000348 -0.003084 2.01586 18.72812 15.64574 -0.003928 0.000843 0.000994 5.72466 6.92690 9.61850 -0.003538 0.003623 -0.005535 1.79711 16.35100 18.38884 -0.000538 -0.008661 -0.003439 4.57043 12.04632 20.01054 -0.000358 0.000760 0.003415 7.02633 3.41746 15.52507 0.002071 0.005778 -0.003179 0.89896 2.17441 14.52829 0.002774 -0.000348 -0.003084 3.51587 24.77927 20.01054 -0.000358 0.000760 0.003415 ----------------------------------------------------------------------------------- total drift: -0.011533 -0.012691 0.009298 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8301207097 eV energy without entropy= -1371.8301207097 energy(sigma->0) = -1371.83012071 d Force = 0.8395221E-03[ 0.485E-03, 0.119E-02] d Energy = 0.8988785E-03-0.594E-04 d Force = 0.2001515E+02[ 0.200E+02, 0.200E+02] d Ewald = 0.2001515E+02-0.404E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000899 1 .order -0.000840 -0.001194 -0.000485 (g-gl).g = 0.316E-02 g.g = 0.310E-02 gl.gl = 0.323E-02 g(Force) = 0.310E-02 g(Stress)= 0.000E+00 ortho = 0.265E-03 gamma = 0.98013 trial = 0.35511 opt step = 0.49752 (harmonic = 0.59764) maximal distance =0.00231439 next E = -1371.830222 (d E = -0.00100) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.3797852E-03 (-0.5463370E-02) number of electron 1119.9999963 magnetization augmentation part 70.0641698 magnetization free energy = -0.135110936195E+04 energy without entropy= -0.135110936195E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1193067E-03 (-0.1348060E-03) number of electron 1119.9999963 magnetization augmentation part 70.0637695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9869 0.9869 free energy = -0.135110948126E+04 energy without entropy= -0.135110948126E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.7435810E-05 (-0.2930479E-05) number of electron 1119.9999963 magnetization augmentation part 70.0637695 magnetization free energy = -0.135110947382E+04 energy without entropy= -0.135110947382E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3514 2 -42.6979 3 -43.3514 4 -42.7196 5 -42.8596 6 -43.0076 7 -42.6855 8 -42.6979 9 -42.6127 10 -42.7196 11 -42.8596 12 -42.9575 13 -43.0076 14 -42.6855 15 -42.6127 16 -42.9575 17 -98.0324 18 -98.7541 19 -98.6947 20 -98.1531 21 -98.0324 22 -98.5103 23 -98.7648 24 -98.7541 25 -98.6947 26 -98.1531 27 -98.8723 28 -98.5103 29 -98.7648 30 -98.5050 31 -98.8723 32 -98.5050 33 -77.6439 34 -77.8373 35 -77.8586 36 -77.1770 37 -78.8547 38 -77.6439 39 -78.0662 40 -78.4328 41 -78.2469 42 -78.4310 43 -77.6789 44 -78.2805 45 -78.3402 46 -77.4847 47 -78.3634 48 -78.0065 49 -77.9869 50 -77.8373 51 -78.2531 52 -78.3415 53 -77.8586 54 -78.1758 55 -78.5259 56 -78.2987 57 -78.2794 58 -77.8192 59 -77.1770 60 -77.8287 61 -78.0801 62 -78.5313 63 -78.5583 64 -78.8295 65 -78.6075 66 -78.3964 67 -78.4216 68 -78.1899 69 -78.8547 70 -78.7804 71 -79.1805 72 -78.5469 73 -78.6486 74 -78.9110 75 -78.1456 76 -78.0662 77 -78.4328 78 -78.0963 79 -78.2469 80 -78.4310 81 -77.6789 82 -78.4517 83 -78.2805 84 -78.3402 85 -77.4847 86 -78.3829 87 -78.3634 88 -78.0065 89 -77.9869 90 -78.5151 91 -78.2531 92 -78.3415 93 -78.1130 94 -78.1758 95 -78.5259 96 -78.2282 97 -78.2987 98 -78.2794 99 -77.8192 100 -78.3597 101 -77.8287 102 -78.0801 103 -77.8473 104 -78.5313 105 -78.7850 106 -78.4438 107 -78.8968 108 -78.5583 109 -78.8295 110 -78.6075 111 -78.7367 112 -78.3964 113 -78.4216 114 -78.1899 115 -79.0238 116 -78.7804 117 -79.1805 118 -79.1202 119 -78.5469 120 -78.6486 121 -78.9110 122 -78.6572 123 -78.1456 124 -78.6583 125 -78.0963 126 -78.4517 127 -78.3829 128 -78.5151 129 -78.1130 130 -78.2282 131 -78.3597 132 -77.8473 133 -78.7850 134 -78.4438 135 -78.8968 136 -78.7367 137 -79.0238 138 -79.1202 139 -78.6572 140 -78.6583 141 -42.6100 142 -42.1710 143 -41.8524 144 -42.1913 145 -41.8349 146 -42.0587 147 -41.4072 148 -41.5727 149 -42.3628 150 -42.3673 151 -41.7214 152 -41.8404 153 -41.8564 154 -42.0015 155 -41.7882 156 -41.2701 157 -42.6100 158 -42.0274 159 -42.3915 160 -42.1710 161 -42.0482 162 -42.4123 163 -41.5847 164 -42.1035 165 -42.8678 166 -42.0944 167 -42.0670 168 -41.8468 169 -41.6247 170 -42.2640 171 -41.8524 172 -42.5577 173 -42.1913 174 -42.2006 175 -41.4720 176 -43.0534 177 -42.1155 178 -40.9560 179 -41.8349 180 -42.0587 181 -41.4072 182 -41.8080 183 -41.5727 184 -42.3628 185 -42.3673 186 -42.3022 187 -41.7214 188 -41.8404 189 -41.8564 190 -42.3365 191 -42.0015 192 -41.7882 193 -41.2701 194 -42.4408 195 -42.0274 196 -42.3915 197 -42.5973 198 -42.0482 199 -42.4123 200 -42.7310 201 -41.5847 202 -42.1035 203 -42.8678 204 -42.1690 205 -42.0944 206 -42.0670 207 -41.8468 208 -41.9443 209 -41.6247 210 -42.2065 211 -42.2640 212 -42.2465 213 -42.5577 214 -42.2006 215 -41.4720 216 -43.0534 217 -42.1155 218 -40.9560 219 -41.8080 220 -42.3022 221 -42.3365 222 -42.4408 223 -42.5973 224 -42.7310 225 -42.1690 226 -41.9443 227 -42.2065 228 -42.2465 229 -39.1690 230 -38.5388 231 -38.7316 232 -38.6596 233 -38.7758 234 -39.1690 235 -39.0239 236 -38.5388 237 -38.7579 238 -38.7316 239 -38.6596 240 -38.7758 241 -38.7683 242 -39.0239 243 -38.7579 244 -38.7683 245 -96.5143 246 -96.3355 247 -96.9376 248 -96.6640 249 -96.7037 250 -96.5143 251 -97.3734 252 -96.3355 253 -97.2585 254 -96.9376 255 -96.6640 256 -96.7037 257 -96.1081 258 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-10.9686 2.00000 236 -10.9591 2.00000 237 -10.9491 2.00000 238 -10.9406 2.00000 239 -10.9205 2.00000 240 -10.9187 2.00000 241 -10.8913 2.00000 242 -10.8855 2.00000 243 -10.8535 2.00000 244 -10.8524 2.00000 245 -10.8173 2.00000 246 -10.8115 2.00000 247 -10.7747 2.00000 248 -10.7737 2.00000 249 -10.7428 2.00000 250 -10.7326 2.00000 251 -10.7261 2.00000 252 -10.7220 2.00000 253 -10.6972 2.00000 254 -10.6609 2.00000 255 -10.5672 2.00000 256 -10.5429 2.00000 257 -10.5102 2.00000 258 -10.5093 2.00000 259 -10.4782 2.00000 260 -10.4719 2.00000 261 -10.4584 2.00000 262 -10.3667 2.00000 263 -10.3579 2.00000 264 -10.3557 2.00000 265 -10.3056 2.00000 266 -10.2961 2.00000 267 -10.2866 2.00000 268 -10.2730 2.00000 269 -10.2724 2.00000 270 -10.2259 2.00000 271 -10.1475 2.00000 272 -10.1437 2.00000 273 -10.0751 2.00000 274 -10.0729 2.00000 275 -9.9877 2.00000 276 -9.9829 2.00000 277 -9.9381 2.00000 278 -9.9380 2.00000 279 -9.9319 2.00000 280 -9.9191 2.00000 281 -9.8910 2.00000 282 -9.8826 2.00000 283 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19.37963 14.10605 0.004130 0.001592 0.000830 2.96175 6.27317 11.17437 -0.000533 0.003536 0.002745 4.71106 15.28031 18.93002 -0.000255 -0.001403 -0.002256 1.83697 12.68386 18.99239 0.006346 0.002151 -0.006107 0.25529 4.70091 16.65666 0.003195 0.001813 0.005066 3.85951 2.95021 15.33752 -0.006143 0.002112 0.001543 0.78241 25.41682 18.99239 0.006346 0.002151 -0.006107 1.62671 9.72189 10.34050 0.002324 -0.001698 -0.000166 7.71190 10.27469 11.24593 0.002500 0.005270 0.000866 3.07021 5.99532 15.64602 -0.002904 0.000368 0.000451 4.66993 19.66003 9.61817 -0.003323 0.002895 -0.005025 2.85188 3.61780 18.38909 -0.000979 -0.007904 -0.004356 0.57215 22.45484 10.34050 0.002324 -0.001698 -0.000166 5.97173 16.15049 15.52509 0.002312 0.005774 -0.003986 6.65734 23.00765 11.24593 0.002500 0.005270 0.000866 -0.15557 14.90731 14.52822 0.002808 -0.000159 -0.003027 2.01565 18.72827 15.64602 -0.002904 0.000368 0.000451 5.72449 6.92708 9.61817 -0.003323 0.002895 -0.005025 1.79732 16.35075 18.38909 -0.000979 -0.007904 -0.004356 4.57055 12.04632 20.01075 -0.000430 0.001353 0.004170 7.02629 3.41754 15.52509 0.002312 0.005774 -0.003986 0.89899 2.17435 14.52822 0.002808 -0.000159 -0.003027 3.51599 24.77928 20.01075 -0.000430 0.001353 0.004170 ----------------------------------------------------------------------------------- total drift: -0.027688 -0.023761 -0.003366 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8302460490 eV energy without entropy= -1371.8302460490 energy(sigma->0) = -1371.83024605 d Force = 0.1207551E-03[ 0.471E-04, 0.194E-03] d Energy = 0.1253394E-03-0.458E-05 d Force = 0.8027248E+01[ 0.803E+01, 0.803E+01] d Ewald = 0.8027249E+01-0.902E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1121997E-03 (-0.5348653E-03) number of electron 1119.9999963 magnetization augmentation part 70.0643551 magnetization free energy = -0.135110959346E+04 energy without entropy= -0.135110959346E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.8463932E-05 (-0.1115860E-04) number of electron 1119.9999963 magnetization augmentation part 70.0642133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 free energy = -0.135110960192E+04 energy without entropy= -0.135110960192E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9640644E-07 (-0.2784413E-06) number of electron 1119.9999963 magnetization augmentation part 70.0642133 magnetization free energy = -0.135110960202E+04 energy without entropy= -0.135110960202E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 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energy: 2577088 Edisp (eV): -20.72065 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311407.57496314562.93460************ 989.22094 1902.77380 893.96016 Hartree330307.67939332395.65837************ 770.03679 1482.32288 636.41142 E(xc) -5018.98715 -5013.59901 -5019.68330 1.36745 1.88529 1.22252 Local ************************631136.66956 -1691.59986 -3308.17366 -1516.69136 n-local -1367.74754 -1362.59636 -1378.20500 -1.03814 8.67770 -1.18648 augment 324.43097 314.48386 325.55679 -3.72310 -3.97380 -0.01539 Kinetic 20555.59224 20346.59082 20548.02355 -57.93237 -84.93763 -13.82545 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.73007 -22.98295 -20.83743 0.61048 1.01608 0.70331 ------------------------------------------------------------------------------------- Total -2.48266 -14.98066 -5.77269 6.94219 -0.40934 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11.24590 0.002486 0.005470 0.000880 -0.15556 14.90729 14.52820 0.002842 -0.000238 -0.003298 2.01558 18.72832 15.64612 -0.002912 0.000400 0.000680 5.72444 6.92714 9.61806 -0.003652 0.002944 -0.005304 1.79738 16.35067 18.38918 -0.000782 -0.008379 -0.004560 4.57059 12.04633 20.01082 -0.000380 0.001266 0.004385 7.02627 3.41756 15.52510 0.002292 0.005846 -0.004421 0.89900 2.17434 14.52820 0.002842 -0.000238 -0.003298 3.51603 24.77928 20.01082 -0.000380 0.001266 0.004385 ----------------------------------------------------------------------------------- total drift: -0.019858 -0.021119 0.001904 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8302565532 eV energy without entropy= -1371.8302565532 energy(sigma->0) = -1371.83025655 d Force = 0.9093385E-05[ 0.309E-05, 0.151E-04] d Energy = 0.1050418E-04-0.141E-05 d Force = 0.2570938E+01[ 0.257E+01, 0.257E+01] d Ewald = 0.2570938E+01 0.229E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4221830E-03 (-0.3396248E-01) number of electron 1119.9999962 magnetization augmentation part 70.0656032 magnetization free energy = -0.135111002411E+04 energy without entropy= -0.135111002411E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.7139496E-03 (-0.7994554E-03) number of electron 1119.9999962 magnetization augmentation part 70.0652335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8566 0.8566 free energy = -0.135111073806E+04 energy without entropy= -0.135111073806E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3218217E-04 (-0.1723568E-04) number of electron 1119.9999962 magnetization augmentation part 70.0654679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 1.0494 1.6880 free energy = -0.135111070587E+04 energy without entropy= -0.135111070587E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7057926E-05 (-0.1556596E-04) number of electron 1119.9999962 magnetization augmentation part 70.0657438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2814 2.0348 0.9047 0.9047 free energy = -0.135111069882E+04 energy without entropy= -0.135111069882E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.5177862E-06 (-0.2541575E-05) number of electron 1119.9999962 magnetization augmentation part 70.0657438 magnetization free energy = -0.135111069830E+04 energy without entropy= -0.135111069830E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3524 2 -42.7005 3 -43.3524 4 -42.7194 5 -42.8595 6 -43.0064 7 -42.6888 8 -42.7005 9 -42.6135 10 -42.7194 11 -42.8595 12 -42.9578 13 -43.0064 14 -42.6888 15 -42.6135 16 -42.9578 17 -98.0338 18 -98.7564 19 -98.6942 20 -98.1495 21 -98.0338 22 -98.5086 23 -98.7667 24 -98.7564 25 -98.6942 26 -98.1495 27 -98.8714 28 -98.5086 29 -98.7667 30 -98.5053 31 -98.8714 32 -98.5053 33 -77.6453 34 -77.8410 35 -77.8595 36 -77.1772 37 -78.8553 38 -77.6453 39 -78.0652 40 -78.4333 41 -78.2474 42 -78.4290 43 -77.6773 44 -78.2832 45 -78.3413 46 -77.4802 47 -78.3652 48 -78.0071 49 -77.9855 50 -77.8410 51 -78.2528 52 -78.3435 53 -77.8595 54 -78.1753 55 -78.5276 56 -78.3018 57 -78.2808 58 -77.8179 59 -77.1772 60 -77.8276 61 -78.0831 62 -78.5343 63 -78.5603 64 -78.8312 65 -78.6071 66 -78.3959 67 -78.4221 68 -78.1894 69 -78.8553 70 -78.7824 71 -79.1808 72 -78.5488 73 -78.6495 74 -78.9088 75 -78.1464 76 -78.0652 77 -78.4333 78 -78.0966 79 -78.2474 80 -78.4290 81 -77.6773 82 -78.4516 83 -78.2832 84 -78.3413 85 -77.4802 86 -78.3820 87 -78.3652 88 -78.0071 89 -77.9855 90 -78.5139 91 -78.2528 92 -78.3435 93 -78.1154 94 -78.1753 95 -78.5276 96 -78.2268 97 -78.3018 98 -78.2808 99 -77.8179 100 -78.3587 101 -77.8276 102 -78.0831 103 -77.8483 104 -78.5343 105 -78.7877 106 -78.4428 107 -78.8935 108 -78.5603 109 -78.8312 110 -78.6071 111 -78.7385 112 -78.3959 113 -78.4221 114 -78.1894 115 -79.0254 116 -78.7824 117 -79.1808 118 -79.1215 119 -78.5488 120 -78.6495 121 -78.9088 122 -78.6567 123 -78.1464 124 -78.6579 125 -78.0966 126 -78.4516 127 -78.3820 128 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-42.0977 206 -42.0678 207 -41.8453 208 -41.9416 209 -41.6258 210 -42.2051 211 -42.2662 212 -42.2471 213 -42.5599 214 -42.2023 215 -41.4722 216 -43.0536 217 -42.1141 218 -40.9483 219 -41.8133 220 -42.3056 221 -42.3389 222 -42.4428 223 -42.5958 224 -42.7310 225 -42.1669 226 -41.9416 227 -42.2051 228 -42.2471 229 -39.1699 230 -38.5398 231 -38.7330 232 -38.6616 233 -38.7749 234 -39.1699 235 -39.0240 236 -38.5398 237 -38.7593 238 -38.7330 239 -38.6616 240 -38.7749 241 -38.7674 242 -39.0240 243 -38.7593 244 -38.7674 245 -96.5157 246 -96.3372 247 -96.9379 248 -96.6648 249 -96.7029 250 -96.5157 251 -97.3740 252 -96.3372 253 -97.2588 254 -96.9379 255 -96.6648 256 -96.7029 257 -96.1055 258 -97.3740 259 -97.2588 260 -96.1055 E-fermi : -3.3464 XC(G=0): -4.2047 alpha+bet : -3.4415 Fermi energy: -3.3463954671 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8756 2.00000 2 -31.8756 2.00000 3 -31.7433 2.00000 4 -31.7433 2.00000 5 -31.5061 2.00000 6 -31.5061 2.00000 7 -31.4968 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-7.2269 2.00000 349 -7.2068 2.00000 350 -7.1989 2.00000 351 -7.1559 2.00000 352 -7.1556 2.00000 353 -7.1327 2.00000 354 -7.1266 2.00000 355 -7.1178 2.00000 356 -7.1151 2.00000 357 -7.0980 2.00000 358 -7.0881 2.00000 359 -7.0531 2.00000 360 -7.0518 2.00000 361 -7.0238 2.00000 362 -7.0226 2.00000 363 -7.0163 2.00000 364 -7.0155 2.00000 365 -6.9863 2.00000 366 -6.9744 2.00000 367 -6.9369 2.00000 368 -6.9255 2.00000 369 -6.8798 2.00000 370 -6.8751 2.00000 371 -6.8613 2.00000 372 -6.8606 2.00000 373 -6.8510 2.00000 374 -6.8357 2.00000 375 -6.8198 2.00000 376 -6.8130 2.00000 377 -6.7918 2.00000 378 -6.7757 2.00000 379 -6.7237 2.00000 380 -6.7221 2.00000 381 -6.7043 2.00000 382 -6.6712 2.00000 383 -6.6624 2.00000 384 -6.6623 2.00000 385 -6.6446 2.00000 386 -6.6437 2.00000 387 -6.6178 2.00000 388 -6.6115 2.00000 389 -6.6009 2.00000 390 -6.5955 2.00000 391 -6.5225 2.00000 392 -6.5189 2.00000 393 -6.5029 2.00000 394 -6.4987 2.00000 395 -6.4581 2.00000 396 -6.4527 2.00000 397 -6.4438 2.00000 398 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----------------------------------------------------------------------------------- total drift: -0.024753 -0.000536 0.013265 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8309259590 eV energy without entropy= -1371.8309259590 energy(sigma->0) = -1371.83092596 d Force = 0.6618747E-03[ 0.507E-03, 0.817E-03] d Energy = 0.6694057E-03-0.753E-05 d Force = 0.2044101E+02[ 0.204E+02, 0.204E+02] d Ewald = 0.2044101E+02-0.873E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000669 1 .order -0.000662 -0.000817 -0.000507 (g-gl).g = 0.274E-02 g.g = 0.202E-02 gl.gl = 0.310E-02 g(Force) = 0.202E-02 g(Stress)= 0.000E+00 ortho = 0.677E-04 gamma = 0.88294 trial = 0.39272 opt step = 1.03577 (harmonic = 1.03577) maximal distance =0.00398693 next E = -1371.831334 (d E = -0.00108) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7274463E-03 (-0.9116081E-01) number of electron 1119.9999959 magnetization augmentation part 70.0677540 magnetization free energy = -0.135110997137E+04 energy without entropy= -0.135110997137E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1946154E-02 (-0.2172320E-02) number of electron 1119.9999959 magnetization augmentation part 70.0671599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8546 0.8546 free energy = -0.135111191752E+04 energy without entropy= -0.135111191752E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.8906717E-04 (-0.4637361E-04) number of electron 1119.9999959 magnetization augmentation part 70.0675068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 1.0493 1.6801 free energy = -0.135111182846E+04 energy without entropy= -0.135111182846E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2221449E-04 (-0.4358592E-04) number of electron 1119.9999959 magnetization augmentation part 70.0679434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 2.0049 0.9062 0.9062 free energy = -0.135111180624E+04 energy without entropy= -0.135111180624E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2426314E-05 (-0.7631808E-05) number of electron 1119.9999959 magnetization augmentation part 70.0679434 magnetization free energy = -0.135111180382E+04 energy without entropy= -0.135111180382E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3531 2 -42.7043 3 -43.3531 4 -42.7186 5 -42.8589 6 -43.0054 7 -42.6928 8 -42.7043 9 -42.6155 10 -42.7186 11 -42.8589 12 -42.9575 13 -43.0054 14 -42.6928 15 -42.6155 16 -42.9575 17 -98.0352 18 -98.7590 19 -98.6945 20 -98.1470 21 -98.0352 22 -98.5068 23 -98.7691 24 -98.7590 25 -98.6945 26 -98.1470 27 -98.8701 28 -98.5068 29 -98.7691 30 -98.5060 31 -98.8701 32 -98.5060 33 -77.6468 34 -77.8451 35 -77.8612 36 -77.1764 37 -78.8548 38 -77.6468 39 -78.0645 40 -78.4331 41 -78.2475 42 -78.4265 43 -77.6780 44 -78.2858 45 -78.3426 46 -77.4736 47 -78.3683 48 -78.0087 49 -77.9855 50 -77.8451 51 -78.2529 52 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-0.012697 5.78068 23.73259 14.05710 0.013594 0.004324 -0.001131 0.85292 1.85083 11.45385 -0.021940 0.013687 0.016729 0.43758 11.65258 15.02081 -0.022500 0.013794 0.005082 -0.15357 20.56774 12.55297 -0.007229 0.003667 -0.016596 7.98003 4.66496 12.93605 0.000567 0.000893 0.011101 -0.00841 14.31833 20.41522 0.011652 -0.002217 -0.028081 6.70033 13.82990 17.42424 0.000359 -0.007553 -0.002369 0.99936 20.01153 8.64444 -0.006719 0.004638 0.002027 4.54020 17.85513 17.64173 -0.001097 -0.003045 -0.016093 1.89430 24.09079 16.69755 0.003683 -0.011517 0.010564 6.82756 23.81710 16.84274 -0.001613 0.009250 -0.005694 -0.59471 23.27089 17.78208 0.011728 -0.004491 -0.000581 6.98954 22.35060 18.79007 0.003401 -0.001751 0.004164 4.26527 0.11382 14.79486 0.000916 0.009761 -0.013274 4.12360 24.79049 16.03907 0.001226 -0.004365 -0.003284 7.49492 24.69917 19.01962 -0.003630 -0.004999 -0.002270 4.68247 0.92899 17.02090 -0.000842 0.016497 0.004802 6.77530 0.67342 13.28163 0.006939 -0.000225 0.012160 6.43928 7.31181 18.83331 0.006483 0.009730 -0.002456 0.72157 7.93495 19.48906 0.023781 -0.034921 0.009291 1.06727 1.45986 17.50319 -0.016693 -0.017894 -0.000088 4.43910 22.49961 17.87399 -0.011273 -0.001423 -0.012697 -0.61698 24.38554 15.02081 -0.022500 0.013794 0.005082 7.75488 1.09695 17.42424 0.000359 -0.007553 -0.002369 5.59476 5.12217 17.64173 -0.001097 -0.003045 -0.016093 7.61987 13.36944 10.67288 -0.006243 -0.002174 -0.006924 6.08083 12.99516 10.60987 -0.009040 0.005680 -0.010009 1.66111 11.60834 11.60837 -0.004658 -0.006046 0.002127 1.35292 11.68587 13.13769 -0.012901 -0.011843 0.011503 6.97555 7.08845 11.23660 0.014197 0.010021 0.011008 0.80287 18.19778 14.08063 -0.003638 -0.002413 -0.000322 7.13431 0.45893 20.52841 -0.007338 -0.028772 -0.009612 7.68447 8.36978 11.84319 -0.005559 -0.009261 -0.002157 0.02483 16.89434 13.62866 0.002814 0.003268 0.006862 7.61773 1.95493 20.95349 0.012242 0.018947 0.002536 2.59297 7.74803 16.65521 0.010682 -0.003053 -0.013655 5.01490 17.65291 8.79006 0.010957 -0.014400 -0.004772 2.58012 5.52043 19.71597 -0.003541 -0.004799 -0.013657 1.69289 8.29021 17.84313 -0.003788 -0.005223 0.003599 6.42770 17.31105 8.24906 0.006513 -0.005207 0.004545 1.38750 5.33404 20.67325 0.015175 -0.002759 0.000527 8.67443 0.63648 10.67288 -0.006243 -0.002174 -0.006924 7.48389 10.69749 13.36715 0.000594 -0.005565 0.000546 -0.95660 15.21099 11.26143 0.015399 -0.020044 -0.003606 7.13539 0.26221 10.60987 -0.009040 0.005680 -0.010009 5.96585 10.87678 13.56881 -0.009616 0.000928 -0.002438 -0.13049 14.48199 12.43902 0.002830 -0.004368 -0.022354 1.05735 8.48253 11.79803 -0.000095 -0.000907 0.003130 6.72513 16.99801 13.82004 0.001183 0.000943 -0.001502 0.62556 1.16969 21.19026 -0.010572 0.003326 0.018396 1.21605 8.32536 13.34391 0.002990 0.005154 0.004803 6.34177 16.91981 12.29716 -0.005704 0.002107 -0.008305 0.96001 2.57259 20.58718 -0.009631 -0.010223 0.013206 2.14897 8.20543 8.98601 -0.000362 -0.001915 0.000344 2.70395 7.17291 7.93016 0.004044 -0.001598 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1.52556 18.25339 19.71597 -0.003541 -0.004799 -0.013657 4.76898 10.33834 18.21812 0.002261 -0.010911 -0.014871 0.63833 21.02316 17.84313 -0.003788 -0.005223 0.003599 7.48226 4.57809 8.24906 0.006513 -0.005207 0.004545 0.33294 18.06700 20.67325 0.015175 -0.002759 0.000527 6.25176 9.93359 18.48745 -0.019383 0.011398 -0.000680 6.42933 23.43044 13.36715 0.000594 -0.005565 0.000546 0.09796 2.47803 11.26143 0.015399 -0.020044 -0.003606 -0.48407 11.58077 15.36060 0.022398 0.008518 -0.003070 4.91130 23.60974 13.56881 -0.009616 0.000928 -0.002438 0.92407 1.74903 12.43902 0.002830 -0.004368 -0.022354 0.66128 12.60661 15.03268 -0.000698 -0.014044 0.002396 0.00279 21.21548 11.79803 -0.000095 -0.000907 0.003130 7.77968 4.26505 13.82004 0.001183 0.000943 -0.001502 -0.42900 13.90264 21.19026 -0.010572 0.003326 0.018396 6.58502 14.57621 16.78470 -0.004381 -0.014185 0.005652 0.16149 21.05831 13.34391 0.002990 0.005154 0.004803 7.39632 4.18685 12.29716 -0.005704 0.002107 -0.008305 -0.09455 15.30555 20.58718 -0.009631 -0.010223 0.013206 6.21703 13.06165 17.02497 0.009729 0.025996 -0.001241 1.09441 20.93838 8.98601 -0.000362 -0.001915 0.000344 5.06587 17.47735 16.89261 0.008473 0.000728 0.006328 1.64940 19.90587 7.93016 0.004044 -0.001598 -0.004997 3.62795 17.98191 17.29626 -0.009315 0.004208 0.005128 6.83806 1.50113 13.79822 -0.002813 0.003431 -0.005154 7.35289 0.01523 13.73924 -0.007354 0.008343 -0.009647 6.12739 6.44592 18.42964 -0.008481 -0.000733 -0.000275 0.96286 8.76469 19.92872 -0.000136 0.017318 0.008253 5.86336 8.01950 18.46793 -0.004392 -0.005664 -0.001243 1.31121 7.14653 19.88326 -0.012477 0.001995 -0.003315 1.67537 2.22508 17.75961 0.020150 0.016392 0.014618 0.87238 1.58109 16.54089 -0.004597 -0.005895 -0.014732 3.71442 23.07129 18.21812 0.002261 -0.010911 -0.014871 5.19721 22.66655 18.48745 -0.019383 0.011398 -0.000680 -1.53862 24.31372 15.36060 0.022398 0.008518 -0.003070 -0.39328 25.33957 15.03268 -0.000698 -0.014044 0.002396 7.63958 1.84326 16.78470 -0.004381 -0.014185 0.005652 7.27159 0.32869 17.02497 0.009729 0.025996 -0.001241 6.12043 4.74440 16.89261 0.008473 0.000728 0.006328 4.68251 5.24896 17.29626 -0.009315 0.004208 0.005128 8.86427 7.92929 9.18238 -0.004910 -0.006514 0.001874 4.73394 9.91899 10.30130 0.000817 -0.000370 0.002474 5.80198 6.64694 14.10686 0.002208 0.003675 0.001572 1.90671 19.00734 11.17398 -0.000435 0.003731 0.002304 5.76615 2.54701 18.93047 0.001686 0.000225 -0.000628 7.80971 20.66225 9.18238 -0.004910 -0.006514 0.001874 -0.79868 17.43257 16.65730 0.003035 0.002538 0.004755 3.67938 22.65194 10.30130 0.000817 -0.000370 0.002474 2.80410 15.68364 15.33817 -0.004655 0.000876 0.003909 4.74743 19.37990 14.10686 0.002208 0.003675 0.001572 2.96127 6.27439 11.17398 -0.000435 0.003731 0.002304 4.71159 15.27997 18.93047 0.001686 0.000225 -0.000628 1.83826 12.68403 18.99283 0.004990 0.002059 -0.002795 0.25588 4.69962 16.65730 0.003035 0.002538 0.004755 3.85866 2.95068 15.33817 -0.004655 0.000876 0.003909 0.78370 25.41699 18.99283 0.004990 0.002059 -0.002795 1.62611 9.72202 10.33930 0.002760 0.000377 0.000813 7.71160 10.27481 11.24535 0.002754 0.003925 0.000975 3.06867 5.99635 15.64800 0.000118 -0.003237 -0.002254 4.66863 19.66139 9.61562 -0.001194 0.001265 -0.002314 2.85324 3.61573 18.39060 -0.001845 -0.004493 -0.006194 0.57155 22.45498 10.33930 0.002760 0.000377 0.000813 5.97155 16.15130 15.52500 0.000225 0.007530 -0.003076 6.65704 23.00777 11.24535 0.002754 0.003925 0.000975 -0.15524 14.90695 14.52758 0.002657 -0.000358 -0.006080 2.01411 18.72931 15.64800 0.000118 -0.003237 -0.002254 5.72319 6.92844 9.61562 -0.001194 0.001265 -0.002314 1.79868 16.34868 18.39060 -0.001845 -0.004493 -0.006194 4.57136 12.04644 20.01242 -0.002353 0.001488 0.003420 7.02611 3.41835 15.52500 0.000225 0.007530 -0.003076 0.89932 2.17399 14.52758 0.002657 -0.000358 -0.006080 3.51680 24.77939 20.01242 -0.002353 0.001488 0.003420 ----------------------------------------------------------------------------------- total drift: -0.020775 -0.008307 0.020279 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8313310685 eV energy without entropy= -1371.8313310685 energy(sigma->0) = -1371.83133107 d Force = 0.4151960E-03[ 0.137E-06, 0.830E-03] d Energy = 0.4051096E-03 0.101E-04 d Force = 0.3348391E+02[ 0.335E+02, 0.335E+02] d Ewald = 0.3348391E+02-0.412E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3494219E-03 (-0.1534797E-01) number of electron 1119.9999958 magnetization augmentation part 70.0670958 magnetization free energy = -0.135111215566E+04 energy without entropy= -0.135111215566E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3325553E-03 (-0.3712335E-03) number of electron 1119.9999958 magnetization augmentation part 70.0675176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8745 0.8745 free energy = -0.135111248822E+04 energy without entropy= -0.135111248822E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1340981E-04 (-0.7509176E-05) number of electron 1119.9999958 magnetization augmentation part 70.0673002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 1.0383 1.7328 free energy = -0.135111247481E+04 energy without entropy= -0.135111247481E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.4977483E-06 (-0.7211075E-05) number of electron 1119.9999958 magnetization augmentation part 70.0673002 magnetization free energy = -0.135111247531E+04 energy without entropy= -0.135111247531E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3539 2 -42.7058 3 -43.3539 4 -42.7184 5 -42.8599 6 -43.0044 7 -42.6934 8 -42.7058 9 -42.6156 10 -42.7184 11 -42.8599 12 -42.9572 13 -43.0044 14 -42.6934 15 -42.6156 16 -42.9572 17 -98.0363 18 -98.7590 19 -98.6963 20 -98.1481 21 -98.0363 22 -98.5082 23 -98.7700 24 -98.7590 25 -98.6963 26 -98.1481 27 -98.8694 28 -98.5082 29 -98.7700 30 -98.5067 31 -98.8694 32 -98.5067 33 -77.6469 34 -77.8450 35 -77.8622 36 -77.1797 37 -78.8547 38 -77.6469 39 -78.0650 40 -78.4348 41 -78.2485 42 -78.4296 43 -77.6773 44 -78.2866 45 -78.3431 46 -77.4735 47 -78.3684 48 -78.0091 49 -77.9856 50 -77.8450 51 -78.2531 52 -78.3457 53 -77.8622 54 -78.1730 55 -78.5303 56 -78.3058 57 -78.2840 58 -77.8188 59 -77.1797 60 -77.8282 61 -78.0893 62 -78.5391 63 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-57.81362 -84.70421 -14.13575 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.72918 -22.99414 -20.83761 0.60918 1.01957 0.70045 ------------------------------------------------------------------------------------- Total -2.55745 -14.70972 -5.61980 7.07379 -0.20595 0.43825 in kB -0.59847 -3.44226 -1.31510 1.65536 -0.04819 0.10256 external pressure = -1.79 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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-0.016355 8.54958 11.96619 19.01965 -0.003731 -0.003095 -0.003312 2.95465 21.11810 12.78554 0.001195 -0.014057 -0.015787 4.65054 4.47822 12.98568 0.000470 0.006383 -0.003936 3.62814 13.66187 17.02110 -0.002412 0.013722 0.000022 0.72830 24.90938 12.40787 0.008809 0.017717 -0.008241 5.72059 13.40652 13.28147 0.006397 -0.000013 0.012306 5.38503 20.04492 18.83312 0.006913 0.006037 -0.002782 -0.33264 20.66753 19.48957 0.022580 -0.030263 0.008994 6.57075 20.10015 11.94528 -0.007415 0.002787 -0.006680 1.22375 5.11101 13.39415 -0.001055 0.013547 -0.006029 6.85874 13.83700 20.56238 -0.000497 0.006188 0.000555 0.01285 14.19279 17.50313 -0.015124 -0.016120 0.002288 1.24287 21.30679 17.11993 0.003779 -0.003240 -0.000778 6.60524 4.15683 8.45317 -0.001061 0.002855 0.003799 1.01286 18.74735 20.39341 -0.009780 0.003672 0.008011 5.49355 9.76645 17.87358 -0.008899 -0.001698 -0.011260 5.78102 23.73270 14.05700 0.008348 0.005200 -0.000812 0.85277 1.84997 11.45341 -0.017675 0.014695 0.015072 0.43792 11.65252 15.02102 -0.017806 0.012746 0.001904 -0.15380 20.56808 12.55260 -0.007572 0.001284 -0.011241 7.97999 4.66501 12.93604 -0.000362 0.000862 0.005281 -0.00828 14.31807 20.41546 0.008859 -0.002855 -0.025071 6.70039 13.83009 17.42422 0.002177 -0.003048 -0.001583 0.99870 20.01162 8.64394 -0.003080 0.004001 0.003273 4.54002 17.85528 17.64176 0.003395 -0.003896 -0.015386 1.89475 24.09060 16.69794 0.002664 -0.010524 0.007804 6.82782 23.81713 16.84260 -0.000034 0.010418 -0.002893 -0.59442 23.27099 17.78213 0.007273 -0.003455 -0.000440 6.98971 22.35063 18.78983 0.002553 -0.003687 0.006591 4.26520 0.11361 14.79503 0.001475 0.009637 -0.010807 4.12388 24.79060 16.03911 -0.000854 -0.005232 -0.005099 7.49503 24.69915 19.01965 -0.003731 -0.003095 -0.003312 4.68270 0.92892 17.02110 -0.002412 0.013722 0.000022 6.77515 0.67357 13.28147 0.006397 -0.000013 0.012306 6.43959 7.31197 18.83312 0.006913 0.006037 -0.002782 0.72191 7.93458 19.48957 0.022580 -0.030263 0.008994 1.06741 1.45984 17.50313 -0.015124 -0.016120 0.002288 4.43899 22.49940 17.87358 -0.008899 -0.001698 -0.011260 -0.61664 24.38547 15.02102 -0.017806 0.012746 0.001904 7.75495 1.09714 17.42422 0.002177 -0.003048 -0.001583 5.59458 5.12232 17.64176 0.003395 -0.003896 -0.015386 7.61932 13.36828 10.67226 -0.002090 -0.003062 -0.004223 6.07988 12.99557 10.61015 -0.010966 0.003555 -0.008424 1.66079 11.60832 11.60872 -0.004214 -0.005625 0.002080 1.35270 11.68606 13.13812 -0.010232 -0.008840 0.007738 6.97540 7.08833 11.23632 0.010552 0.008860 0.007619 0.80287 18.19806 14.08050 -0.004094 -0.002453 -0.000349 7.13436 0.45905 20.52850 -0.006210 -0.029167 -0.009573 7.68411 8.36966 11.84298 -0.005587 -0.009812 -0.002098 0.02510 16.89458 13.62812 0.002817 0.003781 0.007287 7.61780 1.95487 20.95361 0.012860 0.020189 0.003131 2.59329 7.74827 16.65612 0.010123 -0.002113 -0.013661 5.01501 17.65271 8.78943 0.004887 -0.006110 -0.001149 2.57977 5.51962 19.71562 -0.007442 -0.001212 -0.008563 1.69247 8.29016 17.84353 -0.003232 -0.004583 0.004315 6.42797 17.31095 8.24893 0.001312 -0.007464 0.005888 1.38759 5.33332 20.67373 0.015021 -0.002063 -0.000298 8.67388 0.63533 10.67226 -0.002090 -0.003062 -0.004223 7.48416 10.69762 13.36708 0.002129 -0.006027 -0.001257 -0.95676 15.21008 11.26135 0.014558 -0.019233 -0.002468 7.13444 0.26261 10.61015 -0.010966 0.003555 -0.008424 5.96610 10.87705 13.56867 -0.006965 0.001092 -0.000892 -0.13005 14.48088 12.43841 0.001536 -0.003704 -0.019324 1.05737 8.48294 11.79782 -0.000106 -0.000001 0.001551 6.72520 16.99815 13.82000 0.000495 -0.000535 0.001991 0.62520 1.16931 21.19030 -0.008327 0.005271 0.014630 1.21531 8.32570 13.34380 0.003019 0.004078 0.003689 6.34145 16.91991 12.29720 -0.003469 0.004077 -0.005499 0.95990 2.57233 20.58750 -0.009011 -0.010857 0.013360 2.14870 8.20544 8.98557 -0.000187 -0.001751 0.000343 2.70329 7.17272 7.92967 0.003312 -0.001267 -0.003718 0.60624 24.34127 11.60872 -0.004214 -0.005625 0.002080 5.78362 14.23462 13.79736 -0.002949 0.003984 -0.004488 0.29814 24.41901 13.13812 -0.010232 -0.008840 0.007738 6.29800 12.74858 13.73954 -0.005730 0.007451 -0.009037 5.07302 19.17895 18.42964 -0.007817 0.000525 0.000613 -0.09105 21.49724 19.92925 -0.001399 0.015021 0.006867 4.80934 20.75253 18.46732 -0.005479 -0.003301 -0.001494 0.25681 19.87893 19.88383 -0.012755 0.001552 -0.004536 5.92084 19.82128 11.23632 0.010552 0.008860 0.007619 1.85743 5.46510 14.08050 -0.004094 -0.002453 -0.000349 6.07980 13.19201 20.52850 -0.006210 -0.029167 -0.009573 0.62116 14.95788 17.75968 0.018736 0.014989 0.014565 6.62955 21.10262 11.84298 -0.005587 -0.009812 -0.002098 1.07966 4.16162 13.62812 0.002817 0.003781 0.007287 6.56324 14.68783 20.95361 0.012860 0.020189 0.003131 -0.18184 14.31414 16.54085 -0.005371 -0.005858 -0.016480 1.53873 20.48122 16.65612 0.010123 -0.002113 -0.013661 6.06956 4.91976 8.78943 0.004887 -0.006110 -0.001149 1.52521 18.25257 19.71562 -0.007442 -0.001212 -0.008563 4.76784 10.33715 18.21692 0.001021 -0.009858 -0.014742 0.63792 21.02311 17.84353 -0.003232 -0.004583 0.004315 7.48253 4.57800 8.24893 0.001312 -0.007464 0.005888 0.33303 18.06628 20.67373 0.015021 -0.002063 -0.000298 6.25094 9.93447 18.48762 -0.020704 0.011053 -0.001223 6.42960 23.43058 13.36708 0.002129 -0.006027 -0.001257 0.09780 2.47713 11.26135 0.014558 -0.019233 -0.002468 -0.48369 11.58070 15.36060 0.018113 0.008727 -0.001030 4.91154 23.61001 13.56867 -0.006965 0.001092 -0.000892 0.92451 1.74792 12.43841 0.001536 -0.003704 -0.019324 0.66181 12.60644 15.03311 -0.000594 -0.011782 0.002594 0.00281 21.21589 11.79782 -0.000106 -0.000001 0.001551 7.77976 4.26520 13.82000 0.000495 -0.000535 0.001991 -0.42936 13.90226 21.19030 -0.008327 0.005271 0.014630 6.58497 14.57641 16.78466 -0.003703 -0.014022 0.006619 0.16075 21.05865 13.34380 0.003019 0.004078 0.003689 7.39601 4.18695 12.29720 -0.003469 0.004077 -0.005499 -0.09466 15.30528 20.58750 -0.009011 -0.010857 0.013360 6.21726 13.06195 17.02480 0.007616 0.021699 -0.002088 1.09415 20.93839 8.98557 -0.000187 -0.001751 0.000343 5.06558 17.47747 16.89254 0.008182 0.001122 0.007341 1.64873 19.90567 7.92967 0.003312 -0.001267 -0.003718 3.62787 17.98238 17.29638 -0.012590 0.004492 0.003846 6.83818 1.50167 13.79736 -0.002949 0.003984 -0.004488 7.35256 0.01563 13.73954 -0.005730 0.007451 -0.009037 6.12758 6.44600 18.42964 -0.007817 0.000525 0.000613 0.96351 8.76429 19.92925 -0.001399 0.015021 0.006867 5.86390 8.01958 18.46732 -0.005479 -0.003301 -0.001494 1.31136 7.14597 19.88383 -0.012755 0.001552 -0.004536 1.67572 2.22492 17.75968 0.018736 0.014989 0.014565 0.87272 1.58118 16.54085 -0.005371 -0.005858 -0.016480 3.71328 23.07010 18.21692 0.001021 -0.009858 -0.014742 5.19638 22.66742 18.48762 -0.020704 0.011053 -0.001223 -1.53825 24.31366 15.36060 0.018113 0.008727 -0.001030 -0.39275 25.33940 15.03311 -0.000594 -0.011782 0.002594 7.63953 1.84346 16.78466 -0.003703 -0.014022 0.006619 7.27182 0.32900 17.02480 0.007616 0.021699 -0.002088 6.12014 4.74451 16.89254 0.008182 0.001122 0.007341 4.68242 5.24942 17.29638 -0.012590 0.004492 0.003846 8.86390 7.92914 9.18218 -0.004792 -0.006145 0.001791 4.73372 9.91924 10.30102 0.001704 -0.000418 0.002769 5.80205 6.64703 14.10706 0.002577 0.003739 0.002584 1.90660 19.00766 11.17391 -0.000502 0.003793 0.002125 5.76629 2.54693 18.93057 0.001977 0.000404 -0.000043 7.80935 20.66210 9.18218 -0.004792 -0.006145 0.001791 -0.79852 17.43228 16.65749 0.003321 0.002938 0.004891 3.67916 22.65219 10.30102 0.001704 -0.000418 0.002769 2.80386 15.68376 15.33836 -0.004071 0.000092 0.004556 4.74750 19.37999 14.10706 0.002577 0.003739 0.002584 2.96116 6.27471 11.17391 -0.000502 0.003793 0.002125 4.71173 15.27989 18.93057 0.001977 0.000404 -0.000043 1.83860 12.68409 18.99292 0.004645 0.002526 -0.002096 0.25604 4.69933 16.65749 0.003321 0.002938 0.004891 3.85842 2.95080 15.33836 -0.004071 0.000092 0.004556 0.78404 25.41704 18.99292 0.004645 0.002526 -0.002096 1.62598 9.72206 10.33902 0.002499 0.002167 0.000731 7.71155 10.27487 11.24522 0.002927 0.003369 0.000501 3.06830 5.99658 15.64846 0.001609 -0.004476 -0.002803 4.66831 19.66172 9.61499 -0.000881 0.001095 -0.001155 2.85356 3.61520 18.39092 -0.002260 -0.003481 -0.006780 0.57142 22.45501 10.33902 0.002499 0.002167 0.000731 5.97151 16.15155 15.52496 0.000250 0.006867 -0.002556 6.65699 23.00782 11.24522 0.002927 0.003369 0.000501 -0.15514 14.90686 14.52739 0.002634 0.000511 -0.005726 2.01374 18.72953 15.64846 0.001609 -0.004476 -0.002803 5.72287 6.92877 9.61499 -0.000881 0.001095 -0.001155 1.79900 16.34815 18.39092 -0.002260 -0.003481 -0.006780 4.57154 12.04648 20.01284 -0.002562 0.001395 0.003049 7.02607 3.41859 15.52496 0.000250 0.006867 -0.002556 0.89942 2.17391 14.52739 0.002634 0.000511 -0.005726 3.51698 24.77943 20.01284 -0.002562 0.001395 0.003049 ----------------------------------------------------------------------------------- total drift: -0.048056 -0.041920 -0.007627 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8318922810 eV energy without entropy= -1371.8318922810 energy(sigma->0) = -1371.83189228 d Force = 0.5235755E-03[ 0.427E-03, 0.620E-03] d Energy = 0.5612124E-03-0.376E-04 d Force = 0.1441514E+02[ 0.144E+02, 0.144E+02] d Ewald = 0.1441514E+02-0.115E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000561 1 .order -0.000524 -0.000620 -0.000427 (g-gl).g = 0.385E-02 g.g = 0.454E-02 gl.gl = 0.202E-02 g(Force) = 0.454E-02 g(Stress)= 0.000E+00 ortho = 0.213E-06 gamma = 1.90383 trial = 0.13657 opt step = 0.43829 (harmonic = 0.43829) maximal distance =0.00292325 next E = -1371.832326 (d E = -0.00100) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4210034E-03 (-0.7531403E-01) number of electron 1119.9999955 magnetization augmentation part 70.0656816 magnetization free energy = -0.135111205381E+04 energy without entropy= -0.135111205381E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1607518E-02 (-0.1796187E-02) number of electron 1119.9999955 magnetization augmentation part 70.0668296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8736 0.8736 free energy = -0.135111366132E+04 energy without entropy= -0.135111366132E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.7400021E-04 (-0.3806907E-04) number of electron 1119.9999955 magnetization augmentation part 70.0663291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 1.0470 1.6980 free energy = -0.135111358732E+04 energy without entropy= -0.135111358732E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1310618E-04 (-0.3490865E-04) number of electron 1119.9999955 magnetization augmentation part 70.0657235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2948 2.0393 0.9226 0.9226 free energy = -0.135111357422E+04 energy without entropy= -0.135111357422E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.8051720E-06 (-0.5977967E-05) number of electron 1119.9999955 magnetization augmentation part 70.0657235 magnetization free energy = -0.135111357341E+04 energy without entropy= -0.135111357341E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3557 2 -42.7078 3 -43.3557 4 -42.7179 5 -42.8622 6 -43.0023 7 -42.6935 8 -42.7078 9 -42.6160 10 -42.7179 11 -42.8622 12 -42.9566 13 -43.0023 14 -42.6935 15 -42.6160 16 -42.9566 17 -98.0385 18 -98.7590 19 -98.6992 20 -98.1494 21 -98.0385 22 -98.5098 23 -98.7712 24 -98.7590 25 -98.6992 26 -98.1494 27 -98.8677 28 -98.5098 29 -98.7712 30 -98.5076 31 -98.8677 32 -98.5076 33 -77.6475 34 -77.8438 35 -77.8666 36 -77.1842 37 -78.8537 38 -77.6475 39 -78.0667 40 -78.4378 41 -78.2510 42 -78.4365 43 -77.6781 44 -78.2859 45 -78.3435 46 -77.4728 47 -78.3696 48 -78.0102 49 -77.9864 50 -77.8438 51 -78.2540 52 -78.3448 53 -77.8666 54 -78.1713 55 -78.5320 56 -78.3042 57 -78.2853 58 -77.8209 59 -77.1842 60 -77.8314 61 -78.0907 62 -78.5410 63 -78.5665 64 -78.8366 65 -78.6045 66 -78.3952 67 -78.4270 68 -78.1872 69 -78.8537 70 -78.7848 71 -79.1870 72 -78.5524 73 -78.6528 74 -78.9024 75 -78.1487 76 -78.0667 77 -78.4378 78 -78.1016 79 -78.2510 80 -78.4365 81 -77.6781 82 -78.4483 83 -78.2859 84 -78.3435 85 -77.4728 86 -78.3796 87 -78.3696 88 -78.0102 89 -77.9864 90 -78.5071 91 -78.2540 92 -78.3448 93 -78.1194 94 -78.1713 95 -78.5320 96 -78.2259 97 -78.3042 98 -78.2853 99 -77.8209 100 -78.3558 101 -77.8314 102 -78.0907 103 -77.8492 104 -78.5410 105 -78.7929 106 -78.4398 107 -78.8828 108 -78.5665 109 -78.8366 110 -78.6045 111 -78.7420 112 -78.3952 113 -78.4270 114 -78.1872 115 -79.0320 116 -78.7848 117 -79.1870 118 -79.1262 119 -78.5524 120 -78.6528 121 -78.9024 122 -78.6572 123 -78.1487 124 -78.6581 125 -78.1016 126 -78.4483 127 -78.3796 128 -78.5071 129 -78.1194 130 -78.2259 131 -78.3558 132 -77.8492 133 -78.7929 134 -78.4398 135 -78.8828 136 -78.7420 137 -79.0320 138 -79.1262 139 -78.6572 140 -78.6581 141 -42.6117 142 -42.1674 143 -41.8641 144 -42.2005 145 -41.8427 146 -42.0636 147 -41.4069 148 -41.5749 149 -42.3733 150 -42.3683 151 -41.7252 152 -41.8590 153 -41.8473 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2577078 Edisp (eV): -20.71917 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311311.85612314450.96607************ 992.22499 1901.47994 892.43759 Hartree330208.65810332284.09190************ 771.46254 1481.04267 634.73010 E(xc) -5018.97763 -5013.61980 -5019.70180 1.36975 1.87875 1.22364 Local ************************630921.24788 -1696.06947 -3305.77357 -1513.29365 n-local -1367.84613 -1362.59376 -1378.18288 -1.00918 8.73761 -1.18074 augment 324.40914 314.51965 325.58190 -3.71063 -3.95710 -0.03590 Kinetic 20555.15158 20346.98896 20548.13168 -57.79105 -84.59357 -14.23906 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.72757 -22.99680 -20.83626 0.60827 1.02112 0.69911 ------------------------------------------------------------------------------------- Total -2.65663 -14.74734 -5.80651 7.08522 -0.16415 0.34108 in kB -0.62168 -3.45106 -1.35880 1.65803 -0.03841 0.07982 external pressure = -1.81 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.273E+02 0.270E+02 0.312E+03 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-0.00801 14.31751 20.41599 0.003563 -0.006023 -0.018937 6.70053 13.83051 17.42416 0.006222 0.006494 -0.001523 0.99723 20.01180 8.64285 -0.003207 0.002502 0.000669 4.53963 17.85562 17.64181 0.011090 -0.005016 -0.014671 1.89573 24.09017 16.69881 0.005158 -0.012392 0.007617 6.82838 23.81722 16.84229 0.005799 0.012728 0.000357 -0.59377 23.27121 17.78225 0.006185 -0.001689 0.000205 6.99008 22.35069 18.78929 0.004327 -0.005615 0.006388 4.26504 0.11316 14.79539 0.003986 0.005596 -0.001670 4.12451 24.79084 16.03919 -0.000384 -0.006972 -0.008351 7.49526 24.69909 19.01971 -0.003716 0.000971 -0.003661 4.68320 0.92875 17.02154 -0.002590 0.005956 -0.006167 6.77482 0.67389 13.28112 0.003401 0.001281 0.010131 6.44027 7.31232 18.83269 0.007786 -0.000502 -0.003416 0.72268 7.93376 19.49069 0.021623 -0.022342 0.012484 1.06770 1.45978 17.50299 -0.011264 -0.013022 0.007050 4.43875 22.49894 17.87268 -0.004326 -0.004014 -0.012693 -0.61588 24.38532 15.02148 -0.006395 0.008283 -0.002045 7.75508 1.09756 17.42416 0.006222 0.006494 -0.001523 5.59419 5.12266 17.64181 0.011090 -0.005016 -0.014671 7.61811 13.36573 10.67090 0.006033 -0.005258 0.001437 6.07779 12.99647 10.61076 -0.015070 -0.001271 -0.005404 1.66009 11.60827 11.60950 -0.003573 -0.004888 0.002010 1.35222 11.68647 13.13906 -0.004649 -0.002196 -0.000916 6.97506 7.08806 11.23568 0.002710 0.006308 0.000491 0.80285 18.19866 14.08023 -0.005501 -0.002771 -0.001009 7.13445 0.45932 20.52869 -0.004516 -0.030833 -0.009803 7.68332 8.36940 11.84251 -0.006085 -0.012088 -0.002432 0.02570 16.89509 13.62692 0.002649 0.004769 0.007939 7.61796 1.95475 20.95387 0.013756 0.023296 0.004495 2.59400 7.74880 16.65813 0.008855 -0.000920 -0.014127 5.01524 17.65229 8.78805 -0.008846 0.011767 0.006697 2.57901 5.51781 19.71484 -0.016164 0.005953 0.002049 1.69155 8.29004 17.84440 -0.002811 -0.003905 0.006326 6.42856 17.31074 8.24866 -0.010154 -0.012606 0.008300 1.38779 5.33172 20.67478 0.014663 -0.000638 -0.002648 8.67267 0.63277 10.67090 0.006033 -0.005258 0.001437 7.48474 10.69792 13.36691 0.005378 -0.007212 -0.005628 -0.95711 15.20808 11.26115 0.011806 -0.017821 -0.000423 7.13235 0.26351 10.61076 -0.015070 -0.001271 -0.005404 5.96665 10.87765 13.56836 -0.001506 0.001222 0.001855 -0.12908 14.47843 12.43707 -0.001786 -0.003036 -0.012537 1.05743 8.48383 11.79737 -0.000675 0.001481 -0.002089 6.72537 16.99847 13.81992 -0.001317 -0.003752 0.008898 0.62440 1.16847 21.19038 -0.003778 0.009221 0.006431 1.21368 8.32645 13.34355 0.002053 0.000867 -0.000731 6.34077 16.92013 12.29729 0.001002 0.008135 0.000641 0.95966 2.57173 20.58821 -0.008046 -0.012195 0.013559 2.14812 8.20546 8.98458 -0.000586 -0.001201 -0.000104 2.70181 7.17229 7.92859 0.001639 -0.000799 -0.002136 0.60553 24.34122 11.60950 -0.003573 -0.004888 0.002010 5.78387 14.23581 13.79545 -0.003756 0.004916 -0.003277 0.29766 24.41942 13.13906 -0.004649 -0.002196 -0.000916 6.29726 12.74947 13.74023 -0.002367 0.005108 -0.008233 5.07342 19.17913 18.42964 -0.006845 0.002774 0.001954 -0.08959 21.49636 19.93043 -0.004321 0.009064 0.003561 4.81054 20.75270 18.46599 -0.007704 0.001392 -0.002603 0.25714 19.87769 19.88509 -0.013506 0.000380 -0.007570 5.92050 19.82101 11.23568 0.002710 0.006308 0.000491 1.85741 5.46570 14.08023 -0.005501 -0.002771 -0.001009 6.07989 13.19227 20.52869 -0.004516 -0.030833 -0.009803 0.62194 14.95753 17.75985 0.015650 0.011658 0.013863 6.62876 21.10235 11.84251 -0.006085 -0.012088 -0.002432 1.08026 4.16214 13.62692 0.002649 0.004769 0.007939 6.56340 14.68771 20.95387 0.013756 0.023296 0.004495 -0.18108 14.31435 16.54076 -0.007345 -0.005991 -0.021330 1.53944 20.48176 16.65813 0.008855 -0.000920 -0.014127 6.06980 4.91933 8.78805 -0.008846 0.011767 0.006697 1.52445 18.25077 19.71484 -0.016164 0.005953 0.002049 4.76533 10.33453 18.21426 -0.001736 -0.007789 -0.014788 0.63699 21.02300 17.84440 -0.002811 -0.003905 0.006326 7.48312 4.57779 8.24866 -0.010154 -0.012606 0.008300 0.33323 18.06468 20.67478 0.014663 -0.000638 -0.002648 6.24911 9.93640 18.48800 -0.023497 0.009970 -0.002399 6.43018 23.43087 13.36691 0.005378 -0.007212 -0.005628 0.09745 2.47513 11.26115 0.011806 -0.017821 -0.000423 -0.48286 11.58055 15.36059 0.008222 0.008856 0.003259 4.91209 23.61060 13.56836 -0.001506 0.001222 0.001855 0.92548 1.74547 12.43707 -0.001786 -0.003036 -0.012537 0.66299 12.60607 15.03406 -0.000813 -0.006801 0.002593 0.00287 21.21679 11.79737 -0.000675 0.001481 -0.002089 7.77993 4.26552 13.81992 -0.001317 -0.003752 0.008898 -0.43016 13.90143 21.19038 -0.003778 0.009221 0.006431 6.58487 14.57685 16.78459 -0.002494 -0.014109 0.008468 0.15912 21.05940 13.34355 0.002053 0.000867 -0.000731 7.39533 4.18717 12.29729 0.001002 0.008135 0.000641 -0.09490 15.30469 20.58821 -0.008046 -0.012195 0.013559 6.21777 13.06262 17.02444 0.002664 0.012206 -0.004243 1.09356 20.93842 8.98458 -0.000586 -0.001201 -0.000104 5.06492 17.47772 16.89239 0.007229 0.001650 0.008871 1.64725 19.90525 7.92859 0.001639 -0.000799 -0.002136 3.62769 17.98340 17.29665 -0.020245 0.004911 0.000717 6.83843 1.50286 13.79545 -0.003756 0.004916 -0.003277 7.35182 0.01652 13.74023 -0.002367 0.005108 -0.008233 6.12798 6.44617 18.42964 -0.006845 0.002774 0.001954 0.96496 8.76341 19.93043 -0.004321 0.009064 0.003561 5.86509 8.01975 18.46599 -0.007704 0.001392 -0.002603 1.31170 7.14474 19.88509 -0.013506 0.000380 -0.007570 1.67650 2.22458 17.75985 0.015650 0.011658 0.013863 0.87347 1.58140 16.54076 -0.007345 -0.005991 -0.021330 3.71077 23.06748 18.21426 -0.001736 -0.007789 -0.014788 5.19455 22.66936 18.48800 -0.023497 0.009970 -0.002399 -1.53742 24.31351 15.36059 0.008222 0.008856 0.003259 -0.39157 25.33902 15.03406 -0.000813 -0.006801 0.002593 7.63942 1.84390 16.78459 -0.002494 -0.014109 0.008468 7.27233 0.32967 17.02444 0.002664 0.012206 -0.004243 6.11948 4.74476 16.89239 0.007229 0.001650 0.008871 4.68225 5.25045 17.29665 -0.020245 0.004911 0.000717 8.86309 7.92881 9.18174 -0.004057 -0.005825 0.001476 4.73323 9.91978 10.30039 0.002464 -0.000192 0.002644 5.80221 6.64723 14.10751 0.003113 0.003960 0.002968 1.90634 19.00837 11.17375 -0.000169 0.002689 0.001485 5.76659 2.54675 18.93080 0.001810 0.000559 -0.000431 7.80853 20.66176 9.18174 -0.004057 -0.005825 0.001476 -0.79816 17.43164 16.65790 0.002573 0.003580 0.004031 3.67867 22.65273 10.30039 0.002464 -0.000192 0.002644 2.80333 15.68402 15.33876 -0.002570 -0.000266 0.005051 4.74765 19.38019 14.10751 0.003113 0.003960 0.002968 2.96090 6.27541 11.17375 -0.000169 0.002689 0.001485 4.71203 15.27971 18.93080 0.001810 0.000559 -0.000431 1.83936 12.68421 18.99310 0.003249 0.003219 -0.000718 0.25640 4.69869 16.65790 0.002573 0.003580 0.004031 3.85789 2.95107 15.33876 -0.002570 -0.000266 0.005051 0.78480 25.41716 18.99310 0.003249 0.003219 -0.000718 1.62571 9.72213 10.33840 0.003277 0.004157 -0.000227 7.71143 10.27500 11.24493 0.002564 0.001891 -0.000064 3.06748 5.99708 15.64947 0.002725 -0.005118 -0.003669 4.66760 19.66246 9.61360 -0.001643 0.000835 -0.001568 2.85425 3.61403 18.39161 -0.003006 -0.002577 -0.006224 0.57115 22.45509 10.33840 0.003277 0.004157 -0.000227 5.97143 16.15209 15.52486 -0.000365 0.006468 -0.001529 6.65687 23.00795 11.24493 0.002564 0.001891 -0.000064 -0.15492 14.90667 14.52696 0.003355 0.001164 -0.006550 2.01292 18.73003 15.64947 0.002725 -0.005118 -0.003669 5.72216 6.92951 9.61360 -0.001643 0.000835 -0.001568 1.79969 16.34698 18.39161 -0.003006 -0.002577 -0.006224 4.57193 12.04656 20.01377 -0.001676 0.002028 0.003098 7.02598 3.41914 15.52486 -0.000365 0.006468 -0.001529 0.89964 2.17371 14.52696 0.003355 0.001164 -0.006550 3.51738 24.77951 20.01377 -0.001676 0.002028 0.003098 ----------------------------------------------------------------------------------- total drift: -0.022831 -0.041808 0.023521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8327460768 eV energy without entropy= -1371.8327460768 energy(sigma->0) = -1371.83274608 d Force = 0.7695084E-03[ 0.596E-03, 0.943E-03] d Energy = 0.8537958E-03-0.843E-04 d Force = 0.3185786E+02[ 0.319E+02, 0.319E+02] d Ewald = 0.3185786E+02 0.101E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5527940E-02 (-0.3004680E+00) number of electron 1119.9999950 magnetization augmentation part 70.0631165 magnetization free energy = -0.135110804628E+04 energy without entropy= -0.135110804628E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.6459495E-02 (-0.7135179E-02) number of electron 1119.9999950 magnetization augmentation part 70.0654949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8713 0.8713 free energy = -0.135111450577E+04 energy without entropy= -0.135111450577E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.2861182E-03 (-0.1500595E-03) number of electron 1119.9999950 magnetization augmentation part 70.0643353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 1.0474 1.7131 free energy = -0.135111421965E+04 energy without entropy= -0.135111421965E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7069107E-04 (-0.1360863E-03) number of electron 1119.9999950 magnetization augmentation part 70.0630477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 2.0356 0.9176 0.9176 free energy = -0.135111414896E+04 energy without entropy= -0.135111414896E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7040129E-05 (-0.2386199E-04) number of electron 1119.9999950 magnetization augmentation part 70.0634700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 2.4703 1.0123 1.0123 0.8450 free energy = -0.135111414192E+04 energy without entropy= -0.135111414192E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3307418E-05 (-0.8056930E-05) number of electron 1119.9999950 magnetization augmentation part 70.0634700 magnetization free energy = -0.135111414523E+04 energy without entropy= -0.135111414523E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3595 2 -42.7120 3 -43.3595 4 -42.7169 5 -42.8671 6 -42.9979 7 -42.6936 8 -42.7120 9 -42.6168 10 -42.7169 11 -42.8671 12 -42.9550 13 -42.9979 14 -42.6936 15 -42.6168 16 -42.9550 17 -98.0429 18 -98.7589 19 -98.7053 20 -98.1521 21 -98.0429 22 -98.5129 23 -98.7737 24 -98.7589 25 -98.7053 26 -98.1521 27 -98.8642 28 -98.5129 29 -98.7737 30 -98.5093 31 -98.8642 32 -98.5093 33 -77.6488 34 -77.8419 35 -77.8747 36 -77.1944 37 -78.8514 38 -77.6488 39 -78.0696 40 -78.4437 41 -78.2558 42 -78.4500 43 -77.6791 44 -78.2846 45 -78.3443 46 -77.4717 47 -78.3720 48 -78.0125 49 -77.9883 50 -77.8419 51 -78.2557 52 -78.3429 53 -77.8747 54 -78.1680 55 -78.5353 56 -78.3011 57 -78.2879 58 -77.8251 59 -77.1944 60 -77.8374 61 -78.0927 62 -78.5449 63 -78.5708 64 -78.8400 65 -78.6017 66 -78.3945 67 -78.4329 68 -78.1832 69 -78.8514 70 -78.7843 71 -79.1947 72 -78.5538 73 -78.6545 74 -78.8969 75 -78.1504 76 -78.0696 77 -78.4437 78 -78.1075 79 -78.2558 80 -78.4500 81 -77.6791 82 -78.4449 83 -78.2846 84 -78.3443 85 -77.4717 86 -78.3778 87 -78.3720 88 -78.0125 89 -77.9883 90 -78.5004 91 -78.2557 92 -78.3429 93 -78.1197 94 -78.1680 95 -78.5353 96 -78.2279 97 -78.3011 98 -78.2879 99 -77.8251 100 -78.3535 101 -77.8374 102 -78.0927 103 -77.8469 104 -78.5449 105 -78.7955 106 -78.4369 107 -78.8742 108 -78.5708 109 -78.8400 110 -78.6017 111 -78.7412 112 -78.3945 113 -78.4329 114 -78.1832 115 -79.0384 116 -78.7843 117 -79.1947 118 -79.1299 119 -78.5538 120 -78.6545 121 -78.8969 122 -78.6587 123 -78.1504 124 -78.6577 125 -78.1075 126 -78.4449 127 -78.3778 128 -78.5004 129 -78.1197 130 -78.2279 131 -78.3535 132 -77.8469 133 -78.7955 134 -78.4369 135 -78.8742 136 -78.7412 137 -79.0384 138 -79.1299 139 -78.6587 140 -78.6577 141 -42.6170 142 -42.1658 143 -41.8684 144 -42.1962 145 -41.8539 146 -42.0658 147 -41.4005 148 -41.5776 149 -42.3761 150 -42.3669 151 -41.7249 152 -41.8784 153 -41.8351 154 -41.9951 155 -41.7756 156 -41.2557 157 -42.6170 158 -42.0403 159 -42.4059 160 -42.1658 161 -42.0485 162 -42.4281 163 -41.5871 164 -42.1169 165 -42.8515 166 -42.1024 167 -42.0651 168 -41.8348 169 -41.6306 170 -42.2693 171 -41.8684 172 -42.5677 173 -42.1962 174 -42.2137 175 -41.4681 176 -43.0371 177 -42.1104 178 -40.9205 179 -41.8539 180 -42.0658 181 -41.4005 182 -41.8170 183 -41.5776 184 -42.3761 185 -42.3669 186 -42.3159 187 -41.7249 188 -41.8784 189 -41.8351 190 -42.3602 191 -41.9951 192 -41.7756 193 -41.2557 194 -42.4513 195 -42.0403 196 -42.4059 197 -42.6050 198 -42.0485 199 -42.4281 200 -42.7410 201 -41.5871 202 -42.1169 203 -42.8515 204 -42.1641 205 -42.1024 206 -42.0651 207 -41.8348 208 -41.9491 209 -41.6306 210 -42.2003 211 -42.2693 212 -42.2575 213 -42.5677 214 -42.2137 215 -41.4681 216 -43.0371 217 -42.1104 218 -40.9205 219 -41.8170 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24.42025 13.14096 0.006749 0.011031 -0.017892 6.29578 12.75125 13.74159 0.004493 0.000693 -0.006606 5.07424 19.17947 18.42964 -0.004606 0.007627 0.004782 -0.08669 21.49460 19.93278 -0.009969 -0.002168 -0.002712 4.81293 20.75304 18.46331 -0.011690 0.010534 -0.004249 0.25780 19.87522 19.88761 -0.014205 -0.002416 -0.013158 5.91983 19.82047 11.23441 -0.013172 0.001050 -0.013951 1.85738 5.46690 14.07968 -0.008230 -0.003674 -0.001946 6.08009 13.19280 20.52908 -0.000682 -0.033951 -0.010002 0.62351 14.95684 17.76018 0.009902 0.005183 0.013053 6.62718 21.10183 11.84158 -0.006762 -0.015967 -0.002621 1.08144 4.16317 13.62453 0.002496 0.006905 0.009541 6.56371 14.68747 20.95439 0.015853 0.029242 0.007201 -0.17958 14.31478 16.54058 -0.011145 -0.006259 -0.030673 1.54085 20.48282 16.66216 0.006286 0.001582 -0.015152 6.07026 4.91848 8.78530 -0.036285 0.047669 0.022180 1.52292 18.24716 19.71328 -0.033099 0.020774 0.023344 4.76030 10.32928 18.20894 -0.005949 -0.004804 -0.015481 0.63514 21.02277 17.84615 -0.000988 -0.002097 0.009764 7.48431 4.57737 8.24811 -0.033198 -0.022828 0.013599 0.33363 18.06149 20.67688 0.014593 0.002827 -0.007321 6.24546 9.94027 18.48875 -0.030148 0.007439 -0.006098 6.43136 23.43147 13.36657 0.011907 -0.009596 -0.013961 0.09675 2.47113 11.26075 0.006779 -0.014699 0.004107 -0.48120 11.58025 15.36057 -0.011451 0.009322 0.012072 4.91319 23.61180 13.56773 0.009671 0.001511 0.007779 0.92743 1.74058 12.43440 -0.008234 -0.001441 0.000633 0.66535 12.60531 15.03597 -0.000832 0.003170 0.002906 0.00297 21.21859 11.79645 -0.001612 0.004755 -0.009421 7.78026 4.26616 13.81975 -0.004748 -0.010370 0.023312 -0.43175 13.89975 21.19055 0.005997 0.017614 -0.010260 6.58466 14.57773 16.78444 0.000100 -0.014224 0.012459 0.15586 21.06090 13.34306 0.000799 -0.005102 -0.008653 7.39395 4.18761 12.29746 0.010101 0.016249 0.013137 -0.09539 15.30351 20.58963 -0.005903 -0.014968 0.013984 6.21880 13.06397 17.02370 -0.006914 -0.006458 -0.008274 1.09238 20.93846 8.98261 -0.000934 -0.000429 -0.000515 5.06362 17.47822 16.89208 0.005841 0.003053 0.012077 1.64430 19.90440 7.92642 -0.001372 0.000076 0.001522 3.62733 17.98545 17.29718 -0.035223 0.005780 -0.005331 6.83894 1.50524 13.79163 -0.005285 0.006363 -0.001297 7.35034 0.01829 13.74159 0.004493 0.000693 -0.006606 6.12880 6.44651 18.42964 -0.004606 0.007627 0.004782 0.96787 8.76165 19.93278 -0.009969 -0.002168 -0.002712 5.86749 8.02009 18.46331 -0.011690 0.010534 -0.004249 1.31236 7.14227 19.88761 -0.014205 -0.002416 -0.013158 1.67807 2.22389 17.76018 0.009902 0.005183 0.013053 0.87498 1.58182 16.54058 -0.011145 -0.006259 -0.030673 3.70574 23.06224 18.20894 -0.005949 -0.004804 -0.015481 5.19090 22.67322 18.48875 -0.030148 0.007439 -0.006098 -1.53576 24.31320 15.36057 -0.011451 0.009322 0.012072 -0.38921 25.33827 15.03597 -0.000832 0.003170 0.002906 7.63921 1.84477 16.78444 0.000100 -0.014224 0.012459 7.27336 0.33101 17.02370 -0.006914 -0.006458 -0.008274 6.11818 4.74526 16.89208 0.005841 0.003053 0.012077 4.68189 5.25250 17.29718 -0.035223 0.005780 -0.005331 8.86146 7.92814 9.18085 -0.002979 -0.004011 0.001683 4.73225 9.92086 10.29912 0.003778 0.000479 0.004126 5.80252 6.64763 14.10840 0.003423 0.004245 0.005722 1.90583 19.00977 11.17342 -0.000819 0.002329 -0.000961 5.76720 2.54639 18.93124 0.002553 0.001553 0.000595 7.80690 20.66109 9.18085 -0.002979 -0.004011 0.001683 -0.79745 17.43036 16.65873 0.001819 0.004074 0.003412 3.67769 22.65382 10.29912 0.003778 0.000479 0.004126 2.80228 15.68455 15.33957 0.001148 -0.003516 0.005910 4.74796 19.38058 14.10840 0.003423 0.004245 0.005722 2.96038 6.27682 11.17342 -0.000819 0.002329 -0.000961 4.71264 15.27934 18.93124 0.002553 0.001553 0.000595 1.84088 12.68445 18.99347 0.001342 0.003294 0.001898 0.25711 4.69740 16.65873 0.001819 0.004074 0.003412 3.85684 2.95160 15.33957 0.001148 -0.003516 0.005910 0.78632 25.41741 18.99347 0.001342 0.003294 0.001898 1.62515 9.72228 10.33716 0.004600 0.007596 -0.000600 7.71120 10.27525 11.24435 0.002486 -0.000507 -0.000473 3.06584 5.99808 15.65150 0.004804 -0.005666 -0.005265 4.66618 19.66394 9.61083 -0.000284 -0.000225 -0.003289 2.85564 3.61169 18.39301 -0.004066 0.000122 -0.007028 0.57060 22.45523 10.33716 0.004600 0.007596 -0.000600 5.97125 16.15318 15.52467 -0.001037 0.006402 0.000710 6.65664 23.00820 11.24435 0.002486 -0.000507 -0.000473 -0.15448 14.90627 14.52610 0.003375 0.003804 -0.007264 2.01129 18.73103 15.65150 0.004804 -0.005666 -0.005265 5.72074 6.93099 9.61083 -0.000284 -0.000225 -0.003289 1.80108 16.34465 18.39301 -0.004066 0.000122 -0.007028 4.57272 12.04673 20.01564 -0.000469 0.003566 0.004591 7.02581 3.42023 15.52467 -0.001037 0.006402 0.000710 0.90008 2.17332 14.52610 0.003375 0.003804 -0.007264 3.51816 24.77968 20.01564 -0.000469 0.003566 0.004591 ----------------------------------------------------------------------------------- total drift: -0.034725 -0.064421 0.003567 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8328259005 eV energy without entropy= -1371.8328259005 energy(sigma->0) = -1371.83282590 d Force =-0.2008235E-04[-0.123E-02, 0.119E-02] d Energy = 0.7982379E-04-0.999E-04 d Force = 0.6375666E+02[ 0.638E+02, 0.637E+02] d Ewald = 0.6375666E+02 0.517E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1555036E-02 (-0.7745913E-01) number of electron 1119.9999953 magnetization augmentation part 70.0653627 magnetization free energy = -0.135111258689E+04 energy without entropy= -0.135111258689E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1634375E-02 (-0.1809659E-02) number of electron 1119.9999953 magnetization augmentation part 70.0644397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8601 0.8601 free energy = -0.135111422126E+04 energy without entropy= -0.135111422126E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7155183E-04 (-0.3973477E-04) number of electron 1119.9999953 magnetization augmentation part 70.0647442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 1.0576 1.6693 free energy = -0.135111414971E+04 energy without entropy= -0.135111414971E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1342758E-04 (-0.3562657E-04) number of electron 1119.9999953 magnetization augmentation part 70.0652331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 2.0188 0.9050 0.9050 free energy = -0.135111413628E+04 energy without entropy= -0.135111413628E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.7124618E-07 (-0.5822478E-05) number of electron 1119.9999953 magnetization augmentation part 70.0652331 magnetization free energy = -0.135111413635E+04 energy without entropy= -0.135111413635E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3591 2 -42.7110 3 -43.3591 4 -42.7174 5 -42.8663 6 -42.9992 7 -42.6944 8 -42.7110 9 -42.6156 10 -42.7174 11 -42.8663 12 -42.9558 13 -42.9992 14 -42.6944 15 -42.6156 16 -42.9558 17 -98.0419 18 -98.7597 19 -98.7029 20 -98.1492 21 -98.0419 22 -98.5113 23 -98.7736 24 -98.7597 25 -98.7029 26 -98.1492 27 -98.8653 28 -98.5113 29 -98.7736 30 -98.5084 31 -98.8653 32 -98.5084 33 -77.6499 34 -77.8439 35 -77.8728 36 -77.1899 37 -78.8535 38 -77.6499 39 -78.0688 40 -78.4418 41 -78.2541 42 -78.4443 43 -77.6782 44 -78.2849 45 -78.3448 46 -77.4712 47 -78.3718 48 -78.0126 49 -77.9864 50 -77.8439 51 -78.2557 52 -78.3449 53 -77.8728 54 -78.1696 55 -78.5342 56 -78.3029 57 -78.2874 58 -77.8219 59 -77.1899 60 -77.8346 61 -78.0933 62 -78.5439 63 -78.5688 64 -78.8393 65 -78.6023 66 -78.3951 67 -78.4315 68 -78.1841 69 -78.8535 70 -78.7850 71 -79.1927 72 -78.5534 73 -78.6545 74 -78.8985 75 -78.1507 76 -78.0688 77 -78.4418 78 -78.1049 79 -78.2541 80 -78.4443 81 -77.6782 82 -78.4461 83 -78.2849 84 -78.3448 85 -77.4712 86 -78.3787 87 -78.3718 88 -78.0126 89 -77.9864 90 -78.5027 91 -78.2557 92 -78.3449 93 -78.1193 94 -78.1696 95 -78.5342 96 -78.2274 97 -78.3029 98 -78.2874 99 -77.8219 100 -78.3538 101 -77.8346 102 -78.0933 103 -77.8481 104 -78.5439 105 -78.7949 106 -78.4380 107 -78.8769 108 -78.5688 109 -78.8393 110 -78.6023 111 -78.7411 112 -78.3951 113 -78.4315 114 -78.1841 115 -79.0354 116 -78.7850 117 -79.1927 118 -79.1286 119 -78.5534 120 -78.6545 121 -78.8985 122 -78.6577 123 -78.1507 124 -78.6578 125 -78.1049 126 -78.4461 127 -78.3787 128 -78.5027 129 -78.1193 130 -78.2274 131 -78.3538 132 -77.8481 133 -78.7949 134 -78.4380 135 -78.8769 136 -78.7411 137 -79.0354 138 -79.1286 139 -78.6577 140 -78.6578 141 -42.6153 142 -42.1685 143 -41.8671 144 -42.1997 145 -41.8495 146 -42.0656 147 -41.4023 148 -41.5769 149 -42.3752 150 -42.3664 151 -41.7245 152 -41.8697 153 -41.8403 154 -41.9971 155 -41.7798 156 -41.2573 157 -42.6153 158 -42.0388 159 -42.4005 160 -42.1685 161 -42.0505 162 -42.4236 163 -41.5876 164 -42.1148 165 -42.8559 166 -42.1033 167 -42.0674 168 -41.8356 169 -41.6301 170 -42.2699 171 -41.8671 172 -42.5668 173 -42.1997 174 -42.2109 175 -41.4689 176 -43.0410 177 -42.1107 178 -40.9245 179 -41.8495 180 -42.0656 181 -41.4023 182 -41.8184 183 -41.5769 184 -42.3752 185 -42.3664 186 -42.3148 187 -41.7245 188 -41.8697 189 -41.8403 190 -42.3546 191 -41.9971 192 -41.7798 193 -41.2573 194 -42.4492 195 -42.0388 196 -42.4005 197 -42.6012 198 -42.0505 199 -42.4236 200 -42.7385 201 -41.5876 202 -42.1148 203 -42.8559 204 -42.1642 205 -42.1033 206 -42.0674 207 -41.8356 208 -41.9456 209 -41.6301 210 -42.2008 211 -42.2699 212 -42.2555 213 -42.5668 214 -42.2109 215 -41.4689 216 -43.0410 217 -42.1107 218 -40.9245 219 -41.8184 220 -42.3148 221 -42.3546 222 -42.4492 223 -42.6012 224 -42.7385 225 -42.1642 226 -41.9456 227 -42.2008 228 -42.2555 229 -39.1720 230 -38.5440 231 -38.7403 232 -38.6716 233 -38.7719 234 -39.1720 235 -39.0267 236 -38.5440 237 -38.7640 238 -38.7403 239 -38.6716 240 -38.7719 241 -38.7625 242 -39.0267 243 -38.7640 244 -38.7625 245 -96.5216 246 -96.3413 247 -96.9399 248 -96.6657 249 -96.7056 250 -96.5216 251 -97.3757 252 -96.3413 253 -97.2568 254 -96.9399 255 -96.6657 256 -96.7056 257 -96.0937 258 -97.3757 259 -97.2568 260 -96.0937 E-fermi : -3.3498 XC(G=0): -4.1983 alpha+bet : -3.4415 Fermi energy: -3.3497531316 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8777 2.00000 2 -31.8777 2.00000 3 -31.7460 2.00000 4 -31.7460 2.00000 5 -31.5034 2.00000 6 -31.5034 2.00000 7 -31.4973 2.00000 8 -31.4973 2.00000 9 -31.4921 2.00000 10 -31.4921 2.00000 11 -31.4684 2.00000 12 -31.4684 2.00000 13 -31.3920 2.00000 14 -31.3919 2.00000 15 -31.2649 2.00000 16 -31.2649 2.00000 17 -27.2530 2.00000 18 -27.2530 2.00000 19 -27.1936 2.00000 20 -27.1936 2.00000 21 -27.1577 2.00000 22 -27.1577 2.00000 23 -27.0434 2.00000 24 -27.0434 2.00000 25 -26.9275 2.00000 26 -26.9275 2.00000 27 -26.8519 2.00000 28 -26.8519 2.00000 29 -26.5086 2.00000 30 -26.5086 2.00000 31 -26.3769 2.00000 32 -26.3769 2.00000 33 -23.8168 2.00000 34 -23.8167 2.00000 35 -23.8064 2.00000 36 -23.8062 2.00000 37 -23.7559 2.00000 38 -23.7557 2.00000 39 -23.6632 2.00000 40 -23.6632 2.00000 41 -23.6215 2.00000 42 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-.103E-01 0.432E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.34094 15.12922 10.28636 0.001903 0.017845 -0.007770 -0.38880 6.25700 12.68046 -0.000509 0.002855 0.011438 2.39550 2.39626 10.28636 0.001903 0.017845 -0.007770 1.52781 10.09237 15.97935 0.006723 -0.012008 0.005128 5.86635 15.36911 9.76868 -0.001641 -0.000369 -0.004213 8.43178 7.56313 18.82315 0.007677 0.005498 0.039611 3.73831 12.77180 12.80873 -0.003275 0.002693 0.003545 -1.44335 18.98996 12.68046 -0.000509 0.002855 0.011438 8.09314 13.97440 18.89208 0.000331 -0.003916 0.003373 0.47325 22.82532 15.97935 0.006723 -0.012008 0.005128 6.92090 2.63616 9.76868 -0.001641 -0.000369 -0.004213 6.22035 10.21383 15.92808 -0.007321 0.012028 0.010359 7.37723 20.29609 18.82315 0.007677 0.005498 0.039611 4.79287 0.03884 12.80873 -0.003275 0.002693 0.003545 9.14770 1.24145 18.89208 0.000331 -0.003916 0.003373 5.16579 22.94679 15.92808 -0.007321 0.012028 0.010359 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18.19925 14.07996 -0.006943 -0.003217 -0.001529 7.13455 0.45958 20.52888 -0.002565 -0.032406 -0.009904 7.68254 8.36914 11.84205 -0.006448 -0.013508 -0.002664 0.02628 16.89560 13.62574 0.002571 0.005756 0.008695 7.61811 1.95463 20.95413 0.014955 0.025950 0.005774 2.59469 7.74933 16.66011 0.007603 0.000517 -0.014296 5.01547 17.65187 8.78670 -0.022237 0.029316 0.014065 2.57826 5.51604 19.71407 -0.024652 0.013182 0.012505 1.69064 8.28993 17.84526 -0.001746 -0.002714 0.008021 6.42915 17.31053 8.24839 -0.021719 -0.017717 0.010920 1.38798 5.33015 20.67581 0.014744 0.000868 -0.004962 8.67148 0.63026 10.66956 0.014297 -0.008026 0.007165 7.48532 10.69821 13.36674 0.008595 -0.008249 -0.009627 -0.95745 15.20612 11.26095 0.009655 -0.016627 0.001808 7.13028 0.26440 10.61136 -0.019493 -0.006030 -0.002211 5.96719 10.87824 13.56805 0.004067 0.001373 0.004675 -0.12812 14.47602 12.43576 -0.004960 -0.002246 -0.006112 1.05748 8.48472 11.79692 -0.001102 0.003220 -0.005839 6.72553 16.99879 13.81984 -0.003018 -0.007174 0.016317 0.62362 1.16765 21.19046 0.001153 0.013277 -0.001929 1.21208 8.32719 13.34331 0.001607 -0.001511 -0.004014 6.34009 16.92034 12.29737 0.005547 0.012248 0.006848 0.95942 2.57115 20.58891 -0.006793 -0.013964 0.013906 2.14754 8.20548 8.98361 -0.000830 -0.001080 -0.000491 2.70036 7.17187 7.92752 -0.000267 -0.000362 -0.000296 0.60484 24.34117 11.61026 -0.002913 -0.004129 0.001986 5.78412 14.23698 13.79357 -0.004494 0.005613 -0.002519 0.29719 24.41983 13.14000 0.000943 0.004405 -0.009171 6.29653 12.75035 13.74090 0.000953 0.002950 -0.007393 5.07382 19.17929 18.42964 -0.005680 0.005115 0.003377 -0.08817 21.49550 19.93158 -0.006664 0.003851 0.000920 4.81171 20.75287 18.46467 -0.009380 0.005895 -0.003404 0.25746 19.87648 19.88633 -0.013884 -0.000728 -0.010385 5.92017 19.82075 11.23506 -0.005151 0.003747 -0.006850 1.85739 5.46629 14.07996 -0.006943 -0.003217 -0.001529 6.07999 13.19253 20.52888 -0.002565 -0.032406 -0.009904 0.62271 14.95719 17.76001 0.012972 0.008534 0.013558 6.62798 21.10209 11.84205 -0.006448 -0.013508 -0.002664 1.08084 4.16265 13.62574 0.002571 0.005756 0.008695 6.56355 14.68759 20.95413 0.014955 0.025950 0.005774 -0.18035 14.31456 16.54067 -0.009195 -0.006187 -0.025679 1.54013 20.48228 16.66011 0.007603 0.000517 -0.014296 6.07002 4.91891 8.78670 -0.022237 0.029316 0.014065 1.52370 18.24899 19.71407 -0.024652 0.013182 0.012505 4.76285 10.33195 18.21164 -0.003902 -0.006587 -0.015164 0.63608 21.02289 17.84526 -0.001746 -0.002714 0.008021 7.48370 4.57758 8.24839 -0.021719 -0.017717 0.010920 0.33342 18.06311 20.67581 0.014744 0.000868 -0.004962 6.24732 9.93830 18.48837 -0.026782 0.008788 -0.004387 6.43076 23.43117 13.36674 0.008595 -0.008249 -0.009627 0.09711 2.47316 11.26095 0.009655 -0.016627 0.001808 -0.48204 11.58040 15.36058 -0.001427 0.008998 0.007808 4.91263 23.61119 13.56805 0.004067 0.001373 0.004675 0.92644 1.74307 12.43576 -0.004960 -0.002246 -0.006112 0.66415 12.60570 15.03500 -0.000728 -0.001990 0.002847 0.00292 21.21767 11.79692 -0.001102 0.003220 -0.005839 7.78009 4.26583 13.81984 -0.003018 -0.007174 0.016317 -0.43094 13.90060 21.19046 0.001153 0.013277 -0.001929 6.58476 14.57728 16.78451 -0.001106 -0.014379 0.010640 0.15752 21.06014 13.34331 0.001607 -0.001511 -0.004014 7.39465 4.18739 12.29737 0.005547 0.012248 0.006848 -0.09514 15.30411 20.58891 -0.006793 -0.013964 0.013906 6.21828 13.06328 17.02408 -0.001967 0.003164 -0.006107 1.09298 20.93844 8.98361 -0.000830 -0.001080 -0.000491 5.06428 17.47796 16.89224 0.006756 0.002304 0.010254 1.64580 19.90483 7.92752 -0.000267 -0.000362 -0.000296 3.62751 17.98441 17.29691 -0.027427 0.005277 -0.002078 6.83868 1.50403 13.79357 -0.004494 0.005613 -0.002519 7.35109 0.01739 13.74090 0.000953 0.002950 -0.007393 6.12838 6.44634 18.42964 -0.005680 0.005115 0.003377 0.96639 8.76254 19.93158 -0.006664 0.003851 0.000920 5.86627 8.01991 18.46467 -0.009380 0.005895 -0.003404 1.31202 7.14352 19.88633 -0.013884 -0.000728 -0.010385 1.67727 2.22424 17.76001 0.012972 0.008534 0.013558 0.87421 1.58161 16.54067 -0.009195 -0.006187 -0.025679 3.70829 23.06490 18.21164 -0.003902 -0.006587 -0.015164 5.19276 22.67126 18.48837 -0.026782 0.008788 -0.004387 -1.53660 24.31336 15.36058 -0.001427 0.008998 0.007808 -0.39041 25.33865 15.03500 -0.000728 -0.001990 0.002847 7.63932 1.84433 16.78451 -0.001106 -0.014379 0.010640 7.27284 0.33033 17.02408 -0.001967 0.003164 -0.006107 6.11884 4.74501 16.89224 0.006756 0.002304 0.010254 4.68207 5.25146 17.29691 -0.027427 0.005277 -0.002078 8.86229 7.92848 9.18130 -0.003851 -0.005395 0.001310 4.73275 9.92031 10.29976 0.002866 0.000024 0.003269 5.80236 6.64743 14.10795 0.003374 0.004182 0.004515 1.90609 19.00906 11.17358 -0.000664 0.002802 0.000209 5.76689 2.54657 18.93102 0.002436 0.000899 0.000468 7.80773 20.66143 9.18130 -0.003851 -0.005395 0.001310 -0.79781 17.43101 16.65831 0.002052 0.003962 0.004201 3.67819 22.65327 10.29976 0.002866 0.000024 0.003269 2.80282 15.68429 15.33916 -0.001265 -0.001832 0.005846 4.74780 19.38038 14.10795 0.003374 0.004182 0.004515 2.96065 6.27610 11.17358 -0.000664 0.002802 0.000209 4.71233 15.27953 18.93102 0.002436 0.000899 0.000468 1.84011 12.68433 18.99328 0.002722 0.003748 0.001080 0.25675 4.69805 16.65831 0.002052 0.003962 0.004201 3.85738 2.95133 15.33916 -0.001265 -0.001832 0.005846 0.78555 25.41728 18.99328 0.002722 0.003748 0.001080 1.62544 9.72220 10.33779 0.003801 0.005843 -0.000310 7.71132 10.27512 11.24464 0.002381 0.001090 -0.000580 3.06667 5.99757 15.65047 0.002483 -0.005315 -0.004310 4.66690 19.66319 9.61224 -0.001750 0.000403 -0.003068 2.85493 3.61288 18.39230 -0.003004 -0.001520 -0.006939 0.57088 22.45516 10.33779 0.003801 0.005843 -0.000310 5.97134 16.15263 15.52477 -0.000264 0.006398 -0.000910 6.65676 23.00807 11.24464 0.002381 0.001090 -0.000580 -0.15470 14.90647 14.52654 0.003637 0.002314 -0.007161 2.01212 18.73053 15.65047 0.002483 -0.005315 -0.004310 5.72146 6.93023 9.61224 -0.001750 0.000403 -0.003068 1.80037 16.34583 18.39230 -0.003004 -0.001520 -0.006939 4.57232 12.04664 20.01469 -0.001303 0.002566 0.002675 7.02590 3.41967 15.52477 -0.000264 0.006398 -0.000910 0.89985 2.17352 14.52654 0.003637 0.002314 -0.007161 3.51776 24.77960 20.01469 -0.001303 0.002566 0.002675 ----------------------------------------------------------------------------------- total drift: -0.037113 -0.060255 0.024507 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8330677243 eV energy without entropy= -1371.8330677243 energy(sigma->0) = -1371.83306772 d Force = 0.2891489E-03[-0.477E-04, 0.626E-03] d Energy = 0.2418237E-03 0.473E-04 d Force =-0.3241356E+02[-0.324E+02,-0.324E+02] d Ewald =-0.3241356E+02-0.309E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1847702E-03 (-0.4438090E-01) number of electron 1119.9999952 magnetization augmentation part 70.0633678 magnetization free energy = -0.135111432105E+04 energy without entropy= -0.135111432105E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.9441790E-03 (-0.1047758E-02) number of electron 1119.9999952 magnetization augmentation part 70.0641565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9547 0.9547 free energy = -0.135111526523E+04 energy without entropy= -0.135111526523E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5235316E-04 (-0.2220145E-04) number of electron 1119.9999952 magnetization augmentation part 70.0636432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 1.0693 1.7534 free energy = -0.135111521288E+04 energy without entropy= -0.135111521288E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9865471E-05 (-0.1568019E-04) number of electron 1119.9999952 magnetization augmentation part 70.0631627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 2.0484 0.9828 0.9828 free energy = -0.135111520301E+04 energy without entropy= -0.135111520301E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.2583693E-06 (-0.2344898E-05) number of electron 1119.9999952 magnetization augmentation part 70.0631627 magnetization free energy = -0.135111520327E+04 energy without entropy= -0.135111520327E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3595 2 -42.7112 3 -43.3595 4 -42.7168 5 -42.8653 6 -42.9997 7 -42.6948 8 -42.7112 9 -42.6144 10 -42.7168 11 -42.8653 12 -42.9560 13 -42.9997 14 -42.6948 15 -42.6144 16 -42.9560 17 -98.0422 18 -98.7596 19 -98.7030 20 -98.1521 21 -98.0422 22 -98.5122 23 -98.7733 24 -98.7596 25 -98.7030 26 -98.1521 27 -98.8647 28 -98.5122 29 -98.7733 30 -98.5098 31 -98.8647 32 -98.5098 33 -77.6521 34 -77.8471 35 -77.8735 36 -77.1836 37 -78.8512 38 -77.6521 39 -78.0688 40 -78.4414 41 -78.2513 42 -78.4400 43 -77.6788 44 -78.2859 45 -78.3456 46 -77.4769 47 -78.3728 48 -78.0151 49 -77.9878 50 -77.8471 51 -78.2542 52 -78.3475 53 -77.8735 54 -78.1732 55 -78.5337 56 -78.3038 57 -78.2867 58 -77.8208 59 -77.1836 60 -77.8326 61 -78.0916 62 -78.5450 63 -78.5707 64 -78.8396 65 -78.6004 66 -78.3948 67 -78.4325 68 -78.1837 69 -78.8512 70 -78.7837 71 -79.1932 72 -78.5536 73 -78.6532 74 -78.8974 75 -78.1502 76 -78.0688 77 -78.4414 78 -78.1043 79 -78.2513 80 -78.4400 81 -77.6788 82 -78.4474 83 -78.2859 84 -78.3456 85 -77.4769 86 -78.3771 87 -78.3728 88 -78.0151 89 -77.9878 90 -78.5020 91 -78.2542 92 -78.3475 93 -78.1199 94 -78.1732 95 -78.5337 96 -78.2296 97 -78.3038 98 -78.2867 99 -77.8208 100 -78.3521 101 -77.8326 102 -78.0916 103 -77.8503 104 -78.5450 105 -78.7952 106 -78.4378 107 -78.8783 108 -78.5707 109 -78.8396 110 -78.6004 111 -78.7388 112 -78.3948 113 -78.4325 114 -78.1837 115 -79.0394 116 -78.7837 117 -79.1932 118 -79.1288 119 -78.5536 120 -78.6532 121 -78.8974 122 -78.6591 123 -78.1502 124 -78.6575 125 -78.1043 126 -78.4474 127 -78.3771 128 -78.5020 129 -78.1199 130 -78.2296 131 -78.3521 132 -77.8503 133 -78.7952 134 -78.4378 135 -78.8783 136 -78.7388 137 -79.0394 138 -79.1288 139 -78.6591 140 -78.6575 141 -42.6122 142 -42.1647 143 -41.8669 144 -42.2000 145 -41.8500 146 -42.0671 147 -41.3973 148 -41.5806 149 -42.3744 150 -42.3643 151 -41.7255 152 -41.8645 153 -41.8437 154 -41.9949 155 -41.7869 156 -41.2583 157 -42.6122 158 -42.0355 159 -42.4061 160 -42.1647 161 -42.0498 162 -42.4271 163 -41.5852 164 -42.1105 165 -42.8534 166 -42.1035 167 -42.0685 168 -41.8354 169 -41.6306 170 -42.2692 171 -41.8669 172 -42.5680 173 -42.2000 174 -42.2137 175 -41.4698 176 -43.0400 177 -42.1082 178 -40.9273 179 -41.8500 180 -42.0671 181 -41.3973 182 -41.8123 183 -41.5806 184 -42.3744 185 -42.3643 186 -42.3088 187 -41.7255 188 -41.8645 189 -41.8437 190 -42.3602 191 -41.9949 192 -41.7869 193 -41.2583 194 -42.4544 195 -42.0355 196 -42.4061 197 -42.6020 198 -42.0498 199 -42.4271 200 -42.7408 201 -41.5852 202 -42.1105 203 -42.8534 204 -42.1688 205 -42.1035 206 -42.0685 207 -41.8354 208 -41.9468 209 -41.6306 210 -42.2040 211 -42.2692 212 -42.2509 213 -42.5680 214 -42.2137 215 -41.4698 216 -43.0400 217 -42.1082 218 -40.9273 219 -41.8123 220 -42.3088 221 -42.3602 222 -42.4544 223 -42.6020 224 -42.7408 225 -42.1688 226 -41.9468 227 -42.2040 228 -42.2509 229 -39.1720 230 -38.5428 231 -38.7402 232 -38.6713 233 -38.7726 234 -39.1720 235 -39.0268 236 -38.5428 237 -38.7648 238 -38.7402 239 -38.6713 240 -38.7726 241 -38.7624 242 -39.0268 243 -38.7648 244 -38.7624 245 -96.5210 246 -96.3404 247 -96.9403 248 -96.6658 249 -96.7071 250 -96.5210 251 -97.3750 252 -96.3404 253 -97.2558 254 -96.9403 255 -96.6658 256 -96.7071 257 -96.0937 258 -97.3750 259 -97.2558 260 -96.0937 E-fermi : -3.3502 XC(G=0): -4.1984 alpha+bet : -3.4415 Fermi energy: -3.3502316714 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8776 2.00000 2 -31.8776 2.00000 3 -31.7461 2.00000 4 -31.7461 2.00000 5 -31.5040 2.00000 6 -31.5040 2.00000 7 -31.4979 2.00000 8 -31.4979 2.00000 9 -31.4923 2.00000 10 -31.4923 2.00000 11 -31.4682 2.00000 12 -31.4682 2.00000 13 -31.3916 2.00000 14 -31.3916 2.00000 15 -31.2638 2.00000 16 -31.2638 2.00000 17 -27.2520 2.00000 18 -27.2520 2.00000 19 -27.1938 2.00000 20 -27.1938 2.00000 21 -27.1577 2.00000 22 -27.1577 2.00000 23 -27.0418 2.00000 24 -27.0418 2.00000 25 -26.9270 2.00000 26 -26.9270 2.00000 27 -26.8496 2.00000 28 -26.8496 2.00000 29 -26.5067 2.00000 30 -26.5067 2.00000 31 -26.3757 2.00000 32 -26.3757 2.00000 33 -23.8190 2.00000 34 -23.8189 2.00000 35 -23.8080 2.00000 36 -23.8079 2.00000 37 -23.7596 2.00000 38 -23.7594 2.00000 39 -23.6627 2.00000 40 -23.6627 2.00000 41 -23.6201 2.00000 42 -23.6198 2.00000 43 -23.5481 2.00000 44 -23.5472 2.00000 45 -23.4973 2.00000 46 -23.4970 2.00000 47 -23.4742 2.00000 48 -23.4738 2.00000 49 -23.4249 2.00000 50 -23.4236 2.00000 51 -23.4126 2.00000 52 -23.4123 2.00000 53 -23.3743 2.00000 54 -23.3741 2.00000 55 -23.3123 2.00000 56 -23.3120 2.00000 57 -23.2906 2.00000 58 -23.2903 2.00000 59 -23.2109 2.00000 60 -23.2106 2.00000 61 -23.1921 2.00000 62 -23.1918 2.00000 63 -23.1864 2.00000 64 -23.1856 2.00000 65 -23.1530 2.00000 66 -23.1526 2.00000 67 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0.003223 6.42931 17.31016 8.24832 -0.003533 -0.008581 0.005692 1.38831 5.32899 20.67652 0.011565 -0.000808 -0.005103 8.67077 0.62829 10.66865 0.007218 -0.006429 0.005033 7.48585 10.69833 13.36650 0.002417 -0.005421 -0.004564 -0.95759 15.20444 11.26083 -0.005173 -0.004242 0.000007 7.12850 0.26498 10.61178 -0.014149 -0.004532 -0.003039 5.96764 10.87869 13.56788 0.003212 0.000644 0.004192 -0.12746 14.47420 12.43470 -0.007348 -0.001712 0.000782 1.05750 8.48542 11.79651 -0.002315 0.000948 -0.004646 6.72562 16.99893 13.81998 -0.001491 -0.003035 0.005780 0.62305 1.16720 21.19050 0.003973 0.012904 -0.007034 1.21091 8.32772 13.34308 0.001025 -0.003062 -0.004419 6.33965 16.92066 12.29752 0.000647 0.007806 0.001203 0.95915 2.57055 20.58961 -0.005246 -0.013734 0.010926 2.14710 8.20549 8.98288 -0.000633 0.001061 0.000021 2.69927 7.17156 7.92673 -0.001342 0.000174 0.001387 0.60429 24.34108 11.61085 -0.001834 -0.001204 0.004386 5.78425 14.23793 13.79214 -0.004126 0.007416 -0.000332 0.29684 24.42019 13.14058 0.000721 0.004997 -0.008029 6.29600 12.75103 13.74131 0.006131 -0.001041 -0.004418 5.07405 19.17948 18.42968 -0.004775 0.002985 0.002692 -0.08719 21.49490 19.93246 -0.008142 -0.003631 -0.002029 4.81247 20.75307 18.46365 -0.004067 0.001692 0.000043 0.25754 19.87557 19.88712 -0.008318 -0.005621 -0.007852 5.91986 19.82060 11.23451 -0.004680 0.003805 -0.004852 1.85730 5.46669 14.07974 -0.005005 -0.000887 0.000485 6.08003 13.19233 20.52890 0.003621 -0.025459 -0.008470 0.62345 14.95705 17.76030 0.003867 -0.001630 0.010095 6.62732 21.10173 11.84168 -0.005260 -0.004950 -0.002637 1.08131 4.16310 13.62498 0.002387 0.010186 0.007324 6.56385 14.68782 20.95439 0.015907 0.017694 0.002843 -0.17991 14.31464 16.54029 -0.006657 -0.007830 -0.010943 1.54074 20.48268 16.66141 0.006395 -0.000835 -0.014631 6.06992 4.91896 8.78586 -0.008343 0.011082 0.005676 1.52284 18.24783 19.71366 -0.017252 0.006869 0.003859 4.76096 10.32994 18.20951 -0.006888 -0.005450 -0.016089 0.63539 21.02277 17.84600 0.003643 -0.001417 0.003223 7.48387 4.57721 8.24832 -0.003533 -0.008581 0.005692 0.33375 18.06195 20.67652 0.011565 -0.000808 -0.005103 6.24565 9.93983 18.48859 -0.022829 0.008414 -0.001215 6.43130 23.43128 13.36650 0.002417 -0.005421 -0.004564 0.09697 2.47149 11.26083 -0.005173 -0.004242 0.000007 -0.48145 11.58040 15.36067 -0.003378 0.008745 0.008644 4.91308 23.61165 13.56788 0.003212 0.000644 0.004192 0.92710 1.74124 12.43470 -0.007348 -0.001712 0.000782 0.66501 12.60540 15.03573 0.000761 0.005688 0.002778 0.00294 21.21837 11.79651 -0.002315 0.000948 -0.004646 7.78018 4.26598 13.81998 -0.001491 -0.003035 0.005780 -0.43151 13.90015 21.19050 0.003973 0.012904 -0.007034 6.58467 14.57742 16.78459 -0.000865 -0.002361 0.003117 0.15635 21.06067 13.34308 0.001025 -0.003062 -0.004419 7.39421 4.18770 12.29752 0.000647 0.007806 0.001203 -0.09540 15.30350 20.58961 -0.005246 -0.013734 0.010926 6.21863 13.06382 17.02373 -0.000499 0.002703 -0.003544 1.09254 20.93844 8.98288 -0.000633 0.001061 0.000021 5.06389 17.47817 16.89225 0.011929 -0.001968 0.000329 1.64472 19.90451 7.92673 -0.001342 0.000174 0.001387 3.62704 17.98523 17.29708 -0.011168 0.001701 0.001702 6.83881 1.50497 13.79214 -0.004126 0.007416 -0.000332 7.35056 0.01808 13.74131 0.006131 -0.001041 -0.004418 6.12861 6.44653 18.42968 -0.004775 0.002985 0.002692 0.96737 8.76195 19.93246 -0.008142 -0.003631 -0.002029 5.86703 8.02011 18.46365 -0.004067 0.001692 0.000043 1.31210 7.14261 19.88712 -0.008318 -0.005621 -0.007852 1.67801 2.22409 17.76030 0.003867 -0.001630 0.010095 0.87465 1.58169 16.54029 -0.006657 -0.007830 -0.010943 3.70640 23.06290 18.20951 -0.006888 -0.005450 -0.016089 5.19109 22.67278 18.48859 -0.022829 0.008414 -0.001215 -1.53601 24.31336 15.36067 -0.003378 0.008745 0.008644 -0.38955 25.33835 15.03573 0.000761 0.005688 0.002778 7.63923 1.84447 16.78459 -0.000865 -0.002361 0.003117 7.27319 0.33086 17.02373 -0.000499 0.002703 -0.003544 6.11845 4.74522 16.89225 0.011929 -0.001968 0.000329 4.68160 5.25227 17.29708 -0.011168 0.001701 0.001702 8.86165 7.92816 9.18100 -0.002806 -0.003834 0.001956 4.73242 9.92071 10.29934 0.003262 0.000688 0.003609 5.80251 6.64762 14.10833 0.002606 0.004128 0.004684 1.90589 19.00961 11.17347 -0.000875 0.002825 0.000090 5.76714 2.54645 18.93119 0.002681 0.001102 0.000174 7.80709 20.66112 9.18100 -0.002806 -0.003834 0.001956 -0.79752 17.43059 16.65867 0.001681 0.003076 0.004099 3.67787 22.65366 10.29934 0.003262 0.000688 0.003609 2.80242 15.68446 15.33952 -0.000049 -0.002381 0.005639 4.74796 19.38058 14.10833 0.002606 0.004128 0.004684 2.96045 6.27665 11.17347 -0.000875 0.002825 0.000090 4.71258 15.27941 18.93119 0.002681 0.001102 0.000174 1.84070 12.68446 18.99343 0.000754 0.002930 0.001025 0.25704 4.69763 16.65867 0.001681 0.003076 0.004099 3.85697 2.95150 15.33952 -0.000049 -0.002381 0.005639 0.78614 25.41742 18.99343 0.000754 0.002930 0.001025 1.62528 9.72233 10.33733 0.004099 0.006429 0.000106 7.71126 10.27523 11.24442 0.002319 0.000783 -0.000343 3.06611 5.99787 15.65116 0.004195 -0.005203 -0.004685 4.66636 19.66374 9.61119 0.000255 -0.001951 -0.003914 2.85541 3.61200 18.39273 -0.003287 -0.001397 -0.007437 0.57072 22.45529 10.33733 0.004099 0.006429 0.000106 5.97127 16.15311 15.52468 -0.000658 0.006631 -0.001305 6.65670 23.00818 11.24442 0.002319 0.000783 -0.000343 -0.15450 14.90636 14.52613 0.003181 0.003794 -0.006804 2.01155 18.73083 15.65116 0.004195 -0.005203 -0.004685 5.72092 6.93078 9.61119 0.000255 -0.001951 -0.003914 1.80085 16.34496 18.39273 -0.003287 -0.001397 -0.007437 4.57260 12.04674 20.01541 0.000059 0.003181 0.003517 7.02583 3.42015 15.52468 -0.000658 0.006631 -0.001305 0.90006 2.17340 14.52613 0.003181 0.003794 -0.006804 3.51804 24.77969 20.01541 0.000059 0.003181 0.003517 ----------------------------------------------------------------------------------- total drift: -0.027789 -0.048484 0.023933 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8339348881 eV energy without entropy= -1371.8339348881 energy(sigma->0) = -1371.83393489 d Force = 0.8725677E-03[ 0.585E-03, 0.116E-02] d Energy = 0.8671639E-03 0.540E-05 d Force = 0.2270781E+02[ 0.227E+02, 0.227E+02] d Ewald = 0.2270781E+02 0.114E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000867 1 .order -0.000873 -0.001160 -0.000585 (g-gl).g = 0.392E-02 g.g = 0.439E-02 gl.gl = 0.454E-02 g(Force) = 0.439E-02 g(Stress)= 0.000E+00 ortho = 0.156E-03 gamma = 0.86303 trial = 0.25626 opt step = 0.51689 (harmonic = 0.51689) maximal distance =0.00307734 next E = -1371.834238 (d E = -0.00117) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4459393E-03 (-0.4579458E-01) number of electron 1119.9999951 magnetization augmentation part 70.0617441 magnetization free energy = -0.135111475707E+04 energy without entropy= -0.135111475707E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.9952317E-03 (-0.1101444E-02) number of electron 1119.9999951 magnetization augmentation part 70.0626495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9624 0.9624 free energy = -0.135111575231E+04 energy without entropy= -0.135111575231E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4991025E-04 (-0.2317763E-04) number of electron 1119.9999951 magnetization augmentation part 70.0621055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4280 1.0508 1.8053 free energy = -0.135111570240E+04 energy without entropy= -0.135111570240E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7423412E-05 (-0.1729960E-04) number of electron 1119.9999951 magnetization augmentation part 70.0616031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 2.0243 0.9845 0.9845 free energy = -0.135111569497E+04 energy without entropy= -0.135111569497E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.7511990E-06 (-0.2722614E-05) number of electron 1119.9999951 magnetization augmentation part 70.0616031 magnetization free energy = -0.135111569422E+04 energy without entropy= -0.135111569422E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3603 2 -42.7118 3 -43.3603 4 -42.7161 5 -42.8647 6 -43.0002 7 -42.6956 8 -42.7118 9 -42.6129 10 -42.7161 11 -42.8647 12 -42.9564 13 -43.0002 14 -42.6956 15 -42.6129 16 -42.9564 17 -98.0423 18 -98.7598 19 -98.7031 20 -98.1544 21 -98.0423 22 -98.5127 23 -98.7735 24 -98.7598 25 -98.7031 26 -98.1544 27 -98.8641 28 -98.5127 29 -98.7735 30 -98.5114 31 -98.8641 32 -98.5114 33 -77.6546 34 -77.8501 35 -77.8753 36 -77.1766 37 -78.8485 38 -77.6546 39 -78.0692 40 -78.4411 41 -78.2490 42 -78.4360 43 -77.6800 44 -78.2860 45 -78.3463 46 -77.4824 47 -78.3750 48 -78.0181 49 -77.9891 50 -77.8501 51 -78.2531 52 -78.3505 53 -77.8753 54 -78.1762 55 -78.5327 56 -78.3047 57 -78.2859 58 -77.8194 59 -77.1766 60 -77.8301 61 -78.0908 62 -78.5465 63 -78.5720 64 -78.8404 65 -78.5986 66 -78.3950 67 -78.4341 68 -78.1831 69 -78.8485 70 -78.7824 71 -79.1946 72 -78.5531 73 -78.6522 74 -78.8962 75 -78.1503 76 -78.0692 77 -78.4411 78 -78.1044 79 -78.2490 80 -78.4360 81 -77.6800 82 -78.4486 83 -78.2860 84 -78.3463 85 -77.4824 86 -78.3761 87 -78.3750 88 -78.0181 89 -77.9891 90 -78.5006 91 -78.2531 92 -78.3505 93 -78.1202 94 -78.1762 95 -78.5327 96 -78.2326 97 -78.3047 98 -78.2859 99 -77.8194 100 -78.3502 101 -77.8301 102 -78.0908 103 -77.8528 104 -78.5465 105 -78.7957 106 -78.4377 107 -78.8788 108 -78.5720 109 -78.8404 110 -78.5986 111 -78.7362 112 -78.3950 113 -78.4341 114 -78.1831 115 -79.0444 116 -78.7824 117 -79.1946 118 -79.1293 119 -78.5531 120 -78.6522 121 -78.8962 122 -78.6605 123 -78.1503 124 -78.6572 125 -78.1044 126 -78.4486 127 -78.3761 128 -78.5006 129 -78.1202 130 -78.2326 131 -78.3502 132 -77.8528 133 -78.7957 134 -78.4377 135 -78.8788 136 -78.7362 137 -79.0444 138 -79.1293 139 -78.6605 140 -78.6572 141 -42.6088 142 -42.1611 143 -41.8669 144 -42.2009 145 -41.8510 146 -42.0690 147 -41.3921 148 -41.5844 149 -42.3736 150 -42.3620 151 -41.7262 152 -41.8595 153 -41.8468 154 -41.9930 155 -41.7946 156 -41.2593 157 -42.6088 158 -42.0322 159 -42.4121 160 -42.1611 161 -42.0488 162 -42.4308 163 -41.5831 164 -42.1062 165 -42.8503 166 -42.1039 167 -42.0697 168 -41.8346 169 -41.6312 170 -42.2685 171 -41.8669 172 -42.5694 173 -42.2009 174 -42.2165 175 -41.4707 176 -43.0386 177 -42.1059 178 -40.9301 179 -41.8510 180 -42.0690 181 -41.3921 182 -41.8060 183 -41.5844 184 -42.3736 185 -42.3620 186 -42.3026 187 -41.7262 188 -41.8595 189 -41.8468 190 -42.3663 191 -41.9930 192 -41.7946 193 -41.2593 194 -42.4600 195 -42.0322 196 -42.4121 197 -42.6027 198 -42.0488 199 -42.4308 200 -42.7434 201 -41.5831 202 -42.1062 203 -42.8503 204 -42.1735 205 -42.1039 206 -42.0697 207 -41.8346 208 -41.9481 209 -41.6312 210 -42.2074 211 -42.2685 212 -42.2464 213 -42.5694 214 -42.2165 215 -41.4707 216 -43.0386 217 -42.1059 218 -40.9301 219 -41.8060 220 -42.3026 221 -42.3663 222 -42.4600 223 -42.6027 224 -42.7434 225 -42.1735 226 -41.9481 227 -42.2074 228 -42.2464 229 -39.1717 230 -38.5416 231 -38.7404 232 -38.6714 233 -38.7733 234 -39.1717 235 -39.0270 236 -38.5416 237 -38.7657 238 -38.7404 239 -38.6714 240 -38.7733 241 -38.7620 242 -39.0270 243 -38.7657 244 -38.7620 245 -96.5206 246 -96.3395 247 -96.9406 248 -96.6662 249 -96.7087 250 -96.5206 251 -97.3744 252 -96.3395 253 -97.2549 254 -96.9406 255 -96.6662 256 -96.7087 257 -96.0936 258 -97.3744 259 -97.2549 260 -96.0936 E-fermi : -3.3507 XC(G=0): -4.1982 alpha+bet : -3.4415 Fermi energy: -3.3506528847 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8774 2.00000 2 -31.8774 2.00000 3 -31.7463 2.00000 4 -31.7463 2.00000 5 -31.5046 2.00000 6 -31.5046 2.00000 7 -31.4987 2.00000 8 -31.4987 2.00000 9 -31.4922 2.00000 10 -31.4922 2.00000 11 -31.4684 2.00000 12 -31.4684 2.00000 13 -31.3916 2.00000 14 -31.3916 2.00000 15 -31.2625 2.00000 16 -31.2625 2.00000 17 -27.2509 2.00000 18 -27.2509 2.00000 19 -27.1943 2.00000 20 -27.1943 2.00000 21 -27.1579 2.00000 22 -27.1579 2.00000 23 -27.0402 2.00000 24 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2577070 Edisp (eV): -20.71853 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311244.45638314367.86776************ 992.43736 1896.82496 891.74947 Hartree330137.36189332203.50653************ 771.97783 1479.12363 633.96160 E(xc) -5018.86377 -5013.52955 -5019.61279 1.36921 1.87423 1.22042 Local ************************630773.32484 -1697.05322 -3299.70611 -1511.70341 n-local -1367.72604 -1362.63302 -1378.11999 -1.00987 8.62898 -1.17873 augment 324.36184 314.48036 325.56667 -3.69399 -3.94520 -0.05057 Kinetic 20554.13910 20346.59448 20547.86690 -57.60450 -84.15376 -14.48468 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.72098 -23.00046 -20.83190 0.60590 1.02448 0.69624 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21.49429 19.93335 -0.009121 -0.010934 -0.004600 4.81325 20.75327 18.46261 0.001535 -0.002758 0.003552 0.25761 19.87464 19.88793 -0.002853 -0.010047 -0.005491 5.91954 19.82044 11.23395 -0.004182 0.004108 -0.002871 1.85720 5.46710 14.07952 -0.003258 0.001531 0.002222 6.08007 13.19212 20.52892 0.009846 -0.018519 -0.007079 0.62419 14.95690 17.76059 -0.005309 -0.011898 0.006621 6.62665 21.10137 11.84129 -0.004121 0.004263 -0.002807 1.08178 4.16355 13.62419 0.002308 0.014750 0.005565 6.56416 14.68806 20.95466 0.016976 0.008972 -0.000209 -0.17946 14.31472 16.53990 -0.004119 -0.009471 0.003879 1.54136 20.48308 16.66273 0.005250 -0.002086 -0.014788 6.06981 4.91901 8.78501 0.005700 -0.007371 -0.003004 1.52196 18.24665 19.71323 -0.009956 0.000173 -0.005048 4.75904 10.32791 18.20734 -0.009765 -0.004464 -0.017250 0.63467 21.02265 17.84676 0.009603 0.000261 -0.001915 7.48404 4.57683 8.24825 0.014896 0.000617 0.000391 0.33408 18.06077 20.67724 0.008478 -0.002441 -0.005228 6.24395 9.94138 18.48882 -0.019374 0.007715 0.001628 6.43184 23.43140 13.36625 -0.003778 -0.002439 0.000433 0.09683 2.46979 11.26071 -0.019911 0.008004 -0.001979 -0.48085 11.58040 15.36076 -0.005130 0.008482 0.009436 4.91354 23.61211 13.56770 0.002370 -0.000074 0.003585 0.92776 1.73939 12.43362 -0.009869 -0.001153 0.007475 0.66588 12.60509 15.03648 0.002235 0.013476 0.002822 0.00297 21.21908 11.79610 -0.003456 -0.000999 -0.003722 7.78026 4.26612 13.82012 0.000038 0.001205 -0.004868 -0.43209 13.89970 21.19054 0.006904 0.012690 -0.012582 6.58458 14.57757 16.78467 -0.000582 0.009800 -0.004424 0.15515 21.06121 13.34284 0.000530 -0.004143 -0.004487 7.39377 4.18802 12.29767 -0.004410 0.003341 -0.004488 -0.09567 15.30288 20.59031 -0.003386 -0.014125 0.008045 6.21899 13.06436 17.02338 0.001161 0.002491 -0.000909 1.09209 20.93844 8.98214 -0.000641 0.002905 0.000334 5.06349 17.47839 16.89227 0.017236 -0.006323 -0.009980 1.64361 19.90419 7.92592 -0.003065 0.000838 0.003245 3.62656 17.98606 17.29725 0.005217 -0.001872 0.005500 6.83894 1.50593 13.79069 -0.003809 0.009081 0.001824 7.35002 0.01878 13.74172 0.011228 -0.004924 -0.001259 6.12884 6.44672 18.42973 -0.003938 0.000693 0.001913 0.96837 8.76134 19.93335 -0.009121 -0.010934 -0.004600 5.86780 8.02031 18.46261 0.001535 -0.002758 0.003552 1.31217 7.14168 19.88793 -0.002853 -0.010047 -0.005491 1.67875 2.22394 17.76059 -0.005309 -0.011898 0.006621 0.87510 1.58177 16.53990 -0.004119 -0.009471 0.003879 3.70448 23.06086 18.20734 -0.009765 -0.004464 -0.017250 5.18939 22.67434 18.48882 -0.019374 0.007715 0.001628 -1.53541 24.31336 15.36076 -0.005130 0.008482 0.009436 -0.38868 25.33804 15.03648 0.002235 0.013476 0.002822 7.63914 1.84462 16.78467 -0.000582 0.009800 -0.004424 7.27355 0.33140 17.02338 0.001161 0.002491 -0.000909 6.11804 4.74544 16.89227 0.017236 -0.006323 -0.009980 4.68112 5.25310 17.29725 0.005217 -0.001872 0.005500 8.86099 7.92785 9.18068 -0.002444 -0.002748 0.002054 4.73210 9.92111 10.29891 0.002981 0.001668 0.003747 5.80267 6.64783 14.10872 0.002170 0.004340 0.005100 1.90569 19.01017 11.17335 -0.000591 0.002221 -0.000446 5.76740 2.54633 18.93136 0.002766 0.001352 -0.000369 7.80643 20.66080 9.18068 -0.002444 -0.002748 0.002054 -0.79723 17.43016 16.65903 0.001391 0.002139 0.004083 3.67754 22.65407 10.29891 0.002981 0.001668 0.003747 2.80201 15.68463 15.33990 0.001624 -0.002874 0.005442 4.74811 19.38078 14.10872 0.002170 0.004340 0.005100 2.96025 6.27721 11.17335 -0.000591 0.002221 -0.000446 4.71284 15.27928 18.93136 0.002766 0.001352 -0.000369 1.84130 12.68460 18.99358 -0.000506 0.002965 0.001180 0.25733 4.69720 16.65903 0.001391 0.002139 0.004083 3.85657 2.95168 15.33990 0.001624 -0.002874 0.005442 0.78674 25.41756 18.99358 -0.000506 0.002965 0.001180 1.62512 9.72246 10.33686 0.004018 0.006811 0.000881 7.71120 10.27533 11.24420 0.002314 0.000534 -0.000119 3.06553 5.99818 15.65186 0.005338 -0.005592 -0.004829 4.66581 19.66429 9.61011 0.000474 -0.004697 -0.004135 2.85588 3.61111 18.39316 -0.002974 -0.000677 -0.008307 0.57056 22.45541 10.33686 0.004018 0.006811 0.000881 5.97121 16.15359 15.52460 -0.000577 0.006047 -0.001542 6.65665 23.00829 11.24420 0.002314 0.000534 -0.000119 -0.15429 14.90624 14.52572 0.003563 0.004687 -0.006522 2.01097 18.73113 15.65186 0.005338 -0.005592 -0.004829 5.72037 6.93134 9.61011 0.000474 -0.004697 -0.004135 1.80133 16.34407 18.39316 -0.002974 -0.000677 -0.008307 4.57287 12.04683 20.01614 0.001638 0.003609 0.003876 7.02576 3.42064 15.52460 -0.000577 0.006047 -0.001542 0.90027 2.17329 14.52572 0.003563 0.004687 -0.006522 3.51831 24.77979 20.01614 0.001638 0.003609 0.003876 ----------------------------------------------------------------------------------- total drift: -0.014864 -0.047426 0.028929 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8342217591 eV energy without entropy= -1371.8342217591 energy(sigma->0) = -1371.83422176 d Force = 0.3024667E-03[ 0.998E-05, 0.595E-03] d Energy = 0.2868710E-03 0.156E-04 d Force = 0.2310180E+02[ 0.231E+02, 0.231E+02] d Ewald = 0.2310180E+02-0.480E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1061187E-03 (-0.5882090E-01) number of electron 1119.9999949 magnetization augmentation part 70.0627783 magnetization free energy = -0.135111580109E+04 energy without entropy= -0.135111580109E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1245293E-02 (-0.1359548E-02) number of electron 1119.9999950 magnetization augmentation part 70.0626395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9090 0.9090 free energy = -0.135111704638E+04 energy without entropy= -0.135111704638E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5391528E-04 (-0.2666845E-04) number of electron 1119.9999950 magnetization augmentation part 70.0626405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4147 1.0286 1.8009 free energy = -0.135111699247E+04 energy without entropy= -0.135111699247E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1003852E-04 (-0.2267480E-04) number of electron 1119.9999949 magnetization augmentation part 70.0626881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3021 2.0604 0.9229 0.9229 free energy = -0.135111698243E+04 energy without entropy= -0.135111698243E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2957386E-06 (-0.3589696E-05) number of electron 1119.9999949 magnetization augmentation part 70.0626881 magnetization free energy = -0.135111698213E+04 energy without entropy= -0.135111698213E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3591 2 -42.7128 3 -43.3591 4 -42.7162 5 -42.8634 6 -43.0014 7 -42.6956 8 -42.7128 9 -42.6126 10 -42.7162 11 -42.8634 12 -42.9558 13 -43.0014 14 -42.6956 15 -42.6126 16 -42.9558 17 -98.0422 18 -98.7605 19 -98.7026 20 -98.1543 21 -98.0422 22 -98.5115 23 -98.7733 24 -98.7605 25 -98.7026 26 -98.1543 27 -98.8635 28 -98.5115 29 -98.7733 30 -98.5122 31 -98.8635 32 -98.5122 33 -77.6515 34 -77.8511 35 -77.8695 36 -77.1847 37 -78.8458 38 -77.6515 39 -78.0675 40 -78.4402 41 -78.2499 42 -78.4335 43 -77.6812 44 -78.2858 45 -78.3487 46 -77.4793 47 -78.3735 48 -78.0160 49 -77.9911 50 -77.8511 51 -78.2516 52 -78.3499 53 -77.8695 54 -78.1750 55 -78.5325 56 -78.3063 57 -78.2876 58 -77.8203 59 -77.1847 60 -77.8314 61 -78.0917 62 -78.5469 63 -78.5739 64 -78.8418 65 -78.5954 66 -78.3960 67 -78.4341 68 -78.1836 69 -78.8458 70 -78.7815 71 -79.1938 72 -78.5535 73 -78.6519 74 -78.8970 75 -78.1506 76 -78.0675 77 -78.4402 78 -78.1058 79 -78.2499 80 -78.4335 81 -77.6812 82 -78.4484 83 -78.2858 84 -78.3487 85 -77.4793 86 -78.3761 87 -78.3735 88 -78.0160 89 -77.9911 90 -78.4996 91 -78.2516 92 -78.3499 93 -78.1224 94 -78.1750 95 -78.5325 96 -78.2317 97 -78.3063 98 -78.2876 99 -77.8203 100 -78.3491 101 -77.8314 102 -78.0917 103 -77.8539 104 -78.5469 105 -78.7952 106 -78.4372 107 -78.8803 108 -78.5739 109 -78.8418 110 -78.5954 111 -78.7347 112 -78.3960 113 -78.4341 114 -78.1836 115 -79.0495 116 -78.7815 117 -79.1938 118 -79.1288 119 -78.5535 120 -78.6519 121 -78.8970 122 -78.6614 123 -78.1506 124 -78.6558 125 -78.1058 126 -78.4484 127 -78.3761 128 -78.4996 129 -78.1224 130 -78.2317 131 -78.3491 132 -77.8539 133 -78.7952 134 -78.4372 135 -78.8803 136 -78.7347 137 -79.0495 138 -79.1288 139 -78.6614 140 -78.6558 141 -42.6044 142 -42.1568 143 -41.8684 144 -42.2032 145 -41.8507 146 -42.0705 147 -41.3866 148 -41.5875 149 -42.3760 150 -42.3588 151 -41.7268 152 -41.8582 153 -41.8506 154 -41.9935 155 -41.7959 156 -41.2615 157 -42.6044 158 -42.0301 159 -42.4107 160 -42.1568 161 -42.0487 162 -42.4312 163 -41.5807 164 -42.1051 165 -42.8534 166 -42.1067 167 -42.0693 168 -41.8365 169 -41.6312 170 -42.2699 171 -41.8684 172 -42.5692 173 -42.2032 174 -42.2153 175 -41.4709 176 -43.0436 177 -42.1054 178 -40.9324 179 -41.8507 180 -42.0705 181 -41.3866 182 -41.8031 183 -41.5875 184 -42.3760 185 -42.3588 186 -42.2997 187 -41.7268 188 -41.8582 189 -41.8506 190 -42.3719 191 -41.9935 192 -41.7959 193 -41.2615 194 -42.4666 195 -42.0301 196 -42.4107 197 -42.6003 198 -42.0487 199 -42.4312 200 -42.7417 201 -41.5807 202 -42.1051 203 -42.8534 204 -42.1746 205 -42.1067 206 -42.0693 207 -41.8365 208 -41.9492 209 -41.6312 210 -42.2043 211 -42.2699 212 -42.2463 213 -42.5692 214 -42.2153 215 -41.4709 216 -43.0436 217 -42.1054 218 -40.9324 219 -41.8031 220 -42.2997 221 -42.3719 222 -42.4666 223 -42.6003 224 -42.7417 225 -42.1746 226 -41.9492 227 -42.2043 228 -42.2463 229 -39.1717 230 -38.5426 231 -38.7414 232 -38.6727 233 -38.7728 234 -39.1717 235 -39.0272 236 -38.5426 237 -38.7664 238 -38.7414 239 -38.6727 240 -38.7728 241 -38.7623 242 -39.0272 243 -38.7664 244 -38.7623 245 -96.5213 246 -96.3392 247 -96.9410 248 -96.6668 249 -96.7099 250 -96.5213 251 -97.3747 252 -96.3392 253 -97.2535 254 -96.9410 255 -96.6668 256 -96.7099 257 -96.0930 258 -97.3747 259 -97.2535 260 -96.0930 E-fermi : -3.3511 XC(G=0): -4.2000 alpha+bet : -3.4415 Fermi energy: -3.3511242428 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8774 2.00000 2 -31.8774 2.00000 3 -31.7464 2.00000 4 -31.7464 2.00000 5 -31.5045 2.00000 6 -31.5045 2.00000 7 -31.4990 2.00000 8 -31.4990 2.00000 9 -31.4922 2.00000 10 -31.4922 2.00000 11 -31.4693 2.00000 12 -31.4693 2.00000 13 -31.3929 2.00000 14 -31.3929 2.00000 15 -31.2634 2.00000 16 -31.2634 2.00000 17 -27.2500 2.00000 18 -27.2500 2.00000 19 -27.1940 2.00000 20 -27.1940 2.00000 21 -27.1563 2.00000 22 -27.1563 2.00000 23 -27.0416 2.00000 24 -27.0416 2.00000 25 -26.9281 2.00000 26 -26.9281 2.00000 27 -26.8475 2.00000 28 -26.8475 2.00000 29 -26.5057 2.00000 30 -26.5057 2.00000 31 -26.3749 2.00000 32 -26.3749 2.00000 33 -23.8204 2.00000 34 -23.8203 2.00000 35 -23.8088 2.00000 36 -23.8087 2.00000 37 -23.7680 2.00000 38 -23.7679 2.00000 39 -23.6610 2.00000 40 -23.6610 2.00000 41 -23.6206 2.00000 42 -23.6202 2.00000 43 -23.5519 2.00000 44 -23.5510 2.00000 45 -23.4988 2.00000 46 -23.4985 2.00000 47 -23.4669 2.00000 48 -23.4666 2.00000 49 -23.4231 2.00000 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16.89723 13.62343 0.000063 0.009007 0.005496 7.61930 1.95549 20.95494 0.012814 0.003750 -0.001443 2.59668 7.75053 16.66394 0.002721 -0.002113 -0.012504 5.01522 17.65191 8.78404 0.010839 -0.013085 -0.006106 2.57542 5.51242 19.71270 -0.001016 -0.006026 -0.014362 1.68861 8.28957 17.84754 0.011837 -0.001209 -0.002929 6.42989 17.30938 8.24818 0.020842 0.004553 -0.001025 1.38913 5.32650 20.67794 0.003910 -0.004303 -0.003682 8.66926 0.62404 10.66677 -0.010695 -0.003061 -0.000530 7.48693 10.69854 13.36599 -0.007548 -0.000098 0.003266 -0.95818 15.20102 11.26054 -0.015986 0.005396 -0.001698 7.12460 0.26617 10.61261 -0.002135 -0.000458 -0.003892 5.96864 10.87965 13.56756 0.000452 -0.000708 0.002311 -0.12622 14.47032 12.43257 -0.010599 -0.000850 0.008083 1.05750 8.48688 11.79559 -0.005236 -0.004965 0.000393 6.72580 16.99926 13.82020 0.000054 0.001927 -0.007543 0.62194 1.16644 21.19039 0.001236 0.002162 -0.002441 1.20843 8.32878 13.34252 0.003099 -0.000419 0.002198 6.33867 16.92137 12.29777 -0.004333 0.002902 -0.003950 0.95855 2.56905 20.59119 -0.000871 -0.011181 0.004180 2.14615 8.20554 8.98135 -0.001073 0.000732 -0.000731 2.69693 7.17090 7.92509 -0.000321 0.000834 0.000285 0.60311 24.34092 11.61221 -0.000488 0.001196 0.003419 5.78447 14.24006 13.78914 -0.003940 0.007755 0.002297 0.29613 24.42102 13.14171 -0.004070 0.001322 0.000795 6.29504 12.75242 13.74215 0.009247 -0.000857 -0.003373 5.07448 19.17989 18.42980 -0.003454 -0.001290 0.000732 -0.08524 21.49347 19.93424 -0.003570 0.000862 0.003942 4.81411 20.75344 18.46154 0.002758 -0.001456 0.003626 0.25765 19.87348 19.88872 0.002201 -0.010824 -0.002780 5.91914 19.82034 11.23330 -0.000299 0.004694 0.002778 1.85704 5.46756 14.07931 -0.002778 0.003631 0.002128 6.08026 13.19162 20.52884 0.011965 -0.009571 -0.003758 0.62492 14.95656 17.76101 -0.009268 -0.014644 0.002410 6.62586 21.10104 11.84084 -0.002150 0.010595 -0.001811 1.08233 4.16427 13.62343 0.000063 0.009007 0.005496 6.56474 14.68845 20.95494 0.012814 0.003750 -0.001443 -0.17904 14.31467 16.53953 -0.002150 -0.008209 0.010609 1.54212 20.48349 16.66394 0.002721 -0.002113 -0.012504 6.06978 4.91895 8.78404 0.010839 -0.013085 -0.006106 1.52086 18.24538 19.71270 -0.001016 -0.006026 -0.014362 4.75681 10.32563 18.20472 -0.010450 -0.006021 -0.020601 0.63405 21.02253 17.84754 0.011837 -0.001209 -0.002929 7.48444 4.57642 8.24818 0.020842 0.004553 -0.001025 0.33457 18.05946 20.67794 0.003910 -0.004303 -0.003682 6.24182 9.94318 18.48909 -0.015085 0.006836 0.004218 6.43238 23.43149 13.36599 -0.007548 -0.000098 0.003266 0.09638 2.46807 11.26054 -0.015986 0.005396 -0.001698 -0.48028 11.58053 15.36100 0.000955 0.007482 0.007685 4.91408 23.61261 13.56756 0.000452 -0.000708 0.002311 0.92834 1.73736 12.43257 -0.010599 -0.000850 0.008083 0.66686 12.60496 15.03733 0.001369 0.007665 0.001957 0.00295 21.21984 11.79559 -0.005236 -0.004965 0.000393 7.78036 4.26630 13.82020 0.000054 0.001927 -0.007543 -0.43262 13.89939 21.19039 0.001236 0.002162 -0.002441 6.58447 14.57787 16.78469 0.001282 0.012527 -0.003770 0.15387 21.06173 13.34252 0.003099 -0.000419 0.002198 7.39322 4.18841 12.29777 -0.004333 0.002902 -0.003950 -0.09601 15.30201 20.59119 -0.000871 -0.011181 0.004180 6.21939 13.06498 17.02299 0.000986 -0.001356 0.000535 1.09160 20.93849 8.98135 -0.001073 0.000732 -0.000731 5.06331 17.47853 16.89214 0.009902 -0.002981 -0.005473 1.64237 19.90385 7.92509 -0.000321 0.000834 0.000285 3.62612 17.98693 17.29752 0.004682 -0.003334 0.001616 6.83903 1.50710 13.78914 -0.003940 0.007755 0.002297 7.34960 0.01946 13.74215 0.009247 -0.000857 -0.003373 6.12904 6.44694 18.42980 -0.003454 -0.001290 0.000732 0.96932 8.76052 19.93424 -0.003570 0.000862 0.003942 5.86867 8.02049 18.46154 0.002758 -0.001456 0.003626 1.31221 7.14053 19.88872 0.002201 -0.010824 -0.002780 1.67948 2.22360 17.76101 -0.009268 -0.014644 0.002410 0.87552 1.58171 16.53953 -0.002150 -0.008209 0.010609 3.70225 23.05859 18.20472 -0.010450 -0.006021 -0.020601 5.18726 22.67613 18.48909 -0.015085 0.006836 0.004218 -1.53484 24.31348 15.36100 0.000955 0.007482 0.007685 -0.38770 25.33791 15.03733 0.001369 0.007665 0.001957 7.63903 1.84492 16.78469 0.001282 0.012527 -0.003770 7.27395 0.33203 17.02299 0.000986 -0.001356 0.000535 6.11787 4.74557 16.89214 0.009902 -0.002981 -0.005473 4.68068 5.25398 17.29752 0.004682 -0.003334 0.001616 8.86024 7.92746 9.18037 -0.001989 -0.002491 0.001729 4.73178 9.92158 10.29850 0.004164 0.000911 0.005497 5.80287 6.64811 14.10922 0.001856 0.003913 0.005906 1.90546 19.01081 11.17321 -0.000251 0.002704 -0.001055 5.76772 2.54621 18.93154 0.003144 0.002238 -0.000032 7.80569 20.66041 9.18037 -0.001989 -0.002491 0.001729 -0.79689 17.42972 16.65948 0.001414 0.001718 0.003838 3.67722 22.65453 10.29850 0.004164 0.000911 0.005497 2.80159 15.68478 15.34038 0.002748 -0.002827 0.005385 4.74832 19.38106 14.10922 0.001856 0.003913 0.005906 2.96002 6.27785 11.17321 -0.000251 0.002704 -0.001055 4.71316 15.27917 18.93154 0.003144 0.002238 -0.000032 1.84194 12.68480 18.99376 -0.001730 0.001937 0.001972 0.25767 4.69677 16.65948 0.001414 0.001718 0.003838 3.85615 2.95182 15.34038 0.002748 -0.002827 0.005385 0.78738 25.41775 18.99376 -0.001730 0.001937 0.001972 1.62501 9.72270 10.33637 0.003941 0.005958 0.001440 7.71118 10.27546 11.24395 0.001820 -0.000446 -0.000471 3.06498 5.99843 15.65254 0.005657 -0.005723 -0.004779 4.66522 19.66482 9.60889 0.001291 -0.006588 -0.002554 2.85636 3.61014 18.39351 -0.003501 0.000356 -0.008158 0.57045 22.45566 10.33637 0.003941 0.005958 0.001440 5.97112 16.15421 15.52448 -0.000295 0.006659 -0.000357 6.65662 23.00841 11.24395 0.001820 -0.000446 -0.000471 -0.15401 14.90619 14.52518 0.004007 0.005676 -0.006369 2.01042 18.73138 15.65254 0.005657 -0.005723 -0.004779 5.71978 6.93187 9.60889 0.001291 -0.006588 -0.002554 1.80180 16.34309 18.39351 -0.003501 0.000356 -0.008158 4.57320 12.04699 20.01699 0.001847 0.002575 0.003043 7.02568 3.42125 15.52448 -0.000295 0.006659 -0.000357 0.90055 2.17323 14.52518 0.004007 0.005676 -0.006369 3.51864 24.77994 20.01699 0.001847 0.002575 0.003043 ----------------------------------------------------------------------------------- total drift: 0.002257 -0.046646 0.031112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8351798179 eV energy without entropy= -1371.8351798179 energy(sigma->0) = -1371.83517982 d Force = 0.9702424E-03[ 0.744E-03, 0.120E-02] d Energy = 0.9580588E-03 0.122E-04 d Force = 0.2167825E+02[ 0.217E+02, 0.217E+02] d Ewald = 0.2167825E+02 0.126E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000958 1 .order -0.000970 -0.001196 -0.000744 (g-gl).g = 0.402E-02 g.g = 0.384E-02 gl.gl = 0.439E-02 g(Force) = 0.384E-02 g(Stress)= 0.000E+00 ortho = 0.383E-04 gamma = 0.91594 trial = 0.30838 opt step = 0.81637 (harmonic = 0.81637) maximal distance =0.00475564 next E = -1371.835805 (d E = -0.00158) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2050017E-02 (-0.1597266E+00) number of electron 1119.9999947 magnetization augmentation part 70.0641139 magnetization free energy = -0.135111493241E+04 energy without entropy= -0.135111493241E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3379815E-02 (-0.3692613E-02) number of electron 1119.9999947 magnetization augmentation part 70.0638926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9094 0.9094 free energy = -0.135111831223E+04 energy without entropy= -0.135111831223E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1488290E-03 (-0.7462330E-04) number of electron 1119.9999947 magnetization augmentation part 70.0638185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 1.0275 1.7999 free energy = -0.135111816340E+04 energy without entropy= -0.135111816340E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3858216E-04 (-0.6296041E-04) number of electron 1119.9999947 magnetization augmentation part 70.0638857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2992 2.0724 0.9126 0.9126 free energy = -0.135111812482E+04 energy without entropy= -0.135111812482E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2375367E-05 (-0.1048662E-04) number of electron 1119.9999947 magnetization augmentation part 70.0638207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3105 2.3471 1.0230 1.0230 0.8488 free energy = -0.135111812244E+04 energy without entropy= -0.135111812244E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1080989E-05 (-0.3889899E-05) number of electron 1119.9999947 magnetization augmentation part 70.0638207 magnetization free energy = -0.135111812352E+04 energy without entropy= -0.135111812352E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3567 2 -42.7149 3 -43.3567 4 -42.7163 5 -42.8609 6 -43.0035 7 -42.6953 8 -42.7149 9 -42.6119 10 -42.7163 11 -42.8609 12 -42.9546 13 -43.0035 14 -42.6953 15 -42.6119 16 -42.9546 17 -98.0424 18 -98.7612 19 -98.7019 20 -98.1542 21 -98.0424 22 -98.5102 23 -98.7728 24 -98.7612 25 -98.7019 26 -98.1542 27 -98.8625 28 -98.5102 29 -98.7728 30 -98.5133 31 -98.8625 32 -98.5133 33 -77.6478 34 -77.8524 35 -77.8611 36 -77.1971 37 -78.8407 38 -77.6478 39 -78.0656 40 -78.4383 41 -78.2520 42 -78.4290 43 -77.6834 44 -78.2837 45 -78.3524 46 -77.4746 47 -78.3720 48 -78.0123 49 -77.9931 50 -77.8524 51 -78.2500 52 -78.3494 53 -77.8611 54 -78.1723 55 -78.5306 56 -78.3087 57 -78.2900 58 -77.8211 59 -77.1971 60 -77.8328 61 -78.0934 62 -78.5477 63 -78.5766 64 -78.8446 65 -78.5897 66 -78.3977 67 -78.4341 68 -78.1842 69 -78.8407 70 -78.7799 71 -79.1934 72 -78.5538 73 -78.6513 74 -78.8986 75 -78.1518 76 -78.0656 77 -78.4383 78 -78.1081 79 -78.2520 80 -78.4290 81 -77.6834 82 -78.4479 83 -78.2837 84 -78.3524 85 -77.4746 86 -78.3767 87 -78.3720 88 -78.0123 89 -77.9931 90 -78.4972 91 -78.2500 92 -78.3494 93 -78.1244 94 -78.1723 95 -78.5306 96 -78.2314 97 -78.3087 98 -78.2900 99 -77.8211 100 -78.3472 101 -77.8328 102 -78.0934 103 -77.8555 104 -78.5477 105 -78.7944 106 -78.4358 107 -78.8817 108 -78.5766 109 -78.8446 110 -78.5897 111 -78.7319 112 -78.3977 113 -78.4341 114 -78.1842 115 -79.0588 116 -78.7799 117 -79.1934 118 -79.1281 119 -78.5538 120 -78.6513 121 -78.8986 122 -78.6628 123 -78.1518 124 -78.6529 125 -78.1081 126 -78.4479 127 -78.3767 128 -78.4972 129 -78.1244 130 -78.2314 131 -78.3472 132 -77.8555 133 -78.7944 134 -78.4358 135 -78.8817 136 -78.7319 137 -79.0588 138 -79.1281 139 -78.6628 140 -78.6529 141 -42.5968 142 -42.1494 143 -41.8706 144 -42.2065 145 -41.8505 146 -42.0731 147 -41.3770 148 -41.5929 149 -42.3800 150 -42.3529 151 -41.7278 152 -41.8558 153 -41.8566 154 -41.9943 155 -41.7974 156 -41.2650 157 -42.5968 158 -42.0266 159 -42.4079 160 -42.1494 161 -42.0483 162 -42.4316 163 -41.5772 164 -42.1034 165 -42.8587 166 -42.1116 167 -42.0685 168 -41.8397 169 -41.6316 170 -42.2724 171 -41.8706 172 -42.5687 173 -42.2065 174 -42.2131 175 -41.4708 176 -43.0520 177 -42.1042 178 -40.9360 179 -41.8505 180 -42.0731 181 -41.3770 182 -41.7984 183 -41.5929 184 -42.3800 185 -42.3529 186 -42.2949 187 -41.7278 188 -41.8558 189 -41.8566 190 -42.3808 191 -41.9943 192 -41.7974 193 -41.2650 194 -42.4772 195 -42.0266 196 -42.4079 197 -42.5962 198 -42.0483 199 -42.4316 200 -42.7388 201 -41.5772 202 -42.1034 203 -42.8587 204 -42.1761 205 -42.1116 206 -42.0685 207 -41.8397 208 -41.9506 209 -41.6316 210 -42.1988 211 -42.2724 212 -42.2457 213 -42.5687 214 -42.2131 215 -41.4708 216 -43.0520 217 -42.1042 218 -40.9360 219 -41.7984 220 -42.2949 221 -42.3808 222 -42.4772 223 -42.5962 224 -42.7388 225 -42.1761 226 -41.9506 227 -42.1988 228 -42.2457 229 -39.1718 230 -38.5452 231 -38.7432 232 -38.6752 233 -38.7712 234 -39.1718 235 -39.0274 236 -38.5452 237 -38.7673 238 -38.7432 239 -38.6752 240 -38.7712 241 -38.7628 242 -39.0274 243 -38.7673 244 -38.7628 245 -96.5229 246 -96.3390 247 -96.9416 248 -96.6680 249 -96.7119 250 -96.5229 251 -97.3749 252 -96.3390 253 -97.2512 254 -96.9416 255 -96.6680 256 -96.7119 257 -96.0918 258 -97.3749 259 -97.2512 260 -96.0918 E-fermi : -3.3514 XC(G=0): -4.2018 alpha+bet : -3.4415 Fermi energy: -3.3514314988 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8775 2.00000 2 -31.8775 2.00000 3 -31.7467 2.00000 4 -31.7467 2.00000 5 -31.5044 2.00000 6 -31.5044 2.00000 7 -31.4992 2.00000 8 -31.4992 2.00000 9 -31.4920 2.00000 10 -31.4920 2.00000 11 -31.4710 2.00000 12 -31.4710 2.00000 13 -31.3952 2.00000 14 -31.3952 2.00000 15 -31.2660 2.00000 16 -31.2660 2.00000 17 -27.2486 2.00000 18 -27.2486 2.00000 19 -27.1932 2.00000 20 -27.1932 2.00000 21 -27.1536 2.00000 22 -27.1536 2.00000 23 -27.0438 2.00000 24 -27.0438 2.00000 25 -26.9302 2.00000 26 -26.9302 2.00000 27 -26.8481 2.00000 28 -26.8481 2.00000 29 -26.5072 2.00000 30 -26.5072 2.00000 31 -26.3759 2.00000 32 -26.3759 2.00000 33 -23.8184 2.00000 34 -23.8183 2.00000 35 -23.8071 2.00000 36 -23.8070 2.00000 37 -23.7750 2.00000 38 -23.7748 2.00000 39 -23.6588 2.00000 40 -23.6588 2.00000 41 -23.6242 2.00000 42 -23.6239 2.00000 43 -23.5563 2.00000 44 -23.5554 2.00000 45 -23.5012 2.00000 46 -23.5009 2.00000 47 -23.4599 2.00000 48 -23.4596 2.00000 49 -23.4205 2.00000 50 -23.4186 2.00000 51 -23.4099 2.00000 52 -23.4089 2.00000 53 -23.3738 2.00000 54 -23.3736 2.00000 55 -23.3079 2.00000 56 -23.3078 2.00000 57 -23.2882 2.00000 58 -23.2878 2.00000 59 -23.2125 2.00000 60 -23.2122 2.00000 61 -23.1946 2.00000 62 -23.1941 2.00000 63 -23.1909 2.00000 64 -23.1898 2.00000 65 -23.1386 2.00000 66 -23.1376 2.00000 67 -23.1182 2.00000 68 -23.1173 2.00000 69 -23.0956 2.00000 70 -23.0950 2.00000 71 -23.0265 2.00000 72 -23.0264 2.00000 73 -23.0059 2.00000 74 -23.0052 2.00000 75 -22.9792 2.00000 76 -22.9789 2.00000 77 -22.9743 2.00000 78 -22.9741 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0.000642 -0.001268 7.12116 0.26715 10.61329 0.008664 0.004089 -0.004558 5.96952 10.88048 13.56734 -0.002157 -0.001705 0.000278 -0.12528 14.46698 12.43084 -0.011699 -0.000026 0.008577 1.05747 8.48813 11.79477 -0.008097 -0.011743 0.007395 6.72595 16.99955 13.82034 0.000205 0.003122 -0.011822 0.62107 1.16593 21.19015 -0.007776 -0.014960 0.014037 1.20631 8.32964 13.34199 0.007446 0.005765 0.013153 6.33777 16.92202 12.29793 -0.004180 0.002018 -0.003155 0.95799 2.56760 20.59265 0.003401 -0.006441 -0.002224 2.14534 8.20561 8.98003 -0.001720 -0.002757 -0.002538 2.69488 7.17034 7.92372 0.004184 0.000523 -0.004721 0.60209 24.34081 11.61345 -0.000182 0.000708 -0.001598 5.78461 14.24199 13.78659 -0.004060 0.004689 0.002815 0.29552 24.42181 13.14260 -0.011248 -0.005537 0.013372 6.29436 12.75355 13.74286 0.006008 0.006022 -0.007139 5.07479 19.18025 18.42993 -0.002599 -0.004644 -0.001165 -0.08368 21.49212 19.93572 0.005934 0.021033 0.018139 4.81553 20.75374 18.45977 0.004406 0.000758 0.003637 0.25771 19.87157 19.89003 0.010878 -0.012254 0.001966 5.91847 19.82016 11.23224 0.005745 0.005222 0.011573 1.85679 5.46833 14.07896 -0.002062 0.007082 0.001793 6.08057 13.19079 20.52870 0.015705 0.005122 0.001556 0.62612 14.95600 17.76169 -0.015474 -0.018908 -0.004638 6.62456 21.10049 11.84009 0.001128 0.021196 -0.000134 1.08324 4.16545 13.62217 -0.003244 0.000202 0.005261 6.56570 14.68909 20.95541 0.006130 -0.004687 -0.003267 -0.17835 14.31458 16.53893 0.001300 -0.006021 0.021141 1.54335 20.48415 16.66593 -0.001431 -0.002168 -0.008930 6.06973 4.91886 8.78245 0.019813 -0.023052 -0.011474 1.51905 18.24328 19.71182 0.013750 -0.016415 -0.029920 4.75313 10.32188 18.20042 -0.009805 -0.009290 -0.026573 0.63301 21.02232 17.84884 0.015589 -0.003765 -0.004351 7.48511 4.57576 8.24807 0.030768 0.011063 -0.003301 0.33537 18.05729 20.67910 -0.003313 -0.007047 -0.001282 6.23831 9.94614 18.48953 -0.008748 0.005229 0.007403 6.43326 23.43164 13.36556 -0.013679 0.003638 0.007820 0.09564 2.46523 11.26027 -0.008742 0.000642 -0.001268 -0.47933 11.58074 15.36140 0.011068 0.005801 0.004917 4.91496 23.61343 13.56734 -0.002157 -0.001705 0.000278 0.92928 1.73403 12.43084 -0.011699 -0.000026 0.008577 0.66847 12.60474 15.03873 0.000146 -0.001956 0.000543 0.00291 21.22108 11.79477 -0.008097 -0.011743 0.007395 7.78051 4.26660 13.82034 0.000205 0.003122 -0.011822 -0.43349 13.89889 21.19015 -0.007776 -0.014960 0.014037 6.58429 14.57838 16.78472 0.004606 0.017165 -0.002443 0.15175 21.06260 13.34199 0.007446 0.005765 0.013153 7.39233 4.18906 12.29793 -0.004180 0.002018 -0.003155 -0.09657 15.30056 20.59265 0.003401 -0.006441 -0.002224 6.22006 13.06601 17.02235 0.000996 -0.007441 0.002962 1.09078 20.93857 8.98003 -0.001720 -0.002757 -0.002538 5.06301 17.47876 16.89192 -0.001903 0.002537 0.001793 1.64033 19.90330 7.92372 0.004184 0.000523 -0.004721 3.62539 17.98837 17.29797 0.004086 -0.006006 -0.004687 6.83917 1.50904 13.78659 -0.004060 0.004689 0.002815 7.34892 0.02059 13.74286 0.006008 0.006022 -0.007139 6.12935 6.44730 18.42993 -0.002599 -0.004644 -0.001165 0.97087 8.75916 19.93572 0.005934 0.021033 0.018139 5.87008 8.02078 18.45977 0.004406 0.000758 0.003637 1.31227 7.13862 19.89003 0.010878 -0.012254 0.001966 1.68068 2.22304 17.76169 -0.015474 -0.018908 -0.004638 0.87621 1.58163 16.53893 0.001300 -0.006021 0.021141 3.69857 23.05484 18.20042 -0.009805 -0.009290 -0.026573 5.18376 22.67909 18.48953 -0.008748 0.005229 0.007403 -1.53389 24.31369 15.36140 0.011068 0.005801 0.004917 -0.38609 25.33770 15.03873 0.000146 -0.001956 0.000543 7.63885 1.84542 16.78472 0.004606 0.017165 -0.002443 7.27462 0.33305 17.02235 0.000996 -0.007441 0.002962 6.11757 4.74580 16.89192 -0.001903 0.002537 0.001793 4.67995 5.25541 17.29797 0.004086 -0.006006 -0.004687 8.85901 7.92682 9.17987 -0.001197 -0.001772 0.001029 4.73127 9.92234 10.29782 0.005077 0.000756 0.007895 5.80321 6.64857 14.11005 0.001186 0.003306 0.007206 1.90509 19.01186 11.17298 0.000061 0.003380 -0.001740 5.76824 2.54603 18.93184 0.003621 0.003274 0.001339 7.80446 20.65978 9.17987 -0.001197 -0.001772 0.001029 -0.79634 17.42901 16.66023 0.000680 0.001407 0.003403 3.67671 22.65530 10.29782 0.005077 0.000756 0.007895 2.80090 15.68502 15.34118 0.004353 -0.003271 0.004158 4.74865 19.38153 14.11005 0.001186 0.003306 0.007206 2.95965 6.27891 11.17298 0.000061 0.003380 -0.001740 4.71369 15.27898 18.93184 0.003621 0.003274 0.001339 1.84300 12.68512 18.99406 -0.003494 0.001779 0.001311 0.25822 4.69605 16.66023 0.000680 0.001407 0.003403 3.85546 2.95206 15.34118 0.004353 -0.003271 0.004158 0.78844 25.41807 18.99406 -0.003494 0.001779 0.001311 1.62483 9.72310 10.33556 0.004427 0.004617 0.001848 7.71113 10.27566 11.24355 0.001331 -0.001359 -0.001201 3.06408 5.99883 15.65368 0.006154 -0.005352 -0.005025 4.66424 19.66570 9.60688 0.002696 -0.007186 -0.000580 2.85714 3.60853 18.39408 -0.003733 0.000702 -0.007429 0.57027 22.45605 10.33556 0.004427 0.004617 0.001848 5.97099 16.15523 15.52429 0.000354 0.005789 0.001083 6.65657 23.00862 11.24355 0.001331 -0.001359 -0.001201 -0.15355 14.90609 14.52429 0.004486 0.005805 -0.005377 2.00952 18.73179 15.65368 0.006154 -0.005352 -0.005025 5.71880 6.93275 9.60688 0.002696 -0.007186 -0.000580 1.80258 16.34149 18.39408 -0.003733 0.000702 -0.007429 4.57373 12.04724 20.01838 0.003435 0.000924 0.002170 7.02555 3.42227 15.52429 0.000354 0.005789 0.001083 0.90101 2.17314 14.52429 0.004486 0.005805 -0.005377 3.51918 24.78020 20.01838 0.003435 0.000924 0.002170 ----------------------------------------------------------------------------------- total drift: -0.013908 -0.063971 0.025125 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8357755389 eV energy without entropy= -1371.8357755389 energy(sigma->0) = -1371.83577554 d Force = 0.5790412E-03[-0.680E-04, 0.123E-02] d Energy = 0.5957210E-03-0.167E-04 d Force = 0.3573546E+02[ 0.358E+02, 0.357E+02] d Ewald = 0.3573546E+02 0.695E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.2598595E-03 (-0.4731637E-01) number of electron 1119.9999946 magnetization augmentation part 70.0646392 magnetization free energy = -0.135111838230E+04 energy without entropy= -0.135111838230E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1017577E-02 (-0.1115158E-02) number of electron 1119.9999946 magnetization augmentation part 70.0642439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9312 0.9312 free energy = -0.135111939988E+04 energy without entropy= -0.135111939988E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4056400E-04 (-0.2318074E-04) number of electron 1119.9999946 magnetization augmentation part 70.0645067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 1.0761 1.6751 free energy = -0.135111935931E+04 energy without entropy= -0.135111935931E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6288843E-05 (-0.1578608E-04) number of electron 1119.9999946 magnetization augmentation part 70.0646528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3146 1.9943 0.9747 0.9747 free energy = -0.135111935302E+04 energy without entropy= -0.135111935302E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.5491020E-06 (-0.2319802E-05) number of electron 1119.9999946 magnetization augmentation part 70.0646528 magnetization free energy = -0.135111935357E+04 energy without entropy= -0.135111935357E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3571 2 -42.7144 3 -43.3571 4 -42.7175 5 -42.8630 6 -43.0045 7 -42.6951 8 -42.7144 9 -42.6132 10 -42.7175 11 -42.8630 12 -42.9555 13 -43.0045 14 -42.6951 15 -42.6132 16 -42.9555 17 -98.0422 18 -98.7608 19 -98.7020 20 -98.1534 21 -98.0422 22 -98.5091 23 -98.7732 24 -98.7608 25 -98.7020 26 -98.1534 27 -98.8628 28 -98.5091 29 -98.7732 30 -98.5144 31 -98.8628 32 -98.5144 33 -77.6508 34 -77.8525 35 -77.8629 36 -77.1915 37 -78.8405 38 -77.6508 39 -78.0660 40 -78.4409 41 -78.2535 42 -78.4330 43 -77.6814 44 -78.2839 45 -78.3515 46 -77.4753 47 -78.3701 48 -78.0114 49 -77.9916 50 -77.8525 51 -78.2507 52 -78.3491 53 -77.8629 54 -78.1704 55 -78.5325 56 -78.3069 57 -78.2891 58 -77.8231 59 -77.1915 60 -77.8313 61 -78.0907 62 -78.5476 63 -78.5772 64 -78.8443 65 -78.5888 66 -78.3992 67 -78.4341 68 -78.1845 69 -78.8405 70 -78.7803 71 -79.1924 72 -78.5538 73 -78.6510 74 -78.9002 75 -78.1511 76 -78.0660 77 -78.4409 78 -78.1108 79 -78.2535 80 -78.4330 81 -77.6814 82 -78.4477 83 -78.2839 84 -78.3515 85 -77.4753 86 -78.3766 87 -78.3702 88 -78.0114 89 -77.9916 90 -78.4982 91 -78.2507 92 -78.3491 93 -78.1255 94 -78.1704 95 -78.5325 96 -78.2325 97 -78.3069 98 -78.2891 99 -77.8231 100 -78.3480 101 -77.8313 102 -78.0907 103 -77.8554 104 -78.5476 105 -78.7942 106 -78.4353 107 -78.8826 108 -78.5772 109 -78.8443 110 -78.5888 111 -78.7328 112 -78.3992 113 -78.4341 114 -78.1845 115 -79.0638 116 -78.7803 117 -79.1924 118 -79.1281 119 -78.5538 120 -78.6510 121 -78.9002 122 -78.6636 123 -78.1511 124 -78.6519 125 -78.1108 126 -78.4477 127 -78.3766 128 -78.4982 129 -78.1255 130 -78.2325 131 -78.3480 132 -77.8554 133 -78.7942 134 -78.4353 135 -78.8826 136 -78.7328 137 -79.0638 138 -79.1281 139 -78.6636 140 -78.6519 141 -42.5985 142 -42.1484 143 -41.8717 144 -42.2047 145 -41.8527 146 -42.0734 147 -41.3760 148 -41.5907 149 -42.3807 150 -42.3526 151 -41.7292 152 -41.8627 153 -41.8525 154 -41.9963 155 -41.7908 156 -41.2649 157 -42.5985 158 -42.0289 159 -42.4058 160 -42.1484 161 -42.0482 162 -42.4298 163 -41.5774 164 -42.1054 165 -42.8586 166 -42.1102 167 -42.0664 168 -41.8432 169 -41.6316 170 -42.2710 171 -41.8717 172 -42.5679 173 -42.2047 174 -42.2128 175 -41.4700 176 -43.0503 177 -42.1050 178 -40.9346 179 -41.8527 180 -42.0734 181 -41.3760 182 -41.8009 183 -41.5907 184 -42.3807 185 -42.3526 186 -42.2982 187 -41.7292 188 -41.8627 189 -41.8525 190 -42.3878 191 -41.9963 192 -41.7908 193 -41.2649 194 -42.4819 195 -42.0289 196 -42.4058 197 -42.5956 198 -42.0482 199 -42.4298 200 -42.7386 201 -41.5774 202 -42.1054 203 -42.8586 204 -42.1750 205 -42.1102 206 -42.0664 207 -41.8432 208 -41.9524 209 -41.6316 210 -42.1961 211 -42.2710 212 -42.2467 213 -42.5679 214 -42.2128 215 -41.4700 216 -43.0503 217 -42.1050 218 -40.9346 219 -41.8009 220 -42.2982 221 -42.3878 222 -42.4819 223 -42.5956 224 -42.7386 225 -42.1750 226 -41.9524 227 -42.1961 228 -42.2467 229 -39.1709 230 -38.5445 231 -38.7433 232 -38.6752 233 -38.7710 234 -39.1709 235 -39.0273 236 -38.5445 237 -38.7672 238 -38.7433 239 -38.6752 240 -38.7710 241 -38.7638 242 -39.0273 243 -38.7672 244 -38.7638 245 -96.5217 246 -96.3389 247 -96.9415 248 -96.6663 249 -96.7131 250 -96.5217 251 -97.3747 252 -96.3389 253 -97.2495 254 -96.9415 255 -96.6663 256 -96.7131 257 -96.0912 258 -97.3747 259 -97.2495 260 -96.0912 E-fermi : -3.3509 XC(G=0): -4.2033 alpha+bet : -3.4415 Fermi energy: -3.3509427425 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8766 2.00000 2 -31.8766 2.00000 3 -31.7466 2.00000 4 -31.7466 2.00000 5 -31.5043 2.00000 6 -31.5043 2.00000 7 -31.4993 2.00000 8 -31.4993 2.00000 9 -31.4926 2.00000 10 -31.4926 2.00000 11 -31.4711 2.00000 12 -31.4711 2.00000 13 -31.3953 2.00000 14 -31.3953 2.00000 15 -31.2654 2.00000 16 -31.2654 2.00000 17 -27.2490 2.00000 18 -27.2490 2.00000 19 -27.1930 2.00000 20 -27.1930 2.00000 21 -27.1525 2.00000 22 -27.1525 2.00000 23 -27.0454 2.00000 24 -27.0454 2.00000 25 -26.9320 2.00000 26 -26.9320 2.00000 27 -26.8497 2.00000 28 -26.8497 2.00000 29 -26.5100 2.00000 30 -26.5100 2.00000 31 -26.3760 2.00000 32 -26.3760 2.00000 33 -23.8169 2.00000 34 -23.8168 2.00000 35 -23.8069 2.00000 36 -23.8068 2.00000 37 -23.7790 2.00000 38 -23.7788 2.00000 39 -23.6586 2.00000 40 -23.6585 2.00000 41 -23.6264 2.00000 42 -23.6261 2.00000 43 -23.5558 2.00000 44 -23.5549 2.00000 45 -23.5014 2.00000 46 -23.5011 2.00000 47 -23.4599 2.00000 48 -23.4596 2.00000 49 -23.4200 2.00000 50 -23.4176 2.00000 51 -23.4112 2.00000 52 -23.4098 2.00000 53 -23.3740 2.00000 54 -23.3739 2.00000 55 -23.3092 2.00000 56 -23.3091 2.00000 57 -23.2882 2.00000 58 -23.2879 2.00000 59 -23.2124 2.00000 60 -23.2121 2.00000 61 -23.1945 2.00000 62 -23.1939 2.00000 63 -23.1908 2.00000 64 -23.1897 2.00000 65 -23.1376 2.00000 66 -23.1364 2.00000 67 -23.1187 2.00000 68 -23.1178 2.00000 69 -23.0961 2.00000 70 -23.0954 2.00000 71 -23.0261 2.00000 72 -23.0260 2.00000 73 -23.0071 2.00000 74 -23.0065 2.00000 75 -22.9798 2.00000 76 -22.9796 2.00000 77 -22.9751 2.00000 78 -22.9749 2.00000 79 -22.9707 2.00000 80 -22.9703 2.00000 81 -22.9629 2.00000 82 -22.9627 2.00000 83 -22.9186 2.00000 84 -22.9181 2.00000 85 -22.9093 2.00000 86 -22.9089 2.00000 87 -22.8976 2.00000 88 -22.8970 2.00000 89 -22.8869 2.00000 90 -22.8868 2.00000 91 -22.8635 2.00000 92 -22.8633 2.00000 93 -22.8133 2.00000 94 -22.8133 2.00000 95 -22.7855 2.00000 96 -22.7854 2.00000 97 -22.7577 2.00000 98 -22.7572 2.00000 99 -22.7353 2.00000 100 -22.7349 2.00000 101 -22.7342 2.00000 102 -22.7331 2.00000 103 -22.7147 2.00000 104 -22.7138 2.00000 105 -22.6769 2.00000 106 -22.6767 2.00000 107 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-0.004123 -0.007972 5.01533 17.65155 8.78148 0.006644 -0.003887 -0.003701 2.57275 5.50903 19.71106 0.007819 -0.008259 -0.019753 1.68716 8.28922 17.84950 0.015471 -0.006204 -0.003079 6.43120 17.30846 8.24798 0.012428 0.004343 0.001001 1.39034 5.32309 20.67972 -0.006432 -0.005728 -0.000477 8.66701 0.61833 10.66427 -0.022588 -0.002198 -0.002165 7.48817 10.69880 13.36540 -0.008664 0.002100 0.002124 -0.95940 15.19664 11.26011 0.001957 -0.006620 -0.000033 7.11937 0.26773 10.61361 0.010236 0.002540 -0.003102 5.96997 10.88091 13.56722 0.001136 -0.001211 0.001258 -0.12487 14.46517 12.42997 -0.011588 0.000688 0.004443 1.05737 8.48869 11.79438 -0.008374 -0.009725 0.004715 6.72604 16.99974 13.82030 -0.001501 -0.000044 -0.004887 0.62053 1.16552 21.19015 -0.005582 -0.016763 0.009986 1.20523 8.33017 13.34183 0.005754 0.002647 0.007627 6.33724 16.92239 12.29799 0.000598 0.005863 0.003260 0.95772 2.56676 20.59342 0.004524 0.003758 -0.004240 2.14488 8.20563 8.97930 -0.001805 -0.001206 -0.002250 2.69381 7.17005 7.92294 0.001951 0.001002 -0.002227 0.60154 24.34075 11.61411 -0.000190 -0.001438 -0.006225 5.78465 14.24309 13.78523 -0.004179 0.000657 0.001871 0.29508 24.42218 13.14320 -0.009497 -0.002724 0.010209 6.29404 12.75422 13.74318 0.005187 0.008816 -0.008307 5.07494 19.18041 18.42998 -0.001456 -0.003897 -0.001548 -0.08278 21.49158 19.93669 0.003648 0.010843 0.013149 4.81634 20.75390 18.45884 0.003024 0.003979 0.001853 0.25784 19.87043 19.89076 0.010826 -0.010633 0.001641 5.91816 19.82012 11.23176 0.001504 0.002033 0.008106 1.85663 5.46881 14.07879 -0.001887 0.008405 0.001308 6.08088 13.19039 20.52864 0.010670 0.008177 0.004430 0.62663 14.95552 17.76202 -0.012703 -0.013101 -0.007269 6.62386 21.10039 11.83968 0.001768 0.013831 0.001371 1.08370 4.16609 13.62154 -0.004725 -0.003303 0.004804 6.56628 14.68939 20.95564 0.001259 -0.008839 -0.003414 -0.17796 14.31448 16.53880 0.000607 -0.002362 0.011938 1.54401 20.48450 16.66693 -0.003140 -0.004123 -0.007972 6.06989 4.91860 8.78148 0.006644 -0.003887 -0.003701 1.51819 18.24198 19.71106 0.007819 -0.008259 -0.019753 4.75105 10.31976 18.19784 -0.015006 -0.007092 -0.027075 0.63260 21.02218 17.84950 0.015471 -0.006204 -0.003079 7.48576 4.57550 8.24798 0.012428 0.004343 0.001001 0.33578 18.05605 20.67972 -0.006432 -0.005728 -0.000477 6.23633 9.94779 18.48984 -0.009897 0.003573 0.005811 6.43361 23.43176 13.36540 -0.008664 0.002100 0.002124 0.09516 2.46369 11.26011 0.001957 -0.006620 -0.000033 -0.47871 11.58091 15.36166 0.010854 0.004647 0.005116 4.91542 23.61386 13.56722 0.001136 -0.001211 0.001258 0.92968 1.73221 12.42997 -0.011588 0.000688 0.004443 0.66934 12.60461 15.03949 0.000224 -0.003198 -0.000259 0.00281 21.22165 11.79438 -0.008374 -0.009725 0.004715 7.78060 4.26679 13.82030 -0.001501 -0.000044 -0.004887 -0.43403 13.89847 21.19015 -0.005582 -0.016763 0.009986 6.58424 14.57881 16.78471 0.006369 0.013870 0.002100 0.15067 21.06312 13.34183 0.005754 0.002647 0.007627 7.39180 4.18943 12.29799 0.000598 0.005863 0.003260 -0.09684 15.29971 20.59342 0.004524 0.003758 -0.004240 6.22043 13.06650 17.02202 0.000258 -0.010919 0.003156 1.09032 20.93858 8.97930 -0.001805 -0.001206 -0.002250 5.06283 17.47891 16.89182 -0.007809 0.005345 0.005475 1.63925 19.90300 7.92294 0.001951 0.001002 -0.002227 3.62504 17.98909 17.29816 0.000671 -0.006714 -0.009176 6.83921 1.51013 13.78523 -0.004179 0.000657 0.001871 7.34860 0.02126 13.74318 0.005187 0.008816 -0.008307 6.12950 6.44745 18.42998 -0.001456 -0.003897 -0.001548 0.97178 8.75862 19.93669 0.003648 0.010843 0.013149 5.87090 8.02095 18.45884 0.003024 0.003979 0.001853 1.31240 7.13747 19.89076 0.010826 -0.010633 0.001641 1.68119 2.22257 17.76202 -0.012703 -0.013101 -0.007269 0.87660 1.58152 16.53880 0.000607 -0.002362 0.011938 3.69649 23.05272 18.19784 -0.015006 -0.007092 -0.027075 5.18177 22.68075 18.48984 -0.009897 0.003573 0.005811 -1.53327 24.31386 15.36166 0.010854 0.004647 0.005116 -0.38522 25.33756 15.03949 0.000224 -0.003198 -0.000259 7.63880 1.84585 16.78471 0.006369 0.013870 0.002100 7.27499 0.33354 17.02202 0.000258 -0.010919 0.003156 6.11739 4.74595 16.89182 -0.007809 0.005345 0.005475 4.67960 5.25614 17.29816 0.000671 -0.006714 -0.009176 8.85834 7.92646 9.17960 -0.000756 -0.001522 0.000986 4.73104 9.92276 10.29753 0.005000 0.001176 0.007619 5.80340 6.64885 14.11056 0.000987 0.002338 0.007341 1.90489 19.01246 11.17285 0.000314 0.002547 -0.002424 5.76856 2.54596 18.93201 0.003480 0.003392 0.001508 7.80378 20.65942 9.17960 -0.000756 -0.001522 0.000986 -0.79603 17.42863 16.66067 0.000440 0.000979 0.002772 3.67648 22.65572 10.29753 0.005000 0.001176 0.007619 2.80057 15.68512 15.34166 0.004889 -0.003333 0.003804 4.74884 19.38181 14.11056 0.000987 0.002338 0.007341 2.95945 6.27951 11.17285 0.000314 0.002547 -0.002424 4.71401 15.27891 18.93201 0.003480 0.003392 0.001508 1.84355 12.68531 18.99423 -0.003739 0.001824 0.001310 0.25853 4.69568 16.66067 0.000440 0.000979 0.002772 3.85513 2.95217 15.34166 0.004889 -0.003333 0.003804 0.78899 25.41826 18.99423 -0.003739 0.001824 0.001310 1.62477 9.72336 10.33513 0.004459 0.003952 0.002063 7.71112 10.27576 11.24332 0.001036 -0.003078 -0.001112 3.06365 5.99901 15.65424 0.007001 -0.005299 -0.006146 4.66374 19.66611 9.60578 0.003259 -0.006447 0.001050 2.85753 3.60767 18.39432 -0.003957 0.002054 -0.005850 0.57021 22.45631 10.33513 0.004459 0.003952 0.002063 5.97092 16.15583 15.52420 0.000356 0.004708 0.002530 6.65656 23.00872 11.24332 0.001036 -0.003078 -0.001112 -0.15326 14.90610 14.52375 0.003747 0.005945 -0.005053 2.00909 18.73196 15.65424 0.007001 -0.005299 -0.006146 5.71830 6.93315 9.60578 0.003259 -0.006447 0.001050 1.80298 16.34062 18.39432 -0.003957 0.002054 -0.005850 4.57406 12.04739 20.01916 0.003142 -0.000224 0.000927 7.02548 3.42288 15.52420 0.000356 0.004708 0.002530 0.90130 2.17314 14.52375 0.003747 0.005945 -0.005053 3.51950 24.78035 20.01916 0.003142 -0.000224 0.000927 ----------------------------------------------------------------------------------- total drift: 0.006392 -0.066343 0.037969 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8366366289 eV energy without entropy= -1371.8366366289 energy(sigma->0) = -1371.83663663 d Force = 0.8359052E-03[ 0.624E-03, 0.105E-02] d Energy = 0.8610900E-03-0.252E-04 d Force = 0.1749957E+02[ 0.175E+02, 0.175E+02] d Ewald = 0.1749957E+02-0.141E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000861 1 .order -0.000836 -0.001048 -0.000624 (g-gl).g = 0.549E-02 g.g = 0.562E-02 gl.gl = 0.384E-02 g(Force) = 0.562E-02 g(Stress)= 0.000E+00 ortho =-0.134E-03 gamma = 1.42902 trial = 0.19303 opt step = 0.47680 (harmonic = 0.47680) maximal distance =0.00408945 next E = -1371.837070 (d E = -0.00129) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1123806E-02 (-0.1020048E+00) number of electron 1119.9999945 magnetization augmentation part 70.0658827 magnetization free energy = -0.135111822922E+04 energy without entropy= -0.135111822922E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2187085E-02 (-0.2403166E-02) number of electron 1119.9999945 magnetization augmentation part 70.0653263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9293 0.9293 free energy = -0.135112041630E+04 energy without entropy= -0.135112041630E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9312478E-04 (-0.5101100E-04) number of electron 1119.9999945 magnetization augmentation part 70.0656852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 1.0747 1.6650 free energy = -0.135112032318E+04 energy without entropy= -0.135112032318E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2036673E-04 (-0.3571460E-04) number of electron 1119.9999945 magnetization augmentation part 70.0658638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3041 1.9711 0.9706 0.9706 free energy = -0.135112030281E+04 energy without entropy= -0.135112030281E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1538254E-05 (-0.5748608E-05) number of electron 1119.9999945 magnetization augmentation part 70.0658638 magnetization free energy = -0.135112030127E+04 energy without entropy= -0.135112030127E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3583 2 -42.7133 3 -43.3583 4 -42.7192 5 -42.8667 6 -43.0059 7 -42.6948 8 -42.7133 9 -42.6157 10 -42.7192 11 -42.8667 12 -42.9569 13 -43.0059 14 -42.6948 15 -42.6157 16 -42.9569 17 -98.0418 18 -98.7603 19 -98.7021 20 -98.1527 21 -98.0418 22 -98.5074 23 -98.7738 24 -98.7603 25 -98.7021 26 -98.1527 27 -98.8636 28 -98.5074 29 -98.7738 30 -98.5161 31 -98.8636 32 -98.5161 33 -77.6559 34 -77.8523 35 -77.8664 36 -77.1825 37 -78.8402 38 -77.6559 39 -78.0669 40 -78.4447 41 -78.2563 42 -78.4390 43 -77.6793 44 -78.2832 45 -78.3502 46 -77.4770 47 -78.3680 48 -78.0101 49 -77.9892 50 -77.8523 51 -78.2519 52 -78.3491 53 -77.8664 54 -78.1668 55 -78.5345 56 -78.3041 57 -78.2876 58 -77.8260 59 -77.1825 60 -77.8283 61 -78.0871 62 -78.5476 63 -78.5772 64 -78.8441 65 -78.5880 66 -78.4015 67 -78.4345 68 -78.1850 69 -78.8402 70 -78.7808 71 -79.1920 72 -78.5529 73 -78.6506 74 -78.9031 75 -78.1496 76 -78.0669 77 -78.4447 78 -78.1150 79 -78.2563 80 -78.4390 81 -77.6793 82 -78.4476 83 -78.2832 84 -78.3502 85 -77.4770 86 -78.3770 87 -78.3680 88 -78.0101 89 -77.9892 90 -78.4993 91 -78.2519 92 -78.3491 93 -78.1264 94 -78.1668 95 -78.5345 96 -78.2351 97 -78.3041 98 -78.2876 99 -77.8260 100 -78.3495 101 -77.8283 102 -78.0871 103 -77.8553 104 -78.5476 105 -78.7944 106 -78.4346 107 -78.8834 108 -78.5772 109 -78.8441 110 -78.5880 111 -78.7341 112 -78.4015 113 -78.4345 114 -78.1850 115 -79.0717 116 -78.7808 117 -79.1920 118 -79.1282 119 -78.5529 120 -78.6506 121 -78.9031 122 -78.6652 123 -78.1496 124 -78.6503 125 -78.1150 126 -78.4476 127 -78.3770 128 -78.4993 129 -78.1264 130 -78.2351 131 -78.3495 132 -77.8553 133 -78.7944 134 -78.4346 135 -78.8834 136 -78.7341 137 -79.0717 138 -79.1282 139 -78.6652 140 -78.6503 141 -42.6016 142 -42.1470 143 -41.8733 144 -42.2019 145 -41.8554 146 -42.0735 147 -41.3752 148 -41.5870 149 -42.3816 150 -42.3528 151 -41.7312 152 -41.8734 153 -41.8463 154 -41.9989 155 -41.7814 156 -41.2646 157 -42.6016 158 -42.0324 159 -42.4035 160 -42.1470 161 -42.0481 162 -42.4279 163 -41.5768 164 -42.1082 165 -42.8589 166 -42.1075 167 -42.0634 168 -41.8491 169 -41.6309 170 -42.2683 171 -41.8733 172 -42.5671 173 -42.2019 174 -42.2129 175 -41.4691 176 -43.0476 177 -42.1061 178 -40.9322 179 -41.8554 180 -42.0735 181 -41.3752 182 -41.8048 183 -41.5870 184 -42.3816 185 -42.3528 186 -42.3035 187 -41.7312 188 -41.8734 189 -41.8463 190 -42.3983 191 -41.9989 192 -41.7814 193 -41.2646 194 -42.4890 195 -42.0324 196 -42.4035 197 -42.5952 198 -42.0481 199 -42.4279 200 -42.7384 201 -41.5768 202 -42.1082 203 -42.8589 204 -42.1736 205 -42.1075 206 -42.0634 207 -41.8491 208 -41.9555 209 -41.6309 210 -42.1922 211 -42.2683 212 -42.2479 213 -42.5671 214 -42.2129 215 -41.4691 216 -43.0476 217 -42.1061 218 -40.9322 219 -41.8048 220 -42.3035 221 -42.3983 222 -42.4890 223 -42.5952 224 -42.7384 225 -42.1736 226 -41.9555 227 -42.1922 228 -42.2479 229 -39.1692 230 -38.5427 231 -38.7431 232 -38.6747 233 -38.7712 234 -39.1692 235 -39.0270 236 -38.5427 237 -38.7669 238 -38.7431 239 -38.6747 240 -38.7712 241 -38.7657 242 -39.0270 243 -38.7669 244 -38.7657 245 -96.5193 246 -96.3384 247 -96.9412 248 -96.6635 249 -96.7150 250 -96.5193 251 -97.3746 252 -96.3384 253 -97.2472 254 -96.9412 255 -96.6635 256 -96.7150 257 -96.0907 258 -97.3746 259 -97.2472 260 -96.0907 E-fermi : -3.3500 XC(G=0): -4.2039 alpha+bet : -3.4415 Fermi energy: -3.3500267126 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8749 2.00000 2 -31.8749 2.00000 3 -31.7463 2.00000 4 -31.7463 2.00000 5 -31.5046 2.00000 6 -31.5046 2.00000 7 -31.4998 2.00000 8 -31.4998 2.00000 9 -31.4936 2.00000 10 -31.4936 2.00000 11 -31.4708 2.00000 12 -31.4708 2.00000 13 -31.3947 2.00000 14 -31.3947 2.00000 15 -31.2635 2.00000 16 -31.2635 2.00000 17 -27.2499 2.00000 18 -27.2499 2.00000 19 -27.1928 2.00000 20 -27.1928 2.00000 21 -27.1509 2.00000 22 -27.1509 2.00000 23 -27.0478 2.00000 24 -27.0478 2.00000 25 -26.9348 2.00000 26 -26.9347 2.00000 27 -26.8518 2.00000 28 -26.8518 2.00000 29 -26.5144 2.00000 30 -26.5144 2.00000 31 -26.3762 2.00000 32 -26.3762 2.00000 33 -23.8158 2.00000 34 -23.8157 2.00000 35 -23.8068 2.00000 36 -23.8067 2.00000 37 -23.7848 2.00000 38 -23.7846 2.00000 39 -23.6585 2.00000 40 -23.6585 2.00000 41 -23.6302 2.00000 42 -23.6299 2.00000 43 -23.5547 2.00000 44 -23.5538 2.00000 45 -23.5017 2.00000 46 -23.5014 2.00000 47 -23.4600 2.00000 48 -23.4598 2.00000 49 -23.4197 2.00000 50 -23.4163 2.00000 51 -23.4133 2.00000 52 -23.4109 2.00000 53 -23.3743 2.00000 54 -23.3741 2.00000 55 -23.3114 2.00000 56 -23.3112 2.00000 57 -23.2885 2.00000 58 -23.2882 2.00000 59 -23.2117 2.00000 60 -23.2114 2.00000 61 -23.1943 2.00000 62 -23.1937 2.00000 63 -23.1907 2.00000 64 -23.1895 2.00000 65 -23.1366 2.00000 66 -23.1353 2.00000 67 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17.30808 8.24784 -0.014491 -0.005445 0.007362 1.39093 5.32127 20.68063 -0.010815 -0.003647 0.000921 8.66559 0.61538 10.66292 -0.014615 -0.005951 0.004002 7.48868 10.69897 13.36516 -0.001082 -0.000256 -0.006268 -0.96011 15.19439 11.25988 0.017841 -0.017277 0.001878 7.11673 0.26857 10.61409 0.012225 -0.000342 -0.000699 5.97065 10.88154 13.56704 0.005895 -0.000713 0.002609 -0.12428 14.46250 12.42871 -0.011396 0.001850 -0.001793 1.05723 8.48952 11.79382 -0.008669 -0.006628 0.000828 6.72616 17.00002 13.82025 -0.003947 -0.004737 0.005358 0.61973 1.16491 21.19015 -0.002232 -0.019405 0.004107 1.20364 8.33093 13.34158 0.003380 -0.001988 -0.000449 6.33646 16.92293 12.29807 0.007516 0.011548 0.012678 0.95732 2.56551 20.59455 0.006202 0.018837 -0.007130 2.14420 8.20565 8.97821 -0.001884 0.000982 -0.001830 2.69224 7.16961 7.92178 -0.001446 0.001825 0.001858 0.60073 24.34067 11.61508 -0.000062 -0.005006 -0.013152 5.78471 14.24469 13.78324 -0.004685 -0.005237 0.000235 0.29444 24.42273 13.14410 -0.006750 0.001264 0.005438 6.29357 12.75520 13.74365 0.004052 0.012954 -0.010029 5.07516 19.18063 18.43007 0.000295 -0.002811 -0.002145 -0.08146 21.49078 19.93811 0.000364 -0.003832 0.006365 4.81753 20.75414 18.45748 0.001062 0.008668 -0.000566 0.25804 19.86874 19.89183 0.011006 -0.008219 0.001471 5.91770 19.82005 11.23107 -0.004452 -0.002629 0.003199 1.85639 5.46951 14.07854 -0.001671 0.010345 0.000407 6.08135 13.18980 20.52855 0.003289 0.012549 0.008682 0.62738 14.95482 17.76251 -0.008636 -0.004378 -0.011017 6.62284 21.10024 11.83908 0.002779 0.003208 0.003655 1.08438 4.16704 13.62060 -0.006706 -0.008326 0.004132 6.56713 14.68984 20.95597 -0.005723 -0.014939 -0.003598 -0.17739 14.31433 16.53861 -0.000191 0.003059 -0.001491 1.54498 20.48500 16.66840 -0.005455 -0.006880 -0.006496 6.07012 4.91821 8.78005 -0.012752 0.024584 0.007823 1.51693 18.24008 19.70995 -0.000621 0.003818 -0.004784 4.74798 10.31664 18.19404 -0.021858 -0.004484 -0.027893 0.63199 21.02196 17.85048 0.015425 -0.009367 -0.001129 7.48671 4.57513 8.24784 -0.014491 -0.005445 0.007362 0.33637 18.05422 20.68063 -0.010815 -0.003647 0.000921 6.23341 9.95023 18.49030 -0.012628 0.000984 0.002762 6.43412 23.43193 13.36516 -0.001082 -0.000256 -0.006268 0.09445 2.46143 11.25988 0.017841 -0.017277 0.001878 -0.47781 11.58115 15.36204 0.010965 0.003234 0.005293 4.91609 23.61450 13.56704 0.005895 -0.000713 0.002609 0.93028 1.72955 12.42871 -0.011396 0.001850 -0.001793 0.67063 12.60441 15.04062 0.000333 -0.005075 -0.001276 0.00267 21.22248 11.79382 -0.008669 -0.006628 0.000828 7.78072 4.26706 13.82025 -0.003947 -0.004737 0.005358 -0.43483 13.89787 21.19015 -0.002232 -0.019405 0.004107 6.58416 14.57944 16.78470 0.009006 0.009161 0.008691 0.14908 21.06389 13.34158 0.003380 -0.001988 -0.000449 7.39102 4.18998 12.29807 0.007516 0.011548 0.012678 -0.09724 15.29847 20.59455 0.006202 0.018837 -0.007130 6.22098 13.06722 17.02155 -0.000716 -0.016051 0.003610 1.08964 20.93861 8.97821 -0.001884 0.000982 -0.001830 5.06257 17.47913 16.89167 -0.016410 0.009435 0.010817 1.63768 19.90257 7.92178 -0.001446 0.001825 0.001858 3.62451 17.99016 17.29845 -0.004640 -0.007682 -0.015571 6.83927 1.51174 13.78324 -0.004685 -0.005237 0.000235 7.34813 0.02225 13.74365 0.004052 0.012954 -0.010029 6.12972 6.44768 18.43007 0.000295 -0.002811 -0.002145 0.97310 8.75783 19.93811 0.000364 -0.003832 0.006365 5.87209 8.02119 18.45748 0.001062 0.008668 -0.000566 1.31260 7.13578 19.89183 0.011006 -0.008219 0.001471 1.68194 2.22186 17.76251 -0.008636 -0.004378 -0.011017 0.87717 1.58137 16.53861 -0.000191 0.003059 -0.001491 3.69342 23.04960 18.19404 -0.021858 -0.004484 -0.027893 5.17885 22.68318 18.49030 -0.012628 0.000984 0.002762 -1.53237 24.31411 15.36204 0.010965 0.003234 0.005293 -0.38393 25.33737 15.04062 0.000333 -0.005075 -0.001276 7.63872 1.84649 16.78470 0.009006 0.009161 0.008691 7.27553 0.33426 17.02155 -0.000716 -0.016051 0.003610 6.11713 4.74617 16.89167 -0.016410 0.009435 0.010817 4.67907 5.25720 17.29845 -0.004640 -0.007682 -0.015571 8.85734 7.92593 9.17921 0.001616 -0.001330 0.001539 4.73070 9.92338 10.29710 0.004735 0.001097 0.008390 5.80368 6.64927 14.11132 0.000521 0.001235 0.006900 1.90459 19.01335 11.17264 0.000411 0.002955 -0.002991 5.76903 2.54585 18.93227 0.002982 0.003259 0.001562 7.80278 20.65889 9.17921 0.001616 -0.001330 0.001539 -0.79558 17.42808 16.66131 -0.000004 0.000772 0.002669 3.67614 22.65634 10.29710 0.004735 0.001097 0.008390 2.80008 15.68527 15.34235 0.005971 -0.002919 0.002515 4.74913 19.38223 14.11132 0.000521 0.001235 0.006900 2.95915 6.28040 11.17264 0.000411 0.002955 -0.002991 4.71448 15.27881 18.93227 0.002982 0.003259 0.001562 1.84434 12.68558 18.99448 -0.004681 0.001884 0.001835 0.25898 4.69513 16.66131 -0.000004 0.000772 0.002669 3.85464 2.95231 15.34235 0.005971 -0.002919 0.002515 0.78979 25.41854 18.99448 -0.004681 0.001884 0.001835 1.62468 9.72374 10.33451 0.004563 0.004093 0.001568 7.71110 10.27591 11.24298 0.000708 -0.004977 -0.001678 3.06301 5.99926 15.65508 0.008332 -0.004229 -0.007005 4.66300 19.66671 9.60416 0.003113 -0.005071 0.003558 2.85811 3.60639 18.39467 -0.003810 0.005196 -0.004963 0.57012 22.45669 10.33451 0.004563 0.004093 0.001568 5.97081 16.15672 15.52407 0.000747 0.003242 0.004255 6.65655 23.00886 11.24298 0.000708 -0.004977 -0.001678 -0.15283 14.90610 14.52297 0.003258 0.006926 -0.004882 2.00845 18.73221 15.65508 0.008332 -0.004229 -0.007005 5.71756 6.93376 9.60416 0.003113 -0.005071 0.003558 1.80355 16.33935 18.39467 -0.003810 0.005196 -0.004963 4.57453 12.04761 20.02031 0.002407 -0.001817 -0.000793 7.02537 3.42377 15.52407 0.000747 0.003242 0.004255 0.90173 2.17315 14.52297 0.003258 0.006926 -0.004882 3.51997 24.78057 20.02031 0.002407 -0.001817 -0.000793 ----------------------------------------------------------------------------------- total drift: 0.013759 -0.066570 0.033956 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8370388585 eV energy without entropy= -1371.8370388585 energy(sigma->0) = -1371.83703886 d Force = 0.4151493E-03[-0.867E-04, 0.917E-03] d Energy = 0.4022296E-03 0.129E-04 d Force = 0.2574356E+02[ 0.258E+02, 0.257E+02] d Ewald = 0.2574356E+02-0.748E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2846757E-03 (-0.2792648E-01) number of electron 1119.9999944 magnetization augmentation part 70.0662248 magnetization free energy = -0.135112058749E+04 energy without entropy= -0.135112058749E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5974089E-03 (-0.6555671E-03) number of electron 1119.9999944 magnetization augmentation part 70.0661344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9202 0.9202 free energy = -0.135112118490E+04 energy without entropy= -0.135112118490E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2317199E-04 (-0.1415114E-04) number of electron 1119.9999944 magnetization augmentation part 70.0661834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3086 1.0934 1.5237 free energy = -0.135112116172E+04 energy without entropy= -0.135112116172E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1874068E-05 (-0.9481164E-05) number of electron 1119.9999944 magnetization augmentation part 70.0661834 magnetization free energy = -0.135112115985E+04 energy without entropy= -0.135112115985E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3570 2 -42.7127 3 -43.3570 4 -42.7195 5 -42.8658 6 -43.0071 7 -42.6939 8 -42.7127 9 -42.6161 10 -42.7195 11 -42.8658 12 -42.9579 13 -43.0071 14 -42.6939 15 -42.6161 16 -42.9579 17 -98.0415 18 -98.7591 19 -98.7016 20 -98.1536 21 -98.0415 22 -98.5069 23 -98.7730 24 -98.7591 25 -98.7016 26 -98.1536 27 -98.8638 28 -98.5069 29 -98.7730 30 -98.5175 31 -98.8638 32 -98.5175 33 -77.6531 34 -77.8507 35 -77.8658 36 -77.1864 37 -78.8398 38 -77.6531 39 -78.0658 40 -78.4434 41 -78.2524 42 -78.4380 43 -77.6799 44 -78.2839 45 -78.3482 46 -77.4795 47 -78.3684 48 -78.0104 49 -77.9899 50 -77.8507 51 -78.2511 52 -78.3488 53 -77.8658 54 -78.1679 55 -78.5328 56 -78.3040 57 -78.2864 58 -77.8259 59 -77.1864 60 -77.8273 61 -78.0866 62 -78.5467 63 -78.5771 64 -78.8432 65 -78.5885 66 -78.4027 67 -78.4330 68 -78.1869 69 -78.8398 70 -78.7807 71 -79.1910 72 -78.5525 73 -78.6499 74 -78.9040 75 -78.1487 76 -78.0658 77 -78.4434 78 -78.1150 79 -78.2524 80 -78.4380 81 -77.6799 82 -78.4487 83 -78.2839 84 -78.3482 85 -77.4795 86 -78.3761 87 -78.3684 88 -78.0104 89 -77.9899 90 -78.5000 91 -78.2511 92 -78.3488 93 -78.1267 94 -78.1679 95 -78.5328 96 -78.2369 97 -78.3040 98 -78.2864 99 -77.8259 100 -78.3492 101 -77.8273 102 -78.0866 103 -77.8578 104 -78.5467 105 -78.7946 106 -78.4346 107 -78.8837 108 -78.5771 109 -78.8432 110 -78.5885 111 -78.7347 112 -78.4027 113 -78.4330 114 -78.1869 115 -79.0757 116 -78.7807 117 -79.1910 118 -79.1284 119 -78.5525 120 -78.6499 121 -78.9040 122 -78.6656 123 -78.1487 124 -78.6502 125 -78.1150 126 -78.4487 127 -78.3761 128 -78.5000 129 -78.1267 130 -78.2369 131 -78.3492 132 -77.8578 133 -78.7946 134 -78.4346 135 -78.8837 136 -78.7347 137 -79.0757 138 -79.1284 139 -78.6656 140 -78.6502 141 -42.6023 142 -42.1482 143 -41.8703 144 -42.1997 145 -41.8572 146 -42.0736 147 -41.3757 148 -41.5852 149 -42.3793 150 -42.3544 151 -41.7325 152 -41.8704 153 -41.8454 154 -41.9992 155 -41.7808 156 -41.2625 157 -42.6023 158 -42.0323 159 -42.4066 160 -42.1482 161 -42.0482 162 -42.4263 163 -41.5774 164 -42.1067 165 -42.8579 166 -42.1067 167 -42.0649 168 -41.8492 169 -41.6303 170 -42.2669 171 -41.8703 172 -42.5679 173 -42.1997 174 -42.2153 175 -41.4687 176 -43.0462 177 -42.1051 178 -40.9272 179 -41.8572 180 -42.0736 181 -41.3757 182 -41.8078 183 -41.5852 184 -42.3793 185 -42.3544 186 -42.3047 187 -41.7325 188 -41.8704 189 -41.8454 190 -42.4038 191 -41.9992 192 -41.7808 193 -41.2625 194 -42.4940 195 -42.0323 196 -42.4066 197 -42.5968 198 -42.0482 199 -42.4263 200 -42.7410 201 -41.5774 202 -42.1067 203 -42.8579 204 -42.1749 205 -42.1067 206 -42.0649 207 -41.8492 208 -41.9557 209 -41.6303 210 -42.1949 211 -42.2669 212 -42.2450 213 -42.5679 214 -42.2153 215 -41.4687 216 -43.0462 217 -42.1051 218 -40.9272 219 -41.8078 220 -42.3047 221 -42.4038 222 -42.4940 223 -42.5968 224 -42.7410 225 -42.1749 226 -41.9557 227 -42.1949 228 -42.2450 229 -39.1681 230 -38.5418 231 -38.7430 232 -38.6739 233 -38.7715 234 -39.1681 235 -39.0269 236 -38.5418 237 -38.7669 238 -38.7430 239 -38.6739 240 -38.7715 241 -38.7667 242 -39.0269 243 -38.7669 244 -38.7667 245 -96.5183 246 -96.3381 247 -96.9413 248 -96.6624 249 -96.7161 250 -96.5183 251 -97.3742 252 -96.3381 253 -97.2460 254 -96.9413 255 -96.6624 256 -96.7161 257 -96.0905 258 -97.3742 259 -97.2460 260 -96.0905 E-fermi : -3.3497 XC(G=0): -4.2009 alpha+bet : -3.4415 Fermi energy: -3.3497140885 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8738 2.00000 2 -31.8738 2.00000 3 -31.7462 2.00000 4 -31.7462 2.00000 5 -31.5051 2.00000 6 -31.5051 2.00000 7 -31.5001 2.00000 8 -31.5001 2.00000 9 -31.4942 2.00000 10 -31.4942 2.00000 11 -31.4707 2.00000 12 -31.4707 2.00000 13 -31.3938 2.00000 14 -31.3938 2.00000 15 -31.2626 2.00000 16 -31.2626 2.00000 17 -27.2503 2.00000 18 -27.2503 2.00000 19 -27.1917 2.00000 20 -27.1917 2.00000 21 -27.1512 2.00000 22 -27.1512 2.00000 23 -27.0462 2.00000 24 -27.0462 2.00000 25 -26.9353 2.00000 26 -26.9353 2.00000 27 -26.8516 2.00000 28 -26.8516 2.00000 29 -26.5159 2.00000 30 -26.5159 2.00000 31 -26.3763 2.00000 32 -26.3763 2.00000 33 -23.8166 2.00000 34 -23.8166 2.00000 35 -23.8077 2.00000 36 -23.8076 2.00000 37 -23.7879 2.00000 38 -23.7878 2.00000 39 -23.6589 2.00000 40 -23.6588 2.00000 41 -23.6304 2.00000 42 -23.6302 2.00000 43 -23.5529 2.00000 44 -23.5520 2.00000 45 -23.5007 2.00000 46 -23.5005 2.00000 47 -23.4608 2.00000 48 -23.4605 2.00000 49 -23.4200 2.00000 50 -23.4163 2.00000 51 -23.4141 2.00000 52 -23.4113 2.00000 53 -23.3736 2.00000 54 -23.3734 2.00000 55 -23.3124 2.00000 56 -23.3123 2.00000 57 -23.2891 2.00000 58 -23.2888 2.00000 59 -23.2111 2.00000 60 -23.2108 2.00000 61 -23.1928 2.00000 62 -23.1923 2.00000 63 -23.1887 2.00000 64 -23.1877 2.00000 65 -23.1372 2.00000 66 -23.1360 2.00000 67 -23.1188 2.00000 68 -23.1178 2.00000 69 -23.0964 2.00000 70 -23.0958 2.00000 71 -23.0266 2.00000 72 -23.0266 2.00000 73 -23.0096 2.00000 74 -23.0091 2.00000 75 -22.9798 2.00000 76 -22.9797 2.00000 77 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7.48894 10.69906 13.36496 -0.000025 0.000122 -0.006562 -0.96026 15.19301 11.25978 0.011229 -0.009802 -0.000139 7.11552 0.26900 10.61433 0.006158 -0.005578 0.002362 5.97107 10.88186 13.56698 0.005708 -0.000122 0.002478 -0.12411 14.46115 12.42803 -0.011183 0.003036 -0.005883 1.05705 8.48987 11.79354 -0.008018 -0.003244 -0.002236 6.72618 17.00010 13.82029 -0.003053 -0.003208 0.002504 0.61929 1.16437 21.19020 0.001264 -0.016887 -0.001487 1.20286 8.33131 13.34145 0.002445 -0.002784 -0.002354 6.33616 16.92335 12.29827 0.003383 0.007419 0.007103 0.95719 2.56510 20.59504 0.006624 0.017203 -0.008640 2.14383 8.20568 8.97763 -0.001689 0.001705 -0.001476 2.69141 7.16941 7.92121 -0.002364 0.002120 0.003322 0.60030 24.34056 11.61542 0.001584 -0.000709 -0.007542 5.78468 14.24546 13.78221 -0.004207 -0.004884 0.001260 0.29403 24.42303 13.14462 -0.004558 0.003998 0.001712 6.29338 12.75586 13.74377 0.008161 0.009673 -0.006882 5.07528 19.18071 18.43009 0.001667 -0.001920 -0.002390 -0.08077 21.49033 19.93892 -0.002150 -0.009442 0.002271 4.81816 20.75437 18.45677 0.003919 0.006319 0.000643 0.25827 19.86777 19.89240 0.005259 -0.001184 -0.003174 5.91741 19.81998 11.23075 -0.008499 -0.004579 -0.000736 1.85625 5.47000 14.07841 -0.000408 0.010911 0.001279 6.08163 13.18964 20.52861 0.000317 0.013023 0.009604 0.62766 14.95440 17.76262 -0.005198 0.001305 -0.010968 6.62235 21.10020 11.83881 0.002842 -0.000611 0.003920 1.08465 4.16742 13.62017 -0.005739 -0.003697 0.002780 6.56750 14.68989 20.95609 -0.007739 -0.015798 -0.003184 -0.17710 14.31429 16.53849 -0.000260 0.004435 -0.003896 1.54542 20.48518 16.66908 -0.005235 -0.008578 -0.007005 6.07008 4.91830 8.77941 -0.008009 0.019353 0.005476 1.51627 18.23915 19.70932 -0.001984 0.007400 -0.000916 4.74613 10.31498 18.19174 -0.023381 -0.003217 -0.027388 0.63186 21.02174 17.85097 0.018045 -0.008240 -0.003464 7.48703 4.57486 8.24786 -0.013512 -0.003570 0.006546 0.33655 18.05324 20.68111 -0.005321 0.004214 -0.001444 6.23175 9.95149 18.49056 -0.012004 0.001768 0.003911 6.43438 23.43201 13.36496 -0.000025 0.000122 -0.006562 0.09429 2.46006 11.25978 0.011229 -0.009802 -0.000139 -0.47721 11.58132 15.36230 0.005319 0.002678 0.006968 4.91651 23.61482 13.56698 0.005708 -0.000122 0.002478 0.93045 1.72820 12.42803 -0.011183 0.003036 -0.005883 0.67130 12.60425 15.04118 0.002303 0.003137 -0.001443 0.00249 21.22283 11.79354 -0.008018 -0.003244 -0.002236 7.78074 4.26715 13.82029 -0.003053 -0.003208 0.002504 -0.43527 13.89732 21.19020 0.001264 -0.016887 -0.001487 6.58423 14.57988 16.78480 0.008473 0.011008 0.005839 0.14830 21.06426 13.34145 0.002445 -0.002784 -0.002354 7.39071 4.19040 12.29827 0.003383 0.007419 0.007103 -0.09737 15.29806 20.59504 0.006624 0.017203 -0.008640 6.22125 13.06739 17.02135 0.001047 -0.012625 0.003856 1.08927 20.93863 8.97763 -0.001689 0.001705 -0.001476 5.06224 17.47935 16.89172 -0.010523 0.005733 0.002663 1.63685 19.90236 7.92121 -0.002364 0.002120 0.003322 3.62419 17.99062 17.29841 0.005204 -0.009242 -0.012653 6.83924 1.51251 13.78221 -0.004207 -0.004884 0.001260 7.34794 0.02291 13.74377 0.008161 0.009673 -0.006882 6.12983 6.44776 18.43009 0.001667 -0.001920 -0.002390 0.97379 8.75737 19.93892 -0.002150 -0.009442 0.002271 5.87272 8.02142 18.45677 0.003919 0.006319 0.000643 1.31283 7.13481 19.89240 0.005259 -0.001184 -0.003174 1.68222 2.22144 17.76262 -0.005198 0.001305 -0.010968 0.87746 1.58133 16.53849 -0.000260 0.004435 -0.003896 3.69157 23.04794 18.19174 -0.023381 -0.003217 -0.027388 5.17719 22.68445 18.49056 -0.012004 0.001768 0.003911 -1.53176 24.31427 15.36230 0.005319 0.002678 0.006968 -0.38326 25.33720 15.04118 0.002303 0.003137 -0.001443 7.63878 1.84693 16.78480 0.008473 0.011008 0.005839 7.27581 0.33444 17.02135 0.001047 -0.012625 0.003856 6.11680 4.74640 16.89172 -0.010523 0.005733 0.002663 4.67875 5.25766 17.29841 0.005204 -0.009242 -0.012653 8.85684 7.92564 9.17903 0.002683 -0.000655 0.000843 4.73058 9.92372 10.29697 0.004596 0.000796 0.008703 5.80384 6.64950 14.11179 0.000504 0.000577 0.006617 1.90445 19.01384 11.17250 0.000367 0.002604 -0.003619 5.76931 2.54584 18.93242 0.002968 0.003334 0.001412 7.80228 20.65860 9.17903 0.002683 -0.000655 0.000843 -0.79534 17.42781 16.66167 -0.000348 0.000650 0.002183 3.67602 22.65667 10.29697 0.004596 0.000796 0.008703 2.79990 15.68531 15.34274 0.006222 -0.002848 0.002014 4.74928 19.38245 14.11179 0.000504 0.000577 0.006617 2.95900 6.28089 11.17250 0.000367 0.002604 -0.003619 4.71475 15.27879 18.93242 0.002968 0.003334 0.001412 1.84470 12.68575 18.99464 -0.004889 0.001417 0.001569 0.25922 4.69485 16.66167 -0.000348 0.000650 0.002183 3.85446 2.95235 15.34274 0.006222 -0.002848 0.002014 0.79014 25.41871 18.99464 -0.004889 0.001417 0.001569 1.62469 9.72398 10.33421 0.004940 0.004055 0.002027 7.71110 10.27592 11.24279 0.000883 -0.005405 -0.001170 3.06278 5.99934 15.65543 0.008575 -0.004024 -0.006959 4.66266 19.66696 9.60337 0.003521 -0.005894 0.005085 2.85836 3.60580 18.39480 -0.003929 0.006656 -0.004299 0.57013 22.45694 10.33421 0.004940 0.004055 0.002027 5.97077 16.15722 15.52405 0.000926 0.002207 0.004121 6.65654 23.00888 11.24279 0.000883 -0.005405 -0.001170 -0.15257 14.90619 14.52250 0.003048 0.006829 -0.003152 2.00823 18.73229 15.65543 0.008575 -0.004024 -0.006959 5.71722 6.93401 9.60337 0.003521 -0.005894 0.005085 1.80380 16.33875 18.39480 -0.003929 0.006656 -0.004299 4.57481 12.04770 20.02089 0.002074 -0.002279 -0.001514 7.02533 3.42427 15.52405 0.000926 0.002207 0.004121 0.90199 2.17323 14.52250 0.003048 0.006829 -0.003152 3.52025 24.78066 20.02089 0.002074 -0.002279 -0.001514 ----------------------------------------------------------------------------------- total drift: -0.029002 -0.092941 0.030347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8376136977 eV energy without entropy= -1371.8376136977 energy(sigma->0) = -1371.83761370 d Force = 0.5140112E-03[ 0.323E-03, 0.705E-03] d Energy = 0.5748393E-03-0.608E-04 d Force = 0.1294284E+02[ 0.129E+02, 0.129E+02] d Ewald = 0.1294284E+02 0.443E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000575 1 .order -0.000514 -0.000705 -0.000323 (g-gl).g = 0.329E-02 g.g = 0.300E-02 gl.gl = 0.562E-02 g(Force) = 0.300E-02 g(Stress)= 0.000E+00 ortho =-0.305E-03 gamma = 0.58617 trial = 0.24979 opt step = 0.34123 (harmonic = 0.46036) maximal distance =0.00173173 next E = -1371.837676 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) :-0.1766210E-03 (-0.3786249E-02) number of electron 1119.9999944 magnetization augmentation part 70.0663032 magnetization free energy = -0.135112133835E+04 energy without entropy= -0.135112133835E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.8022175E-04 (-0.9083745E-04) number of electron 1119.9999944 magnetization augmentation part 70.0662774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9416 0.9416 free energy = -0.135112141857E+04 energy without entropy= -0.135112141857E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.3248817E-05 (-0.1912834E-05) number of electron 1119.9999944 magnetization augmentation part 70.0662774 magnetization free energy = -0.135112141532E+04 energy without entropy= -0.135112141532E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3563 2 -42.7124 3 -43.3563 4 -42.7196 5 -42.8652 6 -43.0076 7 -42.6935 8 -42.7124 9 -42.6163 10 -42.7196 11 -42.8652 12 -42.9582 13 -43.0076 14 -42.6935 15 -42.6163 16 -42.9582 17 -98.0413 18 -98.7590 19 -98.7009 20 -98.1542 21 -98.0413 22 -98.5067 23 -98.7725 24 -98.7590 25 -98.7009 26 -98.1542 27 -98.8639 28 -98.5067 29 -98.7725 30 -98.5179 31 -98.8639 32 -98.5179 33 -77.6526 34 -77.8486 35 -77.8676 36 -77.1863 37 -78.8391 38 -77.6526 39 -78.0663 40 -78.4422 41 -78.2520 42 -78.4377 43 -77.6814 44 -78.2815 45 -78.3465 46 -77.4812 47 -78.3699 48 -78.0106 49 -77.9891 50 -77.8486 51 -78.2519 52 -78.3489 53 -77.8676 54 -78.1666 55 -78.5307 56 -78.3042 57 -78.2855 58 -77.8251 59 -77.1863 60 -77.8257 61 -78.0877 62 -78.5463 63 -78.5762 64 -78.8433 65 -78.5891 66 -78.4035 67 -78.4322 68 -78.1879 69 -78.8391 70 -78.7806 71 -79.1915 72 -78.5518 73 -78.6495 74 -78.9046 75 -78.1488 76 -78.0663 77 -78.4422 78 -78.1149 79 -78.2520 80 -78.4377 81 -77.6814 82 -78.4489 83 -78.2815 84 -78.3465 85 -77.4812 86 -78.3767 87 -78.3699 88 -78.0106 89 -77.9891 90 -78.4992 91 -78.2519 92 -78.3489 93 -78.1254 94 -78.1666 95 -78.5307 96 -78.2395 97 -78.3042 98 -78.2855 99 -77.8251 100 -78.3494 101 -77.8257 102 -78.0877 103 -77.8587 104 -78.5463 105 -78.7949 106 -78.4342 107 -78.8833 108 -78.5762 109 -78.8433 110 -78.5891 111 -78.7349 112 -78.4035 113 -78.4322 114 -78.1879 115 -79.0785 116 -78.7806 117 -79.1915 118 -79.1284 119 -78.5518 120 -78.6495 121 -78.9046 122 -78.6655 123 -78.1488 124 -78.6501 125 -78.1149 126 -78.4489 127 -78.3767 128 -78.4992 129 -78.1254 130 -78.2395 131 -78.3494 132 -77.8587 133 -78.7949 134 -78.4342 135 -78.8833 136 -78.7349 137 -79.0785 138 -79.1284 139 -78.6655 140 -78.6501 141 -42.6020 142 -42.1488 143 -41.8690 144 -42.1989 145 -41.8578 146 -42.0737 147 -41.3760 148 -41.5843 149 -42.3782 150 -42.3551 151 -41.7330 152 -41.8688 153 -41.8453 154 -41.9995 155 -41.7804 156 -41.2620 157 -42.6020 158 -42.0323 159 -42.4075 160 -42.1488 161 -42.0481 162 -42.4255 163 -41.5777 164 -42.1059 165 -42.8577 166 -42.1062 167 -42.0653 168 -41.8493 169 -41.6301 170 -42.2662 171 -41.8690 172 -42.5681 173 -42.1989 174 -42.2160 175 -41.4685 176 -43.0457 177 -42.1047 178 -40.9255 179 -41.8578 180 -42.0737 181 -41.3760 182 -41.8090 183 -41.5843 184 -42.3782 185 -42.3551 186 -42.3051 187 -41.7330 188 -41.8688 189 -41.8453 190 -42.4059 191 -41.9995 192 -41.7804 193 -41.2620 194 -42.4956 195 -42.0323 196 -42.4075 197 -42.5972 198 -42.0481 199 -42.4255 200 -42.7419 201 -41.5777 202 -42.1059 203 -42.8577 204 -42.1754 205 -42.1062 206 -42.0653 207 -41.8493 208 -41.9556 209 -41.6301 210 -42.1960 211 -42.2662 212 -42.2441 213 -42.5681 214 -42.2160 215 -41.4685 216 -43.0457 217 -42.1047 218 -40.9255 219 -41.8090 220 -42.3051 221 -42.4059 222 -42.4956 223 -42.5972 224 -42.7419 225 -42.1754 226 -41.9556 227 -42.1960 228 -42.2441 229 -39.1676 230 -38.5414 231 -38.7430 232 -38.6734 233 -38.7717 234 -39.1676 235 -39.0269 236 -38.5414 237 -38.7670 238 -38.7430 239 -38.6734 240 -38.7717 241 -38.7671 242 -39.0269 243 -38.7670 244 -38.7671 245 -96.5179 246 -96.3379 247 -96.9412 248 -96.6619 249 -96.7167 250 -96.5179 251 -97.3740 252 -96.3379 253 -97.2454 254 -96.9412 255 -96.6619 256 -96.7167 257 -96.0905 258 -97.3740 259 -97.2454 260 -96.0905 E-fermi : -3.3495 XC(G=0): -4.1996 alpha+bet : -3.4415 Fermi energy: -3.3495468846 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8733 2.00000 2 -31.8733 2.00000 3 -31.7462 2.00000 4 -31.7462 2.00000 5 -31.5053 2.00000 6 -31.5053 2.00000 7 -31.5003 2.00000 8 -31.5003 2.00000 9 -31.4944 2.00000 10 -31.4944 2.00000 11 -31.4707 2.00000 12 -31.4707 2.00000 13 -31.3934 2.00000 14 -31.3934 2.00000 15 -31.2622 2.00000 16 -31.2622 2.00000 17 -27.2505 2.00000 18 -27.2505 2.00000 19 -27.1910 2.00000 20 -27.1910 2.00000 21 -27.1514 2.00000 22 -27.1514 2.00000 23 -27.0452 2.00000 24 -27.0452 2.00000 25 -26.9355 2.00000 26 -26.9355 2.00000 27 -26.8515 2.00000 28 -26.8515 2.00000 29 -26.5166 2.00000 30 -26.5166 2.00000 31 -26.3763 2.00000 32 -26.3763 2.00000 33 -23.8171 2.00000 34 -23.8170 2.00000 35 -23.8082 2.00000 36 -23.8081 2.00000 37 -23.7895 2.00000 38 -23.7893 2.00000 39 -23.6590 2.00000 40 -23.6590 2.00000 41 -23.6307 2.00000 42 -23.6304 2.00000 43 -23.5522 2.00000 44 -23.5513 2.00000 45 -23.5004 2.00000 46 -23.5002 2.00000 47 -23.4607 2.00000 48 -23.4605 2.00000 49 -23.4201 2.00000 50 -23.4163 2.00000 51 -23.4143 2.00000 52 -23.4115 2.00000 53 -23.3732 2.00000 54 -23.3730 2.00000 55 -23.3127 2.00000 56 -23.3126 2.00000 57 -23.2893 2.00000 58 -23.2890 2.00000 59 -23.2106 2.00000 60 -23.2103 2.00000 61 -23.1920 2.00000 62 -23.1915 2.00000 63 -23.1879 2.00000 64 -23.1869 2.00000 65 -23.1376 2.00000 66 -23.1364 2.00000 67 -23.1186 2.00000 68 -23.1176 2.00000 69 -23.0963 2.00000 70 -23.0957 2.00000 71 -23.0269 2.00000 72 -23.0268 2.00000 73 -23.0097 2.00000 74 -23.0093 2.00000 75 -22.9788 2.00000 76 -22.9787 2.00000 77 -22.9746 2.00000 78 -22.9743 2.00000 79 -22.9716 2.00000 80 -22.9713 2.00000 81 -22.9620 2.00000 82 -22.9618 2.00000 83 -22.9164 2.00000 84 -22.9159 2.00000 85 -22.9084 2.00000 86 -22.9080 2.00000 87 -22.8964 2.00000 88 -22.8958 2.00000 89 -22.8844 2.00000 90 -22.8843 2.00000 91 -22.8622 2.00000 92 -22.8619 2.00000 93 -22.8114 2.00000 94 -22.8114 2.00000 95 -22.7881 2.00000 96 -22.7881 2.00000 97 -22.7605 2.00000 98 -22.7600 2.00000 99 -22.7339 2.00000 100 -22.7325 2.00000 101 -22.7323 2.00000 102 -22.7322 2.00000 103 -22.7161 2.00000 104 -22.7150 2.00000 105 -22.6795 2.00000 106 -22.6794 2.00000 107 -22.6361 2.00000 108 -22.6360 2.00000 109 -22.6319 2.00000 110 -22.6319 2.00000 111 -22.5580 2.00000 112 -22.5580 2.00000 113 -22.4404 2.00000 114 -22.4404 2.00000 115 -22.2955 2.00000 116 -22.2955 2.00000 117 -22.2187 2.00000 118 -22.2187 2.00000 119 -22.2159 2.00000 120 -22.2159 2.00000 121 -22.1763 2.00000 122 -22.1762 2.00000 123 -22.0988 2.00000 124 -22.0988 2.00000 125 -17.0044 2.00000 126 -17.0044 2.00000 127 -16.8407 2.00000 128 -16.8406 2.00000 129 -16.5993 2.00000 130 -16.5992 2.00000 131 -16.3657 2.00000 132 -16.3657 2.00000 133 -16.2476 2.00000 134 -16.2475 2.00000 135 -16.1800 2.00000 136 -16.1799 2.00000 137 -15.9399 2.00000 138 -15.9399 2.00000 139 -15.7458 2.00000 140 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-.537E-01 0.170E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.33961 15.13003 10.28275 0.008223 -0.009439 -0.009296 -0.39068 6.25851 12.67960 0.001824 0.005475 0.000026 2.39417 2.39707 10.28275 0.008223 -0.009439 -0.009296 1.53423 10.09136 15.98461 -0.004888 -0.005668 -0.005170 5.86421 15.37272 9.77031 0.001866 -0.015883 0.007654 8.43757 7.56347 18.82825 -0.005502 -0.001389 0.004909 3.73523 12.77241 12.81130 0.000215 0.002039 0.004955 -1.44524 18.99147 12.67960 0.001824 0.005475 0.000026 8.09468 13.97474 18.89228 0.001405 -0.012463 0.002341 0.47967 22.82432 15.98461 -0.004888 -0.005668 -0.005170 6.91877 2.63977 9.77031 0.001866 -0.015883 0.007654 6.22757 10.21783 15.92708 -0.001492 -0.007401 -0.015804 7.38301 20.29642 18.82825 -0.005502 -0.001389 0.004909 4.78978 0.03946 12.81130 0.000215 0.002039 0.004955 9.14923 1.24178 18.89228 0.001405 -0.012463 0.002341 5.17301 22.95078 15.92708 -0.001492 -0.007401 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11.79344 -0.008109 -0.002275 -0.003186 7.78075 4.26718 13.82030 -0.002899 -0.002724 0.001400 -0.43543 13.89712 21.19022 0.002334 -0.016132 -0.003666 6.58425 14.58004 16.78484 0.008123 0.011524 0.004841 0.14801 21.06440 13.34141 0.001932 -0.003013 -0.003030 7.39060 4.19055 12.29834 0.001683 0.005875 0.005052 -0.09742 15.29790 20.59523 0.006607 0.016481 -0.009141 6.22135 13.06746 17.02127 0.001587 -0.011446 0.003897 1.08914 20.93864 8.97742 -0.001939 0.001803 -0.001385 5.06212 17.47943 16.89174 -0.008609 0.004310 -0.000338 1.63654 19.90229 7.92100 -0.003094 0.002104 0.003903 3.62407 17.99078 17.29840 0.008662 -0.009931 -0.011634 6.83923 1.51279 13.78183 -0.004348 -0.005097 0.001480 7.34787 0.02315 13.74382 0.009587 0.008292 -0.005858 6.12988 6.44779 18.43009 0.002027 -0.001727 -0.002570 0.97404 8.75721 19.93922 -0.003153 -0.011158 0.001052 5.87295 8.02150 18.45651 0.004925 0.005252 0.001147 1.31292 7.13446 19.89261 0.002956 0.001300 -0.004818 1.68232 2.22129 17.76267 -0.004207 0.003175 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0.000172 0.000062 0.006337 2.95895 6.28107 11.17245 0.000115 0.002382 -0.003507 4.71486 15.27879 18.93248 0.002775 0.003302 0.001481 1.84483 12.68581 18.99469 -0.005042 0.001165 0.001455 0.25930 4.69475 16.66181 -0.000277 0.000397 0.002288 3.85439 2.95237 15.34289 0.006174 -0.002931 0.001961 0.79027 25.41877 18.99469 -0.005042 0.001165 0.001455 1.62470 9.72407 10.33410 0.004554 0.004482 0.001825 7.71110 10.27593 11.24272 0.000974 -0.005656 -0.001578 3.06270 5.99937 15.65555 0.008610 -0.003936 -0.006541 4.66253 19.66705 9.60308 0.003269 -0.006005 0.004854 2.85845 3.60558 18.39484 -0.003453 0.006936 -0.003767 0.57014 22.45703 10.33410 0.004554 0.004482 0.001825 5.97075 16.15740 15.52404 0.000819 0.002298 0.004185 6.65654 23.00889 11.24272 0.000974 -0.005656 -0.001578 -0.15247 14.90622 14.52233 0.003015 0.006683 -0.003360 2.00814 18.73232 15.65555 0.008610 -0.003936 -0.006541 5.71709 6.93410 9.60308 0.003269 -0.006005 0.004854 1.80389 16.33854 18.39484 -0.003453 0.006936 -0.003767 4.57491 12.04774 20.02110 0.002125 -0.002370 -0.001282 7.02531 3.42445 15.52404 0.000819 0.002298 0.004185 0.90208 2.17326 14.52233 0.003015 0.006683 -0.003360 3.52035 24.78069 20.02110 0.002125 -0.002370 -0.001282 ----------------------------------------------------------------------------------- total drift: 0.000149 -0.075451 0.025195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8377649316 eV energy without entropy= -1371.8377649316 energy(sigma->0) = -1371.83776493 d Force = 0.1245176E-03[ 0.131E-03, 0.118E-03] d Energy = 0.1512338E-03-0.267E-04 d Force = 0.4739960E+01[ 0.474E+01, 0.474E+01] d Ewald = 0.4739959E+01 0.308E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1202889E-03 (-0.1490792E-01) number of electron 1119.9999944 magnetization augmentation part 70.0665217 magnetization free energy = -0.135112153886E+04 energy without entropy= -0.135112153886E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3017256E-03 (-0.3379546E-03) number of electron 1119.9999944 magnetization augmentation part 70.0664750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9405 0.9405 free energy = -0.135112184058E+04 energy without entropy= -0.135112184058E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1093910E-04 (-0.8215968E-05) number of electron 1119.9999944 magnetization augmentation part 70.0665165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3074 1.1035 1.5113 free energy = -0.135112182964E+04 energy without entropy= -0.135112182964E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1390275E-05 (-0.4526102E-05) number of electron 1119.9999944 magnetization augmentation part 70.0665165 magnetization free energy = -0.135112182825E+04 energy without entropy= -0.135112182825E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3545 2 -42.7118 3 -43.3545 4 -42.7197 5 -42.8636 6 -43.0086 7 -42.6926 8 -42.7118 9 -42.6165 10 -42.7197 11 -42.8636 12 -42.9588 13 -43.0086 14 -42.6926 15 -42.6165 16 -42.9588 17 -98.0408 18 -98.7580 19 -98.6999 20 -98.1549 21 -98.0408 22 -98.5061 23 -98.7714 24 -98.7580 25 -98.6999 26 -98.1549 27 -98.8639 28 -98.5061 29 -98.7714 30 -98.5189 31 -98.8639 32 -98.5189 33 -77.6501 34 -77.8474 35 -77.8665 36 -77.1891 37 -78.8387 38 -77.6501 39 -78.0652 40 -78.4409 41 -78.2489 42 -78.4364 43 -77.6819 44 -78.2826 45 -78.3446 46 -77.4831 47 -78.3697 48 -78.0101 49 -77.9901 50 -77.8474 51 -78.2510 52 -78.3481 53 -77.8665 54 -78.1678 55 -78.5295 56 -78.3041 57 -78.2841 58 -77.8254 59 -77.1891 60 -77.8251 61 -78.0865 62 -78.5454 63 -78.5763 64 -78.8422 65 -78.5895 66 -78.4042 67 -78.4304 68 -78.1894 69 -78.8387 70 -78.7804 71 -79.1897 72 -78.5519 73 -78.6488 74 -78.9051 75 -78.1478 76 -78.0652 77 -78.4409 78 -78.1149 79 -78.2489 80 -78.4364 81 -77.6819 82 -78.4497 83 -78.2826 84 -78.3446 85 -77.4831 86 -78.3755 87 -78.3697 88 -78.0101 89 -77.9901 90 -78.5000 91 -78.2510 92 -78.3481 93 -78.1259 94 -78.1678 95 -78.5295 96 -78.2403 97 -78.3041 98 -78.2841 99 -77.8254 100 -78.3490 101 -77.8251 102 -78.0865 103 -77.8604 104 -78.5454 105 -78.7947 106 -78.4345 107 -78.8841 108 -78.5763 109 -78.8422 110 -78.5895 111 -78.7355 112 -78.4042 113 -78.4304 114 -78.1894 115 -79.0809 116 -78.7804 117 -79.1897 118 -79.1284 119 -78.5519 120 -78.6488 121 -78.9051 122 -78.6658 123 -78.1478 124 -78.6502 125 -78.1149 126 -78.4497 127 -78.3755 128 -78.5000 129 -78.1259 130 -78.2403 131 -78.3490 132 -77.8604 133 -78.7947 134 -78.4345 135 -78.8841 136 -78.7355 137 -79.0809 138 -79.1284 139 -78.6658 140 -78.6502 141 -42.6024 142 -42.1487 143 -41.8668 144 -42.1969 145 -41.8588 146 -42.0737 147 -41.3764 148 -41.5831 149 -42.3765 150 -42.3565 151 -41.7341 152 -41.8661 153 -41.8450 154 -41.9994 155 -41.7791 156 -41.2608 157 -42.6024 158 -42.0320 159 -42.4093 160 -42.1487 161 -42.0483 162 -42.4241 163 -41.5781 164 -42.1045 165 -42.8569 166 -42.1059 167 -42.0659 168 -41.8497 169 -41.6297 170 -42.2652 171 -41.8668 172 -42.5683 173 -42.1969 174 -42.2176 175 -41.4685 176 -43.0449 177 -42.1041 178 -40.9223 179 -41.8588 180 -42.0737 181 -41.3764 182 -41.8112 183 -41.5831 184 -42.3765 185 -42.3565 186 -42.3060 187 -41.7341 188 -41.8661 189 -41.8450 190 -42.4100 191 -41.9994 192 -41.7791 193 -41.2608 194 -42.4997 195 -42.0320 196 -42.4093 197 -42.5984 198 -42.0483 199 -42.4241 200 -42.7434 201 -41.5781 202 -42.1045 203 -42.8569 204 -42.1761 205 -42.1059 206 -42.0659 207 -41.8497 208 -41.9559 209 -41.6297 210 -42.1980 211 -42.2652 212 -42.2421 213 -42.5683 214 -42.2176 215 -41.4685 216 -43.0449 217 -42.1041 218 -40.9223 219 -41.8112 220 -42.3060 221 -42.4100 222 -42.4997 223 -42.5984 224 -42.7434 225 -42.1761 226 -41.9559 227 -42.1980 228 -42.2421 229 -39.1667 230 -38.5409 231 -38.7430 232 -38.6726 233 -38.7721 234 -39.1667 235 -39.0269 236 -38.5409 237 -38.7670 238 -38.7430 239 -38.6726 240 -38.7721 241 -38.7678 242 -39.0269 243 -38.7670 244 -38.7678 245 -96.5171 246 -96.3376 247 -96.9413 248 -96.6607 249 -96.7176 250 -96.5171 251 -97.3737 252 -96.3377 253 -97.2444 254 -96.9413 255 -96.6607 256 -96.7176 257 -96.0904 258 -97.3737 259 -97.2444 260 -96.0904 E-fermi : -3.3493 XC(G=0): -4.1982 alpha+bet : -3.4415 Fermi energy: -3.3492875897 k-point 1 : 0.0000 0.0000 0.0000 band 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0.007697 0.012801 0.002648 0.14744 21.06467 13.34131 0.001033 -0.003722 -0.004654 7.39037 4.19086 12.29848 -0.001343 0.002898 0.000800 -0.09752 15.29760 20.59559 0.006909 0.015194 -0.010220 6.22155 13.06759 17.02112 0.002882 -0.008938 0.003996 1.08887 20.93866 8.97699 -0.001744 0.002500 -0.001136 5.06188 17.47960 16.89178 -0.004485 0.001665 -0.006313 1.63594 19.90214 7.92058 -0.003793 0.002234 0.004734 3.62383 17.99112 17.29837 0.015944 -0.011104 -0.009507 6.83921 1.51335 13.78108 -0.004005 -0.004623 0.002269 7.34773 0.02364 13.74391 0.012609 0.005836 -0.003485 6.12996 6.44785 18.43011 0.003044 -0.000968 -0.002797 0.97454 8.75687 19.93981 -0.005108 -0.015547 -0.001988 5.87341 8.02167 18.45599 0.007098 0.003466 0.002034 1.31309 7.13375 19.89303 -0.001566 0.007053 -0.008556 1.68253 2.22099 17.76275 -0.001736 0.007398 -0.011062 0.87778 1.58128 16.53837 -0.000456 0.005803 -0.006512 3.68955 23.04611 18.18922 -0.025423 -0.002534 -0.027550 5.17537 22.68584 18.49086 -0.011794 0.002498 0.005206 -1.53111 24.31446 15.36259 -0.000984 0.002016 0.008871 -0.38253 25.33702 15.04180 0.004451 0.012089 -0.001622 7.63886 1.84741 16.78491 0.007697 0.012801 0.002648 7.27611 0.33463 17.02112 0.002882 -0.008938 0.003996 6.11643 4.74664 16.89178 -0.004485 0.001665 -0.006313 4.67839 5.25816 17.29837 0.015944 -0.011104 -0.009507 8.85630 7.92532 9.17883 0.003091 -0.000429 0.000926 4.73045 9.92408 10.29684 0.004964 0.000816 0.009211 5.80400 6.64975 14.11231 0.000094 0.000094 0.005343 1.90428 19.01439 11.17235 -0.000102 0.002638 -0.004039 5.76962 2.54582 18.93259 0.002990 0.003252 0.001290 7.80174 20.65828 9.17883 0.003091 -0.000429 0.000926 -0.79509 17.42751 16.66207 -0.000573 0.000322 0.002003 3.67589 22.65704 10.29684 0.004964 0.000816 0.009211 2.79970 15.68535 15.34317 0.006254 -0.002823 0.001510 4.74944 19.38271 14.11231 0.000094 0.000094 0.005343 2.95884 6.28143 11.17235 -0.000102 0.002638 -0.004039 4.71506 15.27877 18.93259 0.002990 0.003252 0.001290 1.84509 12.68593 18.99481 -0.005226 0.000632 0.001262 0.25947 4.69455 16.66207 -0.000573 0.000322 0.002003 3.85426 2.95240 15.34317 0.006254 -0.002823 0.001510 0.79053 25.41889 18.99481 -0.005226 0.000632 0.001262 1.62470 9.72425 10.33388 0.004606 0.004466 0.002007 7.71110 10.27594 11.24258 0.001015 -0.005934 -0.001112 3.06253 5.99943 15.65581 0.008955 -0.003559 -0.005604 4.66228 19.66723 9.60250 0.003432 -0.005844 0.005553 2.85863 3.60515 18.39493 -0.002955 0.008261 -0.002978 0.57014 22.45721 10.33388 0.004606 0.004466 0.002007 5.97072 16.15777 15.52403 0.001376 0.001298 0.004393 6.65654 23.00890 11.24258 0.001015 -0.005934 -0.001112 -0.15228 14.90628 14.52199 0.002755 0.007133 -0.002136 2.00798 18.73238 15.65581 0.008955 -0.003559 -0.005604 5.71684 6.93428 9.60250 0.003432 -0.005844 0.005553 1.80407 16.33810 18.39493 -0.002955 0.008261 -0.002978 4.57511 12.04780 20.02153 0.001568 -0.002840 -0.002174 7.02528 3.42481 15.52403 0.001376 0.001298 0.004393 0.90227 2.17333 14.52199 0.002755 0.007133 -0.002136 3.52055 24.78076 20.02153 0.001568 -0.002840 -0.002174 ----------------------------------------------------------------------------------- total drift: -0.025705 -0.085366 0.033398 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8379687476 eV energy without entropy= -1371.8379687476 energy(sigma->0) = -1371.83796875 d Force = 0.1655914E-03[ 0.694E-04, 0.262E-03] d Energy = 0.2038161E-03-0.382E-04 d Force = 0.9482438E+01[ 0.948E+01, 0.948E+01] d Ewald = 0.9482438E+01 0.596E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3336016E-03 (-0.1004265E-01) number of electron 1119.9999944 magnetization augmentation part 70.0655002 magnetization free energy = -0.135112216324E+04 energy without entropy= -0.135112216324E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2094481E-03 (-0.2458033E-03) number of electron 1119.9999944 magnetization augmentation part 70.0661431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0072 1.0072 free energy = -0.135112237269E+04 energy without entropy= -0.135112237269E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1750150E-04 (-0.6257526E-05) number of electron 1119.9999944 magnetization augmentation part 70.0657981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4560 1.0277 1.8843 free energy = -0.135112235519E+04 energy without entropy= -0.135112235519E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1604290E-05 (-0.4690603E-05) number of electron 1119.9999944 magnetization augmentation part 70.0657981 magnetization free energy = -0.135112235359E+04 energy without entropy= -0.135112235359E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3532 2 -42.7120 3 -43.3532 4 -42.7209 5 -42.8630 6 -43.0083 7 -42.6934 8 -42.7120 9 -42.6152 10 -42.7209 11 -42.8630 12 -42.9579 13 -43.0083 14 -42.6934 15 -42.6152 16 -42.9579 17 -98.0414 18 -98.7580 19 -98.6996 20 -98.1563 21 -98.0414 22 -98.5078 23 -98.7711 24 -98.7580 25 -98.6996 26 -98.1563 27 -98.8634 28 -98.5078 29 -98.7711 30 -98.5192 31 -98.8634 32 -98.5192 33 -77.6513 34 -77.8498 35 -77.8652 36 -77.1887 37 -78.8395 38 -77.6513 39 -78.0653 40 -78.4392 41 -78.2513 42 -78.4326 43 -77.6841 44 -78.2815 45 -78.3464 46 -77.4800 47 -78.3677 48 -78.0084 49 -77.9923 50 -77.8498 51 -78.2510 52 -78.3470 53 -77.8652 54 -78.1680 55 -78.5314 56 -78.3044 57 -78.2854 58 -77.8251 59 -77.1887 60 -77.8284 61 -78.0865 62 -78.5455 63 -78.5770 64 -78.8415 65 -78.5888 66 -78.4054 67 -78.4288 68 -78.1907 69 -78.8395 70 -78.7806 71 -79.1892 72 -78.5527 73 -78.6492 74 -78.9041 75 -78.1483 76 -78.0653 77 -78.4392 78 -78.1158 79 -78.2513 80 -78.4326 81 -77.6841 82 -78.4490 83 -78.2815 84 -78.3464 85 -77.4800 86 -78.3767 87 -78.3677 88 -78.0084 89 -77.9923 90 -78.4975 91 -78.2510 92 -78.3470 93 -78.1284 94 -78.1680 95 -78.5314 96 -78.2382 97 -78.3044 98 -78.2854 99 -77.8251 100 -78.3486 101 -77.8284 102 -78.0865 103 -77.8599 104 -78.5455 105 -78.7956 106 -78.4336 107 -78.8849 108 -78.5770 109 -78.8415 110 -78.5888 111 -78.7348 112 -78.4054 113 -78.4288 114 -78.1907 115 -79.0817 116 -78.7806 117 -79.1892 118 -79.1289 119 -78.5527 120 -78.6492 121 -78.9041 122 -78.6639 123 -78.1483 124 -78.6499 125 -78.1158 126 -78.4490 127 -78.3767 128 -78.4975 129 -78.1284 130 -78.2382 131 -78.3486 132 -77.8599 133 -78.7956 134 -78.4336 135 -78.8849 136 -78.7348 137 -79.0817 138 -79.1289 139 -78.6639 140 -78.6499 141 -42.6020 142 -42.1472 143 -41.8671 144 -42.1987 145 -41.8562 146 -42.0730 147 -41.3745 148 -41.5870 149 -42.3765 150 -42.3564 151 -41.7343 152 -41.8602 153 -41.8490 154 -42.0004 155 -41.7814 156 -41.2625 157 -42.6020 158 -42.0298 159 -42.4094 160 -42.1472 161 -42.0497 162 -42.4276 163 -41.5772 164 -42.1041 165 -42.8593 166 -42.1097 167 -42.0661 168 -41.8472 169 -41.6298 170 -42.2673 171 -41.8671 172 -42.5703 173 -42.1987 174 -42.2179 175 -41.4678 176 -43.0491 177 -42.1030 178 -40.9217 179 -41.8562 180 -42.0730 181 -41.3745 182 -41.8084 183 -41.5870 184 -42.3765 185 -42.3564 186 -42.3024 187 -41.7343 188 -41.8602 189 -41.8490 190 -42.4106 191 -42.0004 192 -41.7814 193 -41.2625 194 -42.5021 195 -42.0298 196 -42.4094 197 -42.5980 198 -42.0497 199 -42.4276 200 -42.7422 201 -41.5772 202 -42.1041 203 -42.8593 204 -42.1748 205 -42.1097 206 -42.0661 207 -41.8472 208 -41.9544 209 -41.6298 210 -42.1958 211 -42.2673 212 -42.2442 213 -42.5703 214 -42.2179 215 -41.4678 216 -43.0491 217 -42.1030 218 -40.9217 219 -41.8084 220 -42.3024 221 -42.4106 222 -42.5021 223 -42.5980 224 -42.7422 225 -42.1748 226 -41.9544 227 -42.1958 228 -42.2442 229 -39.1670 230 -38.5415 231 -38.7437 232 -38.6731 233 -38.7712 234 -39.1670 235 -39.0267 236 -38.5415 237 -38.7671 238 -38.7437 239 -38.6731 240 -38.7712 241 -38.7678 242 -39.0267 243 -38.7671 244 -38.7678 245 -96.5178 246 -96.3381 247 -96.9416 248 -96.6618 249 -96.7181 250 -96.5178 251 -97.3739 252 -96.3381 253 -97.2437 254 -96.9416 255 -96.6618 256 -96.7181 257 -96.0893 258 -97.3739 259 -97.2437 260 -96.0893 E-fermi : -3.3500 XC(G=0): -4.1991 alpha+bet : -3.4415 Fermi energy: -3.3499562260 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8727 2.00000 2 -31.8727 2.00000 3 -31.7461 2.00000 4 -31.7461 2.00000 5 -31.5054 2.00000 6 -31.5054 2.00000 7 -31.5005 2.00000 8 -31.5005 2.00000 9 -31.4944 2.00000 10 -31.4944 2.00000 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61 -23.1894 2.00000 62 -23.1891 2.00000 63 -23.1866 2.00000 64 -23.1858 2.00000 65 -23.1377 2.00000 66 -23.1365 2.00000 67 -23.1192 2.00000 68 -23.1182 2.00000 69 -23.0971 2.00000 70 -23.0965 2.00000 71 -23.0263 2.00000 72 -23.0262 2.00000 73 -23.0090 2.00000 74 -23.0085 2.00000 75 -22.9774 2.00000 76 -22.9772 2.00000 77 -22.9732 2.00000 78 -22.9728 2.00000 79 -22.9718 2.00000 80 -22.9717 2.00000 81 -22.9616 2.00000 82 -22.9614 2.00000 83 -22.9163 2.00000 84 -22.9159 2.00000 85 -22.9075 2.00000 86 -22.9071 2.00000 87 -22.8958 2.00000 88 -22.8951 2.00000 89 -22.8829 2.00000 90 -22.8829 2.00000 91 -22.8624 2.00000 92 -22.8621 2.00000 93 -22.8104 2.00000 94 -22.8104 2.00000 95 -22.7844 2.00000 96 -22.7844 2.00000 97 -22.7614 2.00000 98 -22.7609 2.00000 99 -22.7358 2.00000 100 -22.7345 2.00000 101 -22.7299 2.00000 102 -22.7297 2.00000 103 -22.7161 2.00000 104 -22.7151 2.00000 105 -22.6790 2.00000 106 -22.6789 2.00000 107 -22.6348 2.00000 108 -22.6347 2.00000 109 -22.6326 2.00000 110 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17.02108 0.001344 -0.007748 0.001229 6.11620 4.74678 16.89172 -0.006516 0.004158 0.000298 4.67846 5.25823 17.29821 0.006867 -0.008786 -0.010506 8.85610 7.92517 9.17875 0.003403 -0.000830 0.000848 4.73046 9.92426 10.29691 0.004862 0.000676 0.008654 5.80408 6.64987 14.11262 0.000843 -0.000138 0.005406 1.90421 19.01467 11.17222 -0.000099 0.001855 -0.004206 5.76980 2.54586 18.93268 0.002925 0.003017 0.001383 7.80154 20.65813 9.17875 0.003403 -0.000830 0.000848 -0.79498 17.42737 16.66228 -0.000407 0.000342 0.001432 3.67590 22.65721 10.29691 0.004862 0.000676 0.008654 2.79970 15.68533 15.34339 0.005832 -0.002491 0.001291 4.74952 19.38282 14.11262 0.000843 -0.000138 0.005406 2.95877 6.28172 11.17222 -0.000099 0.001855 -0.004206 4.71524 15.27881 18.93268 0.002925 0.003017 0.001383 1.84519 12.68603 18.99490 -0.005028 0.000965 0.001573 0.25958 4.69442 16.66228 -0.000407 0.000342 0.001432 3.85426 2.95238 15.34339 0.005832 -0.002491 0.001291 0.79063 25.41898 18.99490 -0.005028 0.000965 0.001573 1.62478 9.72444 10.33376 0.004627 0.003413 0.002316 7.71112 10.27586 11.24246 0.000841 -0.004048 -0.000730 3.06255 5.99941 15.65590 0.008425 -0.002937 -0.005250 4.66216 19.66727 9.60219 0.003028 -0.006285 0.006057 2.85871 3.60497 18.39495 -0.003797 0.007367 -0.003261 0.57022 22.45739 10.33376 0.004627 0.003413 0.002316 5.97072 16.15804 15.52408 0.000942 0.001913 0.004151 6.65656 23.00882 11.24246 0.000841 -0.004048 -0.000730 -0.15211 14.90643 14.52173 0.002448 0.006928 0.000143 2.00799 18.73237 15.65590 0.008425 -0.002937 -0.005250 5.71672 6.93432 9.60219 0.003028 -0.006285 0.006057 1.80416 16.33793 18.39495 -0.003797 0.007367 -0.003261 4.57527 12.04781 20.02179 0.001326 -0.002170 -0.001861 7.02528 3.42508 15.52408 0.000942 0.001913 0.004151 0.90244 2.17347 14.52173 0.002448 0.006928 0.000143 3.52071 24.78076 20.02179 0.001326 -0.002170 -0.001861 ----------------------------------------------------------------------------------- total drift: -0.006151 -0.075095 0.015237 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8385943431 eV energy without entropy= -1371.8385943431 energy(sigma->0) = -1371.83859434 d Force = 0.5738750E-03[ 0.388E-03, 0.759E-03] d Energy = 0.6255955E-03-0.517E-04 d Force = 0.7417151E+01[ 0.742E+01, 0.742E+01] d Ewald = 0.7417152E+01-0.129E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000626 1 .order -0.000574 -0.000759 -0.000388 (g-gl).g = 0.122E-02 g.g = 0.234E-02 gl.gl = 0.300E-02 g(Force) = 0.234E-02 g(Stress)= 0.000E+00 ortho = 0.379E-03 gamma = 0.40735 trial = 0.30465 opt step = 0.44767 (harmonic = 0.62338) maximal distance =0.00097941 next E = -1371.838691 (d E = -0.00072) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.7537185E-04 (-0.2231986E-02) number of electron 1119.9999944 magnetization augmentation part 70.0651214 magnetization free energy = -0.135112243056E+04 energy without entropy= -0.135112243056E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4700203E-04 (-0.5621808E-04) number of electron 1119.9999944 magnetization augmentation part 70.0654933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0190 1.0190 free energy = -0.135112247756E+04 energy without entropy= -0.135112247756E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.4329471E-05 (-0.1125135E-05) number of electron 1119.9999944 magnetization augmentation part 70.0654933 magnetization free energy = -0.135112247324E+04 energy without entropy= -0.135112247324E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3529 2 -42.7122 3 -43.3529 4 -42.7215 5 -42.8629 6 -43.0081 7 -42.6939 8 -42.7122 9 -42.6146 10 -42.7215 11 -42.8629 12 -42.9575 13 -43.0081 14 -42.6939 15 -42.6146 16 -42.9575 17 -98.0417 18 -98.7580 19 -98.6993 20 -98.1558 21 -98.0417 22 -98.5080 23 -98.7711 24 -98.7580 25 -98.6993 26 -98.1558 27 -98.8631 28 -98.5080 29 -98.7711 30 -98.5191 31 -98.8631 32 -98.5191 33 -77.6517 34 -77.8505 35 -77.8665 36 -77.1879 37 -78.8399 38 -77.6517 39 -78.0660 40 -78.4378 41 -78.2527 42 -78.4308 43 -77.6858 44 -78.2797 45 -78.3472 46 -77.4785 47 -78.3676 48 -78.0079 49 -77.9932 50 -77.8505 51 -78.2512 52 -78.3463 53 -77.8665 54 -78.1673 55 -78.5319 56 -78.3048 57 -78.2861 58 -77.8243 59 -77.1879 60 -77.8299 61 -78.0876 62 -78.5456 63 -78.5767 64 -78.8415 65 -78.5892 66 -78.4062 67 -78.4281 68 -78.1911 69 -78.8399 70 -78.7810 71 -79.1894 72 -78.5531 73 -78.6494 74 -78.9033 75 -78.1490 76 -78.0660 77 -78.4378 78 -78.1158 79 -78.2527 80 -78.4308 81 -77.6858 82 -78.4484 83 -78.2798 84 -78.3472 85 -77.4785 86 -78.3777 87 -78.3676 88 -78.0079 89 -77.9932 90 -78.4953 91 -78.2512 92 -78.3463 93 -78.1294 94 -78.1673 95 -78.5319 96 -78.2382 97 -78.3048 98 -78.2861 99 -77.8243 100 -78.3490 101 -77.8299 102 -78.0876 103 -77.8594 104 -78.5456 105 -78.7962 106 -78.4330 107 -78.8846 108 -78.5767 109 -78.8415 110 -78.5892 111 -78.7347 112 -78.4062 113 -78.4281 114 -78.1911 115 -79.0825 116 -78.7810 117 -79.1894 118 -79.1289 119 -78.5531 120 -78.6494 121 -78.9033 122 -78.6628 123 -78.1490 124 -78.6501 125 -78.1158 126 -78.4484 127 -78.3777 128 -78.4953 129 -78.1294 130 -78.2382 131 -78.3490 132 -77.8594 133 -78.7962 134 -78.4330 135 -78.8846 136 -78.7347 137 -79.0825 138 -79.1289 139 -78.6628 140 -78.6501 141 -42.6014 142 -42.1468 143 -41.8673 144 -42.1999 145 -41.8550 146 -42.0728 147 -41.3733 148 -41.5891 149 -42.3765 150 -42.3562 151 -41.7343 152 -41.8572 153 -41.8513 154 -42.0009 155 -41.7831 156 -41.2632 157 -42.6014 158 -42.0288 159 -42.4095 160 -42.1468 161 -42.0505 162 -42.4294 163 -41.5769 164 -42.1039 165 -42.8607 166 -42.1117 167 -42.0661 168 -41.8456 169 -41.6299 170 -42.2686 171 -41.8673 172 -42.5715 173 -42.1999 174 -42.2180 175 -41.4674 176 -43.0511 177 -42.1022 178 -40.9210 179 -41.8550 180 -42.0728 181 -41.3733 182 -41.8069 183 -41.5891 184 -42.3765 185 -42.3562 186 -42.3005 187 -41.7343 188 -41.8572 189 -41.8513 190 -42.4104 191 -42.0009 192 -41.7831 193 -41.2632 194 -42.5027 195 -42.0288 196 -42.4095 197 -42.5976 198 -42.0505 199 -42.4294 200 -42.7417 201 -41.5769 202 -42.1039 203 -42.8607 204 -42.1742 205 -42.1117 206 -42.0661 207 -41.8456 208 -41.9536 209 -41.6299 210 -42.1945 211 -42.2686 212 -42.2455 213 -42.5715 214 -42.2180 215 -41.4674 216 -43.0511 217 -42.1022 218 -40.9210 219 -41.8069 220 -42.3005 221 -42.4104 222 -42.5027 223 -42.5976 224 -42.7417 225 -42.1742 226 -41.9536 227 -42.1945 228 -42.2455 229 -39.1673 230 -38.5420 231 -38.7440 232 -38.6736 233 -38.7706 234 -39.1673 235 -39.0266 236 -38.5420 237 -38.7671 238 -38.7440 239 -38.6736 240 -38.7706 241 -38.7677 242 -39.0266 243 -38.7671 244 -38.7677 245 -96.5182 246 -96.3386 247 -96.9418 248 -96.6624 249 -96.7182 250 -96.5182 251 -97.3739 252 -96.3386 253 -97.2433 254 -96.9418 255 -96.6624 256 -96.7182 257 -96.0886 258 -97.3739 259 -97.2433 260 -96.0886 E-fermi : -3.3502 XC(G=0): -4.1991 alpha+bet : -3.4415 Fermi energy: -3.3502244974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8730 2.00000 2 -31.8730 2.00000 3 -31.7459 2.00000 4 -31.7459 2.00000 5 -31.5051 2.00000 6 -31.5051 2.00000 7 -31.5005 2.00000 8 -31.5005 2.00000 9 -31.4941 2.00000 10 -31.4940 2.00000 11 -31.4717 2.00000 12 -31.4717 2.00000 13 -31.3935 2.00000 14 -31.3935 2.00000 15 -31.2628 2.00000 16 -31.2628 2.00000 17 -27.2497 2.00000 18 -27.2497 2.00000 19 -27.1899 2.00000 20 -27.1899 2.00000 21 -27.1515 2.00000 22 -27.1515 2.00000 23 -27.0407 2.00000 24 -27.0407 2.00000 25 -26.9349 2.00000 26 -26.9349 2.00000 27 -26.8498 2.00000 28 -26.8498 2.00000 29 -26.5139 2.00000 30 -26.5139 2.00000 31 -26.3767 2.00000 32 -26.3767 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131 -16.3672 2.00000 132 -16.3672 2.00000 133 -16.2477 2.00000 134 -16.2476 2.00000 135 -16.1800 2.00000 136 -16.1799 2.00000 137 -15.9405 2.00000 138 -15.9405 2.00000 139 -15.7440 2.00000 140 -15.7440 2.00000 141 -15.4328 2.00000 142 -15.4328 2.00000 143 -15.3095 2.00000 144 -15.3095 2.00000 145 -15.2790 2.00000 146 -15.2790 2.00000 147 -15.2767 2.00000 148 -15.2766 2.00000 149 -15.2429 2.00000 150 -15.2429 2.00000 151 -15.2125 2.00000 152 -15.2125 2.00000 153 -15.0935 2.00000 154 -15.0935 2.00000 155 -15.0727 2.00000 156 -15.0726 2.00000 157 -15.0395 2.00000 158 -15.0394 2.00000 159 -15.0330 2.00000 160 -15.0330 2.00000 161 -15.0216 2.00000 162 -15.0215 2.00000 163 -15.0115 2.00000 164 -15.0113 2.00000 165 -15.0030 2.00000 166 -15.0029 2.00000 167 -14.9905 2.00000 168 -14.9904 2.00000 169 -14.9850 2.00000 170 -14.9850 2.00000 171 -14.9521 2.00000 172 -14.9521 2.00000 173 -14.9409 2.00000 174 -14.9408 2.00000 175 -14.9264 2.00000 176 -14.9263 2.00000 177 -14.9073 2.00000 178 -14.9073 2.00000 179 -14.8834 2.00000 180 -14.8834 2.00000 181 -14.8795 2.00000 182 -14.8795 2.00000 183 -14.7952 2.00000 184 -14.7952 2.00000 185 -14.7643 2.00000 186 -14.7643 2.00000 187 -14.6769 2.00000 188 -14.6768 2.00000 189 -13.2161 2.00000 190 -13.2158 2.00000 191 -13.1501 2.00000 192 -13.1491 2.00000 193 -12.9982 2.00000 194 -12.9952 2.00000 195 -12.8539 2.00000 196 -12.8391 2.00000 197 -12.7624 2.00000 198 -12.7394 2.00000 199 -12.5826 2.00000 200 -12.5794 2.00000 201 -12.4551 2.00000 202 -12.4517 2.00000 203 -12.3418 2.00000 204 -12.3351 2.00000 205 -11.8221 2.00000 206 -11.8220 2.00000 207 -11.7904 2.00000 208 -11.7902 2.00000 209 -11.6414 2.00000 210 -11.6401 2.00000 211 -11.5752 2.00000 212 -11.5679 2.00000 213 -11.5239 2.00000 214 -11.5161 2.00000 215 -11.4035 2.00000 216 -11.4030 2.00000 217 -11.3710 2.00000 218 -11.3695 2.00000 219 -11.3613 2.00000 220 -11.3577 2.00000 221 -11.2789 2.00000 222 -11.2777 2.00000 223 -11.2054 2.00000 224 -11.2031 2.00000 225 -11.1829 2.00000 226 -11.1783 2.00000 227 -11.1620 2.00000 228 -11.1610 2.00000 229 -11.1200 2.00000 230 -11.1163 2.00000 231 -11.0543 2.00000 232 -11.0537 2.00000 233 -11.0051 2.00000 234 -11.0049 2.00000 235 -10.9744 2.00000 236 -10.9668 2.00000 237 -10.9547 2.00000 238 -10.9489 2.00000 239 -10.9306 2.00000 240 -10.9302 2.00000 241 -10.8936 2.00000 242 -10.8894 2.00000 243 -10.8558 2.00000 244 -10.8551 2.00000 245 -10.8264 2.00000 246 -10.8214 2.00000 247 -10.7830 2.00000 248 -10.7830 2.00000 249 -10.7494 2.00000 250 -10.7408 2.00000 251 -10.7337 2.00000 252 -10.7299 2.00000 253 -10.7000 2.00000 254 -10.6640 2.00000 255 -10.5733 2.00000 256 -10.5454 2.00000 257 -10.5090 2.00000 258 -10.5070 2.00000 259 -10.4816 2.00000 260 -10.4738 2.00000 261 -10.4608 2.00000 262 -10.3714 2.00000 263 -10.3646 2.00000 264 -10.3536 2.00000 265 -10.3011 2.00000 266 -10.3006 2.00000 267 -10.2876 2.00000 268 -10.2790 2.00000 269 -10.2750 2.00000 270 -10.2292 2.00000 271 -10.1580 2.00000 272 -10.1543 2.00000 273 -10.0806 2.00000 274 -10.0783 2.00000 275 -9.9934 2.00000 276 -9.9885 2.00000 277 -9.9436 2.00000 278 -9.9435 2.00000 279 -9.9338 2.00000 280 -9.9209 2.00000 281 -9.8959 2.00000 282 -9.8874 2.00000 283 -9.8561 2.00000 284 -9.8549 2.00000 285 -9.7706 2.00000 286 -9.7699 2.00000 287 -9.7544 2.00000 288 -9.7489 2.00000 289 -9.6264 2.00000 290 -9.6245 2.00000 291 -9.5331 2.00000 292 -9.5311 2.00000 293 -9.2299 2.00000 294 -9.2298 2.00000 295 -9.0571 2.00000 296 -9.0490 2.00000 297 -8.9566 2.00000 298 -8.9310 2.00000 299 -8.8826 2.00000 300 -8.8824 2.00000 301 -8.8502 2.00000 302 -8.8220 2.00000 303 -8.7198 2.00000 304 -8.7196 2.00000 305 -8.6603 2.00000 306 -8.6484 2.00000 307 -8.6424 2.00000 308 -8.6352 2.00000 309 -8.5564 2.00000 310 -8.5450 2.00000 311 -8.5411 2.00000 312 -8.5207 2.00000 313 -8.4964 2.00000 314 -8.4936 2.00000 315 -8.4565 2.00000 316 -8.4517 2.00000 317 -8.3998 2.00000 318 -8.3762 2.00000 319 -8.3523 2.00000 320 -8.3483 2.00000 321 -8.2474 2.00000 322 -8.2453 2.00000 323 -8.1817 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-0.000925 0.000662 -0.79493 17.42731 16.66238 -0.000411 0.000234 0.001307 3.67591 22.65730 10.29695 0.004364 0.000576 0.008149 2.79970 15.68532 15.34349 0.005953 -0.002295 0.001149 4.74956 19.38288 14.11277 0.000991 -0.000125 0.005544 2.95873 6.28185 11.17216 -0.000129 0.001716 -0.004538 4.71533 15.27883 18.93273 0.002804 0.003122 0.001331 1.84524 12.68607 18.99495 -0.004661 0.001138 0.001801 0.25963 4.69436 16.66238 -0.000411 0.000234 0.001307 3.85426 2.95237 15.34349 0.005953 -0.002295 0.001149 0.79068 25.41902 18.99495 -0.004661 0.001138 0.001801 1.62481 9.72453 10.33370 0.004560 0.003077 0.002215 7.71112 10.27582 11.24241 0.000792 -0.003353 -0.000835 3.06256 5.99941 15.65594 0.008355 -0.002753 -0.005175 4.66210 19.66729 9.60204 0.003020 -0.006431 0.006036 2.85875 3.60489 18.39496 -0.004096 0.006930 -0.003514 0.57025 22.45748 10.33370 0.004560 0.003077 0.002215 5.97072 16.15816 15.52411 0.001043 0.002537 0.004426 6.65657 23.00878 11.24241 0.000792 -0.003353 -0.000835 -0.15203 14.90650 14.52161 0.002517 0.006853 0.000820 2.00800 18.73236 15.65594 0.008355 -0.002753 -0.005175 5.71666 6.93434 9.60204 0.003020 -0.006431 0.006036 1.80419 16.33784 18.39496 -0.004096 0.006930 -0.003514 4.57534 12.04781 20.02191 0.001808 -0.001765 -0.001450 7.02528 3.42521 15.52411 0.001043 0.002537 0.004426 0.90252 2.17354 14.52161 0.002517 0.006853 0.000820 3.52078 24.78076 20.02191 0.001808 -0.001765 -0.001450 ----------------------------------------------------------------------------------- total drift: -0.001988 -0.073255 0.034112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8387606298 eV energy without entropy= -1371.8387606298 energy(sigma->0) = -1371.83876063 d Force = 0.1567553E-03[ 0.131E-03, 0.182E-03] d Energy = 0.1662867E-03-0.953E-05 d Force = 0.3482151E+01[ 0.348E+01, 0.348E+01] d Ewald = 0.3482151E+01-0.336E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1651600E-03 (-0.8748248E-02) number of electron 1119.9999944 magnetization augmentation part 70.0641961 magnetization free energy = -0.135112231240E+04 energy without entropy= -0.135112231240E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1742490E-03 (-0.2076063E-03) number of electron 1119.9999944 magnetization augmentation part 70.0648443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0278 1.0278 free energy = -0.135112248665E+04 energy without entropy= -0.135112248665E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1426114E-04 (-0.5459720E-05) number of electron 1119.9999944 magnetization augmentation part 70.0645510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 1.0404 1.9046 free energy = -0.135112247239E+04 energy without entropy= -0.135112247239E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.2218512E-05 (-0.3504592E-05) number of electron 1119.9999944 magnetization augmentation part 70.0645510 magnetization free energy = -0.135112247017E+04 energy without entropy= -0.135112247017E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3519 2 -42.7130 3 -43.3519 4 -42.7230 5 -42.8629 6 -43.0073 7 -42.6954 8 -42.7130 9 -42.6127 10 -42.7230 11 -42.8629 12 -42.9563 13 -43.0073 14 -42.6954 15 -42.6127 16 -42.9563 17 -98.0428 18 -98.7580 19 -98.6997 20 -98.1567 21 -98.0428 22 -98.5102 23 -98.7713 24 -98.7580 25 -98.6997 26 -98.1567 27 -98.8623 28 -98.5102 29 -98.7713 30 -98.5193 31 -98.8623 32 -98.5193 33 -77.6531 34 -77.8539 35 -77.8648 36 -77.1887 37 -78.8414 38 -77.6531 39 -78.0661 40 -78.4371 41 -78.2548 42 -78.4276 43 -77.6868 44 -78.2801 45 -78.3496 46 -77.4749 47 -78.3651 48 -78.0066 49 -77.9953 50 -77.8539 51 -78.2514 52 -78.3456 53 -77.8648 54 -78.1689 55 -78.5348 56 -78.3051 57 -78.2880 58 -77.8239 59 -77.1887 60 -77.8341 61 -78.0874 62 -78.5463 63 -78.5784 64 -78.8409 65 -78.5876 66 -78.4072 67 -78.4271 68 -78.1920 69 -78.8414 70 -78.7814 71 -79.1887 72 -78.5548 73 -78.6501 74 -78.9019 75 -78.1500 76 -78.0661 77 -78.4371 78 -78.1166 79 -78.2548 80 -78.4276 81 -77.6868 82 -78.4476 83 -78.2801 84 -78.3496 85 -77.4749 86 -78.3782 87 -78.3651 88 -78.0066 89 -77.9953 90 -78.4931 91 -78.2514 92 -78.3456 93 -78.1324 94 -78.1689 95 -78.5348 96 -78.2351 97 -78.3051 98 -78.2880 99 -77.8239 100 -78.3481 101 -77.8341 102 -78.0874 103 -77.8587 104 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0.272E-01 -.970E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.33994 15.12968 10.28148 -0.002059 0.003530 0.000555 -0.39088 6.25914 12.67955 0.001474 0.002448 -0.000930 2.39450 2.39673 10.28148 -0.002059 0.003530 0.000555 1.53506 10.09072 15.98528 -0.004360 -0.000353 -0.004126 5.86400 15.37230 9.77111 0.002645 -0.003258 -0.002288 8.43835 7.56359 18.82988 -0.009481 0.003488 -0.008975 3.73470 12.77267 12.81213 -0.001250 0.003113 -0.002256 -1.44544 18.99209 12.67955 0.001474 0.002448 -0.000930 8.09506 13.97393 18.89255 -0.002996 -0.005169 -0.003838 0.48050 22.82367 15.98528 -0.004360 -0.000353 -0.004126 6.91856 2.63935 9.77111 0.002645 -0.003258 -0.002288 6.22864 10.21817 15.92599 0.002780 -0.007281 -0.008455 7.38379 20.29655 18.82988 -0.009481 0.003488 -0.008975 4.78926 0.03972 12.81213 -0.001250 0.003113 -0.002256 9.14962 1.24098 18.89255 -0.002996 -0.005169 -0.003838 5.17408 22.95112 15.92599 0.002780 -0.007281 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14.11307 0.001261 -0.000705 0.005803 2.95866 6.28212 11.17203 -0.000103 0.001097 -0.004340 4.71550 15.27887 18.93282 0.003161 0.003227 0.001379 1.84533 12.68616 18.99504 -0.004059 0.001492 0.002365 0.25973 4.69423 16.66258 -0.000741 0.000748 0.000758 3.85426 2.95235 15.34369 0.005835 -0.001947 0.000943 0.79077 25.41911 18.99504 -0.004059 0.001492 0.002365 1.62488 9.72470 10.33359 0.004532 0.001673 0.002696 7.71114 10.27575 11.24230 0.000681 -0.001521 -0.000298 3.06258 5.99940 15.65602 0.008035 -0.002012 -0.005331 4.66199 19.66733 9.60175 0.003393 -0.006574 0.007139 2.85883 3.60473 18.39497 -0.005151 0.006603 -0.004032 0.57032 22.45766 10.33359 0.004532 0.001673 0.002696 5.97072 16.15841 15.52416 0.000813 0.002522 0.003978 6.65658 23.00870 11.24230 0.000681 -0.001521 -0.000298 -0.15187 14.90664 14.52136 0.001949 0.006004 0.003569 2.00802 18.73235 15.65602 0.008035 -0.002012 -0.005331 5.71655 6.93437 9.60175 0.003393 -0.006574 0.007139 1.80427 16.33768 18.39497 -0.005151 0.006603 -0.004032 4.57549 12.04781 20.02215 0.001304 -0.000960 -0.001021 7.02528 3.42546 15.52416 0.000813 0.002522 0.003978 0.90268 2.17368 14.52136 0.001949 0.006004 0.003569 3.52093 24.78077 20.02215 0.001304 -0.000960 -0.001021 ----------------------------------------------------------------------------------- total drift: -0.003025 -0.078972 0.013720 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8388499849 eV energy without entropy= -1371.8388499849 energy(sigma->0) = -1371.83884998 d Force = 0.7478329E-04[-0.113E-03, 0.262E-03] d Energy = 0.8935502E-04-0.146E-04 d Force = 0.6964731E+01[ 0.697E+01, 0.696E+01] d Ewald = 0.6964732E+01-0.161E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1677423E-04 (-0.7893637E-03) number of electron 1119.9999944 magnetization augmentation part 70.0646675 magnetization free energy = -0.135112248917E+04 energy without entropy= -0.135112248917E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1705797E-04 (-0.1818638E-04) number of electron 1119.9999944 magnetization augmentation part 70.0645610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9729 0.9729 free energy = -0.135112250622E+04 energy without entropy= -0.135112250622E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8625648E-06 (-0.1511532E-06) number of electron 1119.9999944 magnetization augmentation part 70.0645610 magnetization free energy = -0.135112250536E+04 energy without entropy= -0.135112250536E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 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energy: 2577086 Edisp (eV): -20.71635 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311107.10663314213.49105************ 985.61221 1892.33232 890.27725 Hartree329999.55373332049.14708************ 767.39437 1474.21991 633.04228 E(xc) -5018.83163 -5013.52908 -5019.60812 1.36494 1.87486 1.19743 Local ************************630476.35032 -1685.62207 -3290.04129 -1509.22466 n-local -1367.87854 -1362.48189 -1378.22292 -1.14100 8.62972 -1.10062 augment 324.36265 314.50443 325.63089 -3.68617 -3.94685 -0.05969 Kinetic 20553.71603 20346.17849 20548.43639 -57.21016 -84.12369 -14.59834 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.72320 -23.01462 -20.83786 0.59249 1.02540 0.69674 ------------------------------------------------------------------------------------- Total -2.81830 -15.41691 -6.31328 7.30461 -0.02961 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-.177E+00 0.621E-03 0.581E-05 0.664E-03 ----------------------------------------------------------------------------------------------- 0.140E+03 -.109E+03 -.945E+02 0.462E-12 -.117E-11 -.250E-11 -.140E+03 0.109E+03 0.945E+02 0.154E-03 0.980E-02 0.194E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.33991 15.12972 10.28159 -0.001086 0.002127 -0.000419 -0.39087 6.25909 12.67955 0.001570 0.002461 -0.000886 2.39447 2.39676 10.28159 -0.001086 0.002127 -0.000419 1.53501 10.09077 15.98524 -0.004665 -0.000736 -0.004214 5.86401 15.37236 9.77104 0.002533 -0.004392 -0.001445 8.43830 7.56359 18.82976 -0.009429 0.002776 -0.007992 3.73474 12.77265 12.81206 -0.001152 0.003114 -0.001579 -1.44543 18.99204 12.67955 0.001570 0.002461 -0.000886 8.09503 13.97401 18.89253 -0.002677 -0.005967 -0.003301 0.48045 22.82372 15.98524 -0.004665 -0.000736 -0.004214 6.91857 2.63940 9.77104 0.002533 -0.004392 -0.001445 6.22856 10.21816 15.92610 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-0.002075 -0.000672 -0.15192 14.90659 14.52144 0.002193 0.006269 0.002574 2.00802 18.73235 15.65600 0.008096 -0.002023 -0.005273 5.71658 6.93436 9.60184 0.002787 -0.006520 0.006839 1.80425 16.33773 18.39497 -0.005016 0.006488 -0.004029 4.57544 12.04781 20.02207 0.001345 -0.001487 -0.001039 7.02528 3.42538 15.52414 0.000799 0.002877 0.003780 0.90264 2.17364 14.52144 0.002193 0.006269 0.002574 3.52089 24.78076 20.02207 0.001345 -0.001487 -0.001039 ----------------------------------------------------------------------------------- total drift: 0.002037 -0.074757 0.030238 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8388575008 eV energy without entropy= -1371.8388575008 energy(sigma->0) = -1371.83885750 d Force = 0.1377536E-04[-0.640E-05, 0.340E-04] d Energy = 0.7515914E-05 0.626E-05 d Force =-0.2094751E+01[-0.209E+01,-0.209E+01] d Ewald =-0.2094752E+01 0.168E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3023256E-03 (-0.6520433E-02) number of electron 1119.9999944 magnetization augmentation part 70.0640358 magnetization free energy = -0.135112280855E+04 energy without entropy= -0.135112280855E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1337123E-03 (-0.1511204E-03) number of electron 1119.9999944 magnetization augmentation part 70.0643287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9138 0.9138 free energy = -0.135112294226E+04 energy without entropy= -0.135112294226E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.7375565E-05 (-0.3169546E-05) number of electron 1119.9999944 magnetization augmentation part 70.0643287 magnetization free energy = -0.135112293489E+04 energy without entropy= -0.135112293489E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3516 2 -42.7127 3 -43.3516 4 -42.7230 5 -42.8631 6 -43.0074 7 -42.6954 8 -42.7127 9 -42.6124 10 -42.7230 11 -42.8631 12 -42.9568 13 -43.0074 14 -42.6954 15 -42.6124 16 -42.9568 17 -98.0430 18 -98.7583 19 -98.6994 20 -98.1556 21 -98.0430 22 -98.5101 23 -98.7711 24 -98.7583 25 -98.6994 26 -98.1556 27 -98.8622 28 -98.5101 29 -98.7711 30 -98.5192 31 -98.8622 32 -98.5192 33 -77.6527 34 -77.8529 35 -77.8682 36 -77.1876 37 -78.8421 38 -77.6527 39 -78.0684 40 -78.4371 41 -78.2534 42 -78.4286 43 -77.6854 44 -78.2802 45 -78.3478 46 -77.4777 47 -78.3674 48 -78.0089 49 -77.9931 50 -77.8529 51 -78.2521 52 -78.3452 53 -77.8682 54 -78.1686 55 -78.5334 56 -78.3051 57 -78.2863 58 -77.8230 59 -77.1876 60 -77.8322 61 -78.0879 62 -78.5461 63 -78.5775 64 -78.8402 65 -78.5893 66 -78.4080 67 -78.4268 68 -78.1907 69 -78.8421 70 -78.7824 71 -79.1886 72 -78.5547 73 -78.6500 74 -78.9010 75 -78.1506 76 -78.0684 77 -78.4371 78 -78.1160 79 -78.2534 80 -78.4286 81 -77.6854 82 -78.4472 83 -78.2802 84 -78.3478 85 -77.4777 86 -78.3773 87 -78.3674 88 -78.0089 89 -77.9931 90 -78.4928 91 -78.2521 92 -78.3452 93 -78.1310 94 -78.1686 95 -78.5334 96 -78.2370 97 -78.3051 98 -78.2863 99 -77.8230 100 -78.3492 101 -77.8322 102 -78.0879 103 -77.8590 104 -78.5461 105 -78.7978 106 -78.4317 107 -78.8858 108 -78.5775 109 -78.8402 110 -78.5893 111 -78.7342 112 -78.4080 113 -78.4268 114 -78.1907 115 -79.0829 116 -78.7824 117 -79.1886 118 -79.1295 119 -78.5547 120 -78.6500 121 -78.9010 122 -78.6598 123 -78.1506 124 -78.6501 125 -78.1160 126 -78.4472 127 -78.3773 128 -78.4928 129 -78.1310 130 -78.2370 131 -78.3492 132 -77.8590 133 -78.7978 134 -78.4317 135 -78.8858 136 -78.7342 137 -79.0829 138 -79.1295 139 -78.6598 140 -78.6501 141 -42.6027 142 -42.1476 143 -41.8689 144 -42.2011 145 -41.8540 146 -42.0719 147 -41.3717 148 -41.5925 149 -42.3754 150 -42.3557 151 -41.7350 152 -41.8556 153 -41.8526 154 -42.0028 155 -41.7826 156 -41.2654 157 -42.6027 158 -42.0293 159 -42.4086 160 -42.1476 161 -42.0521 162 -42.4316 163 -41.5777 164 -42.1040 165 -42.8592 166 -42.1142 167 -42.0668 168 -41.8430 169 -41.6317 170 -42.2702 171 -41.8689 172 -42.5731 173 -42.2011 174 -42.2189 175 -41.4660 176 -43.0520 177 -42.1009 178 -40.9230 179 -41.8540 180 -42.0719 181 -41.3717 182 -41.8036 183 -41.5925 184 -42.3754 185 -42.3557 186 -42.2980 187 -41.7350 188 -41.8556 189 -41.8526 190 -42.4114 191 -42.0028 192 -41.7826 193 -41.2654 194 -42.5028 195 -42.0293 196 -42.4086 197 -42.5964 198 -42.0521 199 -42.4316 200 -42.7411 201 -41.5777 202 -42.1040 203 -42.8592 204 -42.1717 205 -42.1142 206 -42.0668 207 -41.8430 208 -41.9501 209 -41.6317 210 -42.1932 211 -42.2702 212 -42.2467 213 -42.5731 214 -42.2189 215 -41.4660 216 -43.0520 217 -42.1009 218 -40.9230 219 -41.8036 220 -42.2980 221 -42.4114 222 -42.5028 223 -42.5964 224 -42.7411 225 -42.1717 226 -41.9501 227 -42.1932 228 -42.2467 229 -39.1685 230 -38.5434 231 -38.7452 232 -38.6750 233 -38.7690 234 -39.1685 235 -39.0262 236 -38.5434 237 -38.7669 238 -38.7452 239 -38.6750 240 -38.7690 241 -38.7672 242 -39.0262 243 -38.7669 244 -38.7672 245 -96.5193 246 -96.3402 247 -96.9423 248 -96.6639 249 -96.7184 250 -96.5193 251 -97.3738 252 -96.3402 253 -97.2423 254 -96.9423 255 -96.6639 256 -96.7184 257 -96.0860 258 -97.3738 259 -97.2423 260 -96.0860 E-fermi : -3.3509 XC(G=0): -4.1975 alpha+bet : -3.4415 Fermi energy: -3.3509162105 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8742 2.00000 2 -31.8742 2.00000 3 -31.7455 2.00000 4 -31.7455 2.00000 5 -31.5044 2.00000 6 -31.5044 2.00000 7 -31.5002 2.00000 8 -31.5002 2.00000 9 -31.4928 2.00000 10 -31.4928 2.00000 11 -31.4728 2.00000 12 -31.4728 2.00000 13 -31.3949 2.00000 14 -31.3949 2.00000 15 -31.2643 2.00000 16 -31.2643 2.00000 17 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2.00000 259 -10.4820 2.00000 260 -10.4741 2.00000 261 -10.4608 2.00000 262 -10.3716 2.00000 263 -10.3649 2.00000 264 -10.3533 2.00000 265 -10.3017 2.00000 266 -10.3003 2.00000 267 -10.2874 2.00000 268 -10.2791 2.00000 269 -10.2749 2.00000 270 -10.2297 2.00000 271 -10.1586 2.00000 272 -10.1549 2.00000 273 -10.0806 2.00000 274 -10.0784 2.00000 275 -9.9946 2.00000 276 -9.9897 2.00000 277 -9.9446 2.00000 278 -9.9445 2.00000 279 -9.9339 2.00000 280 -9.9213 2.00000 281 -9.8949 2.00000 282 -9.8867 2.00000 283 -9.8565 2.00000 284 -9.8553 2.00000 285 -9.7705 2.00000 286 -9.7698 2.00000 287 -9.7545 2.00000 288 -9.7491 2.00000 289 -9.6264 2.00000 290 -9.6244 2.00000 291 -9.5340 2.00000 292 -9.5320 2.00000 293 -9.2288 2.00000 294 -9.2286 2.00000 295 -9.0568 2.00000 296 -9.0487 2.00000 297 -8.9564 2.00000 298 -8.9310 2.00000 299 -8.8835 2.00000 300 -8.8833 2.00000 301 -8.8489 2.00000 302 -8.8207 2.00000 303 -8.7197 2.00000 304 -8.7195 2.00000 305 -8.6602 2.00000 306 -8.6482 2.00000 307 -8.6418 2.00000 308 -8.6344 2.00000 309 -8.5571 2.00000 310 -8.5466 2.00000 311 -8.5424 2.00000 312 -8.5208 2.00000 313 -8.4950 2.00000 314 -8.4924 2.00000 315 -8.4568 2.00000 316 -8.4521 2.00000 317 -8.3992 2.00000 318 -8.3754 2.00000 319 -8.3566 2.00000 320 -8.3522 2.00000 321 -8.2496 2.00000 322 -8.2472 2.00000 323 -8.1827 2.00000 324 -8.1781 2.00000 325 -8.1533 2.00000 326 -8.1368 2.00000 327 -8.0995 2.00000 328 -8.0956 2.00000 329 -8.0432 2.00000 330 -8.0424 2.00000 331 -8.0179 2.00000 332 -8.0161 2.00000 333 -8.0113 2.00000 334 -8.0037 2.00000 335 -7.6066 2.00000 336 -7.6037 2.00000 337 -7.5211 2.00000 338 -7.5056 2.00000 339 -7.4880 2.00000 340 -7.4842 2.00000 341 -7.4457 2.00000 342 -7.4457 2.00000 343 -7.3227 2.00000 344 -7.3156 2.00000 345 -7.2637 2.00000 346 -7.2588 2.00000 347 -7.2382 2.00000 348 -7.2311 2.00000 349 -7.2107 2.00000 350 -7.2036 2.00000 351 -7.1592 2.00000 352 -7.1591 2.00000 353 -7.1360 2.00000 354 -7.1292 2.00000 355 -7.1206 2.00000 356 -7.1193 2.00000 357 -7.1015 2.00000 358 -7.0914 2.00000 359 -7.0562 2.00000 360 -7.0546 2.00000 361 -7.0285 2.00000 362 -7.0256 2.00000 363 -7.0206 2.00000 364 -7.0171 2.00000 365 -6.9857 2.00000 366 -6.9716 2.00000 367 -6.9396 2.00000 368 -6.9268 2.00000 369 -6.8797 2.00000 370 -6.8761 2.00000 371 -6.8608 2.00000 372 -6.8607 2.00000 373 -6.8485 2.00000 374 -6.8331 2.00000 375 -6.8199 2.00000 376 -6.8142 2.00000 377 -6.7961 2.00000 378 -6.7782 2.00000 379 -6.7271 2.00000 380 -6.7238 2.00000 381 -6.7120 2.00000 382 -6.6730 2.00000 383 -6.6626 2.00000 384 -6.6600 2.00000 385 -6.6469 2.00000 386 -6.6467 2.00000 387 -6.6206 2.00000 388 -6.6137 2.00000 389 -6.6039 2.00000 390 -6.5979 2.00000 391 -6.5285 2.00000 392 -6.5252 2.00000 393 -6.5067 2.00000 394 -6.5017 2.00000 395 -6.4647 2.00000 396 -6.4562 2.00000 397 -6.4536 2.00000 398 -6.4526 2.00000 399 -6.4416 2.00000 400 -6.4340 2.00000 401 -6.4183 2.00000 402 -6.4166 2.00000 403 -6.4053 2.00000 404 -6.3974 2.00000 405 -6.3345 2.00000 406 -6.3341 2.00000 407 -6.2985 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12.81223 -0.001435 0.002973 -0.002866 -1.44545 18.99221 12.67953 0.001194 0.001430 -0.001366 8.09509 13.97375 18.89256 -0.003011 -0.003174 -0.004830 0.48055 22.82357 15.98531 -0.004297 0.000614 -0.003178 6.91855 2.63922 9.77121 0.001502 -0.001308 -0.003208 6.22880 10.21813 15.92573 0.003351 -0.006274 -0.006366 7.38379 20.29658 18.83002 -0.008898 0.002781 -0.008999 4.78919 0.03978 12.81223 -0.001435 0.002973 -0.002866 9.14965 1.24079 18.89256 -0.003011 -0.003174 -0.004830 5.17424 22.95108 15.92573 0.003351 -0.006274 -0.006366 3.62695 13.09441 9.49008 -0.016917 -0.000786 -0.007855 8.64706 7.88451 15.62974 -0.009193 -0.011990 0.016291 -1.00387 17.30302 9.71732 -0.027136 -0.013204 -0.000771 8.64758 4.26125 19.93194 -0.023734 -0.014437 0.006667 4.68151 0.36145 9.49008 -0.016917 -0.000786 -0.007855 3.87597 9.49708 13.73954 0.000265 0.011625 0.010402 3.68502 16.09470 12.05085 -0.019960 -0.002651 0.000402 7.59250 20.61746 15.62974 -0.009193 -0.011990 0.016291 0.05069 4.57007 9.71732 -0.027136 -0.013204 -0.000771 7.59303 16.99421 19.93194 -0.023734 -0.014437 0.006667 8.64482 10.80900 18.10181 -0.011863 -0.006027 0.005891 2.82141 22.23004 13.73954 0.000265 0.011625 0.010402 4.73958 3.36175 12.05085 -0.019960 -0.002651 0.000402 3.74735 12.48580 16.14452 0.017915 -0.001298 0.012332 7.59026 23.54196 18.10181 -0.011863 -0.006027 0.005891 2.69279 25.21875 16.14452 0.017915 -0.001298 0.012332 4.34750 14.31961 9.03635 -0.000891 0.002811 -0.001125 4.23054 12.67993 10.83209 0.003721 -0.007188 0.009834 2.19021 13.47902 9.73093 0.014100 -0.005455 -0.004398 3.74199 11.99211 8.55922 -0.008664 0.003169 0.002597 6.76271 13.58656 10.24088 -0.004772 -0.016115 0.004075 5.40206 1.58665 9.03635 -0.000891 0.002811 -0.001125 4.71610 9.25069 14.94559 -0.005792 -0.001720 -0.011141 2.76493 16.33609 10.89227 0.003100 -0.003494 -0.001428 -0.01659 8.94525 15.22061 0.012855 0.007367 -0.000275 7.68157 16.22688 10.26164 0.011847 0.014844 -0.000215 0.23457 4.10788 20.82567 -0.009904 -0.003583 0.000644 7.26290 8.41760 15.72864 0.002755 -0.004011 -0.002670 0.33214 16.66974 9.50351 0.011175 0.000285 -0.001904 7.39943 3.98571 20.65814 0.022133 0.009506 -0.014264 -0.55264 7.31521 16.95183 -0.000327 0.003998 -0.003357 -1.53820 17.85255 8.46688 0.007546 -0.005025 0.011232 8.66530 5.62119 19.31711 0.002029 -0.001443 0.003767 3.17598 25.41289 10.83209 0.003721 -0.007188 0.009834 4.36747 10.76883 13.07414 -0.002140 -0.013133 0.005163 3.28715 14.82132 12.70785 -0.000296 0.000899 0.007687 3.24477 0.74607 9.73093 0.014100 -0.005455 -0.004398 2.45780 9.67740 14.16471 0.009718 -0.004158 -0.002479 5.08702 15.98634 11.52252 -0.000649 0.003885 -0.000420 8.66952 6.76250 14.65338 0.000870 -0.005683 -0.000376 -0.87804 18.38231 10.74034 0.000414 -0.000849 0.002315 8.77817 3.27842 18.78651 -0.000013 0.011817 0.003614 2.68743 24.72507 8.55922 -0.008664 0.003169 0.002597 4.01151 8.38959 12.78492 0.001660 -0.002512 -0.001563 3.58979 17.21473 12.98947 0.004426 -0.000063 0.003362 1.77746 12.17853 12.41317 0.004913 0.002530 -0.003836 7.61755 7.36540 11.94118 -0.009694 -0.015182 -0.007117 0.17274 17.85143 13.38733 -0.000088 0.005018 0.002347 7.91563 1.10471 20.56407 -0.002806 -0.005744 -0.008535 2.30010 8.57524 17.13584 0.013156 -0.006643 -0.007470 5.55392 16.88790 8.44844 -0.029978 0.006798 0.015468 2.06828 5.99927 20.39396 -0.002588 0.009756 0.008892 7.81727 0.85360 10.24088 -0.004772 -0.016115 0.004075 6.84232 11.00449 14.05452 0.012906 -0.001857 -0.007669 -0.20199 14.56689 11.44357 0.009996 0.001655 -0.014181 0.89281 7.84321 12.54685 -0.005740 -0.000717 -0.011204 6.92448 17.39965 12.93556 -0.002736 0.001291 0.003800 1.04638 1.57856 20.41919 0.003151 0.012976 -0.007637 2.03991 7.28020 8.63406 -0.002469 0.001696 0.009898 3.66155 21.98365 14.94559 -0.005792 -0.001720 -0.011141 3.81949 3.60314 10.89227 0.003100 -0.003494 -0.001428 2.96267 11.35252 16.70643 0.002506 -0.000318 -0.003163 -1.07114 21.67820 15.22061 0.012855 0.007367 -0.000275 8.73612 3.49392 10.26164 0.011847 0.014844 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16.01137 18.78651 -0.000013 0.011817 0.003614 8.55038 11.96642 19.01928 0.003589 -0.003194 0.004611 2.95695 21.12254 12.78492 0.001660 -0.002512 -0.001563 4.64434 4.48177 12.98947 0.004426 -0.000063 0.003362 3.63308 13.66101 17.02281 0.004266 -0.005965 -0.005006 0.72290 24.91149 12.41317 0.004913 0.002530 -0.003836 5.71576 13.41027 13.27981 -0.002161 -0.004605 -0.001743 5.39218 20.04781 18.82760 -0.001461 0.000031 0.002500 -0.32590 20.66043 19.50105 0.005235 -0.024877 0.002111 6.56299 20.09836 11.94118 -0.009694 -0.015182 -0.007117 1.22730 5.11847 13.38733 -0.000088 0.005018 0.002347 6.86107 13.83766 20.56407 -0.002806 -0.005744 -0.008535 0.01498 14.19194 17.50167 0.003494 0.003280 -0.013211 1.24554 21.30820 17.13584 0.013156 -0.006643 -0.007470 6.60848 4.15494 8.44844 -0.029978 0.006798 0.015468 1.01373 18.73223 20.39396 -0.002588 0.009756 0.008892 5.49051 9.76185 17.86200 -0.011225 0.001712 -0.007894 5.78776 23.73744 14.05452 0.012906 -0.001857 -0.007669 0.85257 1.83393 11.44357 0.009996 0.001655 -0.014181 0.44575 11.65164 15.02364 0.002939 0.008356 0.005144 -0.16175 20.57616 12.54685 -0.005740 -0.000717 -0.011204 7.97904 4.66669 12.93556 -0.002736 0.001291 0.003800 -0.00817 14.31152 20.41919 0.003151 0.012976 -0.007637 6.70295 13.83478 17.42313 0.005320 0.001273 0.002820 0.98535 20.01316 8.63406 -0.002469 0.001696 0.009898 4.53627 17.85912 17.64100 0.010475 -0.003799 -0.001804 1.90811 24.08548 16.70643 0.002506 -0.000318 -0.003163 6.83447 23.82068 16.84082 -0.001074 -0.004347 0.003180 -0.58902 23.27346 17.78359 0.005880 0.004880 -0.001560 6.99479 22.35004 18.78655 0.000273 0.005029 0.002647 4.26539 0.10943 14.79983 -0.005830 -0.001693 -0.003807 4.13101 24.79231 16.03695 -0.003772 0.011557 -0.002215 7.49582 24.69937 19.01928 0.003589 -0.003194 0.004611 4.68764 0.92806 17.02281 0.004266 -0.005965 -0.005006 6.77032 0.67731 13.27981 -0.002161 -0.004605 -0.001743 6.44674 7.31485 18.82760 -0.001461 0.000031 0.002500 0.72866 7.92747 19.50105 0.005235 -0.024877 0.002111 1.06954 1.45899 17.50167 0.003494 0.003280 -0.013211 4.43595 22.49481 17.86200 -0.011225 0.001712 -0.007894 -0.60881 24.38460 15.02364 0.002939 0.008356 0.005144 7.75751 1.10182 17.42313 0.005320 0.001273 0.002820 5.59083 5.12617 17.64100 0.010475 -0.003799 -0.001804 7.60733 13.34242 10.66089 -0.011080 0.001625 -0.000863 6.05792 13.00256 10.61514 0.005305 0.000810 -0.005502 1.65393 11.60754 11.61624 0.000706 0.000480 -0.000750 1.34735 11.69110 13.14593 -0.008818 -0.002284 0.004906 6.97068 7.08659 11.22980 0.001501 0.003902 0.010175 0.80137 18.20475 14.07819 -0.001091 0.004501 0.000635 7.13682 0.45698 20.52926 0.006959 0.010306 0.004683 7.67578 8.36706 11.83832 0.001749 0.015598 -0.000080 0.03053 16.90137 13.61916 -0.002455 -0.002445 0.004400 7.62252 1.95626 20.95627 -0.002402 -0.008844 -0.003255 2.60082 7.75216 16.67043 -0.003664 -0.006216 -0.007922 5.01546 17.65194 8.77782 0.013729 -0.011858 -0.006433 2.56910 5.50423 19.70774 0.009903 -0.004940 -0.011691 1.68715 8.28788 17.85190 0.018727 -0.003067 -0.003983 6.43289 17.30718 8.24813 0.011751 0.008342 -0.000895 1.39161 5.31840 20.68212 0.000257 0.006270 -0.002444 8.66188 0.60947 10.66089 -0.011080 0.001625 -0.000863 7.48954 10.69935 13.36421 -0.007251 0.006095 0.004958 -0.96052 15.18950 11.25937 -0.002090 0.006272 -0.006471 7.11248 0.26960 10.61514 0.005305 0.000810 -0.005502 5.97232 10.88270 13.56692 -0.003678 0.002013 -0.000378 -0.12421 14.45790 12.42600 -0.005293 0.001286 0.016716 1.05619 8.49072 11.79264 -0.008365 -0.004787 0.004688 6.72613 17.00026 13.82033 0.000210 0.001615 -0.001564 0.61833 1.16220 21.19011 -0.004052 -0.013294 0.009613 1.20098 8.33216 13.34103 0.006578 0.007119 0.010377 6.33534 16.92459 12.29881 0.004434 0.005429 0.000595 0.95718 2.56465 20.59581 0.001919 -0.004365 -0.004456 2.14280 8.20583 8.97608 -0.002005 0.000152 -0.001647 2.68918 7.16899 7.91990 0.004033 0.000479 -0.004020 0.59937 24.34049 11.61624 0.000706 0.000480 -0.000750 5.78441 14.24725 13.77976 -0.004168 0.002462 0.006912 0.29280 24.42405 13.14593 -0.008818 -0.002284 0.004906 6.29351 12.75786 13.74390 0.008508 0.006645 -0.004943 5.07572 19.18088 18.42999 0.001969 0.001434 -0.002889 -0.07922 21.48861 19.94100 0.000951 0.006674 0.009260 4.82014 20.75510 18.45508 0.008507 0.000403 0.002407 0.25874 19.86573 19.89339 -0.005713 0.013284 -0.009107 5.91612 19.81955 11.22980 0.001501 0.003902 0.010175 1.85593 5.47179 14.07819 -0.001091 0.004501 0.000635 6.08226 13.18993 20.52926 0.006959 0.010306 0.004683 0.62821 14.95361 17.76237 -0.013434 -0.008899 -0.008230 6.62122 21.10002 11.83832 0.001749 0.015598 -0.000080 1.08509 4.16842 13.61916 -0.002455 -0.002445 0.004400 6.56797 14.68922 20.95627 -0.002402 -0.008844 -0.003255 -0.17637 14.31442 16.53804 -0.001524 -0.001898 0.014186 1.54627 20.48512 16.67043 -0.003664 -0.006216 -0.007922 6.07001 4.91899 8.77782 0.013729 -0.011858 -0.006433 1.51454 18.23719 19.70774 0.009903 -0.004940 -0.011691 4.74023 10.31058 18.18449 -0.014110 -0.006969 -0.026978 0.63259 21.02084 17.85190 0.018727 -0.003067 -0.003983 7.48745 4.57422 8.24813 0.011751 0.008342 -0.000895 0.33705 18.05136 20.68212 0.000257 0.006270 -0.002444 6.22698 9.95489 18.49158 -0.009777 0.009129 0.011239 6.43498 23.43230 13.36421 -0.007251 0.006095 0.004958 0.09403 2.45655 11.25937 -0.002090 0.006272 -0.006471 -0.47571 11.58185 15.36341 0.004499 0.002251 0.006637 4.91776 23.61565 13.56692 -0.003678 0.002013 -0.000378 0.93035 1.72495 12.42600 -0.005293 0.001286 0.016716 0.67320 12.60435 15.04253 0.001218 -0.001376 -0.001920 0.00164 21.22368 11.79264 -0.008365 -0.004787 0.004688 7.78069 4.26731 13.82033 0.000210 0.001615 -0.001564 -0.43623 13.89516 21.19011 -0.004052 -0.013294 0.009613 6.58477 14.58159 16.78518 0.004205 0.002533 0.001715 0.14642 21.06512 13.34103 0.006578 0.007119 0.010377 7.38990 4.19164 12.29881 0.004434 0.005429 0.000595 -0.09738 15.29761 20.59581 0.001919 -0.004365 -0.004456 6.22206 13.06741 17.02099 0.000368 -0.002416 -0.002770 1.08824 20.93879 8.97608 -0.002005 0.000152 -0.001647 5.06113 17.48006 16.89165 -0.005603 0.006169 0.007894 1.63463 19.90194 7.91990 0.004033 0.000479 -0.004020 3.62401 17.99125 17.29781 -0.004486 -0.004873 -0.009578 6.83897 1.51429 13.77976 -0.004168 0.002462 0.006912 7.34807 0.02490 13.74390 0.008508 0.006645 -0.004943 6.13028 6.44793 18.42999 0.001969 0.001434 -0.002889 0.97534 8.75565 19.94100 0.000951 0.006674 0.009260 5.87470 8.02215 18.45508 0.008507 0.000403 0.002407 1.31330 7.13278 19.89339 -0.005713 0.013284 -0.009107 1.68277 2.22065 17.76237 -0.013434 -0.008899 -0.008230 0.87818 1.58147 16.53804 -0.001524 -0.001898 0.014186 3.68567 23.04354 18.18449 -0.014110 -0.006969 -0.026978 5.17243 22.68785 18.49158 -0.009777 0.009129 0.011239 -1.53027 24.31480 15.36341 0.004499 0.002251 0.006637 -0.38136 25.33731 15.04253 0.001218 -0.001376 -0.001920 7.63933 1.84863 16.78518 0.004205 0.002533 0.001715 7.27662 0.33445 17.02099 0.000368 -0.002416 -0.002770 6.11569 4.74710 16.89165 -0.005603 0.006169 0.007894 4.67857 5.25830 17.29781 -0.004486 -0.004873 -0.009578 8.85574 7.92488 9.17861 0.003653 -0.000648 0.000487 4.73053 9.92460 10.29712 0.004331 0.000087 0.007641 5.80424 6.65008 14.11327 0.001094 -0.001024 0.004614 1.90406 19.01522 11.17193 0.000052 0.000798 -0.003856 5.77017 2.54596 18.93287 0.002219 0.002777 0.000454 7.80119 20.65783 9.17861 0.003653 -0.000648 0.000487 -0.79478 17.42713 16.66269 -0.000619 0.000691 0.000538 3.67597 22.65755 10.29712 0.004331 0.000087 0.007641 2.79975 15.68528 15.34381 0.005866 -0.002088 0.000500 4.74968 19.38304 14.11327 0.001094 -0.001024 0.004614 2.95862 6.28227 11.17193 0.000052 0.000798 -0.003856 4.71561 15.27892 18.93287 0.002219 0.002777 0.000454 1.84534 12.68621 18.99510 -0.003662 0.001038 0.002061 0.25978 4.69417 16.66269 -0.000619 0.000691 0.000538 3.85431 2.95232 15.34381 0.005866 -0.002088 0.000500 0.79078 25.41917 18.99510 -0.003662 0.001038 0.002061 1.62496 9.72481 10.33354 0.004301 0.001394 0.002482 7.71115 10.27569 11.24224 0.000752 -0.001336 -0.000368 3.06266 5.99937 15.65602 0.007795 -0.001735 -0.004983 4.66195 19.66729 9.60165 0.003155 -0.005867 0.006991 2.85883 3.60469 18.39495 -0.005199 0.006317 -0.004147 0.57040 22.45777 10.33354 0.004301 0.001394 0.002482 5.97072 16.15857 15.52422 0.000778 0.002339 0.003682 6.65659 23.00865 11.24224 0.000752 -0.001336 -0.000368 -0.15177 14.90676 14.52125 0.001851 0.005841 0.003182 2.00810 18.73233 15.65602 0.007795 -0.001735 -0.004983 5.71651 6.93434 9.60165 0.003155 -0.005867 0.006991 1.80427 16.33765 18.39495 -0.005199 0.006317 -0.004147 4.57558 12.04780 20.02227 0.001486 -0.000585 -0.000585 7.02528 3.42561 15.52422 0.000778 0.002339 0.003682 0.90279 2.17381 14.52125 0.001851 0.005841 0.003182 3.52102 24.78075 20.02227 0.001486 -0.000585 -0.000585 ----------------------------------------------------------------------------------- total drift: -0.011252 -0.075095 0.018436 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8392995970 eV energy without entropy= -1371.8392995970 energy(sigma->0) = -1371.83929960 d Force = 0.4359468E-03[ 0.373E-03, 0.499E-03] d Energy = 0.4420962E-03-0.615E-05 d Force = 0.4502832E+01[ 0.450E+01, 0.450E+01] d Ewald = 0.4502834E+01-0.174E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000442 1 .order -0.000436 -0.000499 -0.000373 (g-gl).g = 0.321E-02 g.g = 0.278E-02 gl.gl = 0.234E-02 g(Force) = 0.278E-02 g(Stress)= 0.000E+00 ortho = 0.744E-04 gamma = 1.37135 trial = 0.17312 opt step = 0.68278 (harmonic = 0.68278) maximal distance =0.00231826 next E = -1371.839842 (d E = -0.00098) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4461032E-03 (-0.5594933E-01) number of electron 1119.9999944 magnetization augmentation part 70.0619408 magnetization free energy = -0.135112249616E+04 energy without entropy= -0.135112249616E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1099225E-02 (-0.1257348E-02) number of electron 1119.9999943 magnetization augmentation part 70.0629778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9425 0.9425 free energy = -0.135112359538E+04 energy without entropy= -0.135112359538E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5687226E-04 (-0.3152019E-04) number of electron 1119.9999943 magnetization augmentation part 70.0624577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 1.0390 1.6830 free energy = -0.135112353851E+04 energy without entropy= -0.135112353851E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1270173E-04 (-0.2120886E-04) number of electron 1119.9999943 magnetization augmentation part 70.0619257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 2.1080 0.9479 0.9479 free energy = -0.135112352581E+04 energy without entropy= -0.135112352581E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.7946073E-06 (-0.3639127E-05) number of electron 1119.9999943 magnetization augmentation part 70.0619257 magnetization free energy = -0.135112352502E+04 energy without entropy= -0.135112352502E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3485 2 -42.7104 3 -43.3485 4 -42.7238 5 -42.8636 6 -43.0076 7 -42.6955 8 -42.7104 9 -42.6110 10 -42.7238 11 -42.8636 12 -42.9587 13 -43.0076 14 -42.6955 15 -42.6110 16 -42.9587 17 -98.0434 18 -98.7596 19 -98.6996 20 -98.1560 21 -98.0434 22 -98.5123 23 -98.7693 24 -98.7596 25 -98.6996 26 -98.1560 27 -98.8628 28 -98.5123 29 -98.7693 30 -98.5196 31 -98.8628 32 -98.5196 33 -77.6525 34 -77.8536 35 -77.8713 36 -77.1858 37 -78.8458 38 -77.6525 39 -78.0733 40 -78.4363 41 -78.2506 42 -78.4286 43 -77.6805 44 -78.2853 45 -78.3450 46 -77.4836 47 -78.3692 48 -78.0136 49 -77.9896 50 -77.8536 51 -78.2529 52 -78.3423 53 -77.8713 54 -78.1710 55 -78.5332 56 -78.3047 57 -78.2834 58 -77.8223 59 -77.1858 60 -77.8304 61 -78.0848 62 -78.5452 63 -78.5759 64 -78.8361 65 -78.5933 66 -78.4105 67 -78.4250 68 -78.1866 69 -78.8458 70 -78.7849 71 -79.1859 72 -78.5547 73 -78.6495 74 -78.8981 75 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154 -42.0069 155 -41.7773 156 -41.2662 157 -42.6075 158 -42.0328 159 -42.4065 160 -42.1491 161 -42.0542 162 -42.4314 163 -41.5776 164 -42.1037 165 -42.8526 166 -42.1122 167 -42.0669 168 -41.8408 169 -41.6335 170 -42.2686 171 -41.8705 172 -42.5732 173 -42.1986 174 -42.2210 175 -41.4659 176 -43.0499 177 -42.1021 178 -40.9290 179 -41.8512 180 -42.0688 181 -41.3752 182 -41.8016 183 -41.5915 184 -42.3712 185 -42.3607 186 -42.2986 187 -41.7360 188 -41.8590 189 -41.8469 190 -42.4163 191 -42.0069 192 -41.7773 193 -41.2662 194 -42.5047 195 -42.0328 196 -42.4065 197 -42.5941 198 -42.0542 199 -42.4314 200 -42.7396 201 -41.5776 202 -42.1037 203 -42.8526 204 -42.1682 205 -42.1122 206 -42.0669 207 -41.8408 208 -41.9452 209 -41.6335 210 -42.1948 211 -42.2686 212 -42.2469 213 -42.5732 214 -42.2210 215 -41.4659 216 -43.0499 217 -42.1021 218 -40.9290 219 -41.8016 220 -42.2986 221 -42.4163 222 -42.5047 223 -42.5941 224 -42.7396 225 -42.1682 226 -41.9452 227 -42.1948 228 -42.2469 229 -39.1687 230 -38.5425 231 -38.7455 232 -38.6738 233 -38.7696 234 -39.1687 235 -39.0254 236 -38.5425 237 -38.7659 238 -38.7456 239 -38.6738 240 -38.7696 241 -38.7675 242 -39.0254 243 -38.7659 244 -38.7675 245 -96.5180 246 -96.3411 247 -96.9424 248 -96.6626 249 -96.7193 250 -96.5180 251 -97.3734 252 -96.3411 253 -97.2406 254 -96.9424 255 -96.6626 256 -96.7193 257 -96.0834 258 -97.3734 259 -97.2406 260 -96.0834 E-fermi : -3.3515 XC(G=0): -4.1965 alpha+bet : -3.4415 Fermi energy: -3.3515070642 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8744 2.00000 2 -31.8744 2.00000 3 -31.7448 2.00000 4 -31.7448 2.00000 5 -31.5044 2.00000 6 -31.5044 2.00000 7 -31.4997 2.00000 8 -31.4997 2.00000 9 -31.4932 2.00000 10 -31.4932 2.00000 11 -31.4731 2.00000 12 -31.4731 2.00000 13 -31.3936 2.00000 14 -31.3936 2.00000 15 -31.2633 2.00000 16 -31.2633 2.00000 17 -27.2484 2.00000 18 -27.2484 2.00000 19 -27.1893 2.00000 20 -27.1893 2.00000 21 -27.1513 2.00000 22 -27.1513 2.00000 23 -27.0378 2.00000 24 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-8.4549 2.00000 316 -8.4511 2.00000 317 -8.3996 2.00000 318 -8.3754 2.00000 319 -8.3631 2.00000 320 -8.3581 2.00000 321 -8.2530 2.00000 322 -8.2498 2.00000 323 -8.1863 2.00000 324 -8.1816 2.00000 325 -8.1524 2.00000 326 -8.1367 2.00000 327 -8.0976 2.00000 328 -8.0934 2.00000 329 -8.0417 2.00000 330 -8.0410 2.00000 331 -8.0195 2.00000 332 -8.0181 2.00000 333 -8.0092 2.00000 334 -8.0019 2.00000 335 -7.6075 2.00000 336 -7.6046 2.00000 337 -7.5203 2.00000 338 -7.5045 2.00000 339 -7.4880 2.00000 340 -7.4846 2.00000 341 -7.4448 2.00000 342 -7.4447 2.00000 343 -7.3240 2.00000 344 -7.3168 2.00000 345 -7.2650 2.00000 346 -7.2601 2.00000 347 -7.2378 2.00000 348 -7.2307 2.00000 349 -7.2112 2.00000 350 -7.2041 2.00000 351 -7.1589 2.00000 352 -7.1587 2.00000 353 -7.1356 2.00000 354 -7.1287 2.00000 355 -7.1198 2.00000 356 -7.1183 2.00000 357 -7.1008 2.00000 358 -7.0910 2.00000 359 -7.0552 2.00000 360 -7.0538 2.00000 361 -7.0283 2.00000 362 -7.0254 2.00000 363 -7.0205 2.00000 364 -7.0170 2.00000 365 -6.9861 2.00000 366 -6.9720 2.00000 367 -6.9404 2.00000 368 -6.9275 2.00000 369 -6.8794 2.00000 370 -6.8762 2.00000 371 -6.8600 2.00000 372 -6.8598 2.00000 373 -6.8489 2.00000 374 -6.8334 2.00000 375 -6.8200 2.00000 376 -6.8144 2.00000 377 -6.7954 2.00000 378 -6.7775 2.00000 379 -6.7273 2.00000 380 -6.7231 2.00000 381 -6.7128 2.00000 382 -6.6727 2.00000 383 -6.6611 2.00000 384 -6.6582 2.00000 385 -6.6460 2.00000 386 -6.6458 2.00000 387 -6.6203 2.00000 388 -6.6129 2.00000 389 -6.6035 2.00000 390 -6.5978 2.00000 391 -6.5290 2.00000 392 -6.5257 2.00000 393 -6.5065 2.00000 394 -6.5016 2.00000 395 -6.4651 2.00000 396 -6.4564 2.00000 397 -6.4535 2.00000 398 -6.4523 2.00000 399 -6.4419 2.00000 400 -6.4340 2.00000 401 -6.4177 2.00000 402 -6.4162 2.00000 403 -6.4054 2.00000 404 -6.3974 2.00000 405 -6.3346 2.00000 406 -6.3341 2.00000 407 -6.2982 2.00000 408 -6.2890 2.00000 409 -6.2608 2.00000 410 -6.2468 2.00000 411 -6.2136 2.00000 412 -6.1998 2.00000 413 -6.1543 2.00000 414 -6.1513 2.00000 415 -6.1113 2.00000 416 -6.0694 2.00000 417 -6.0563 2.00000 418 -6.0510 2.00000 419 -6.0131 2.00000 420 -6.0013 2.00000 421 -5.9701 2.00000 422 -5.9681 2.00000 423 -5.9425 2.00000 424 -5.9411 2.00000 425 -5.9068 2.00000 426 -5.9056 2.00000 427 -5.8946 2.00000 428 -5.8889 2.00000 429 -5.8704 2.00000 430 -5.8689 2.00000 431 -5.8668 2.00000 432 -5.8663 2.00000 433 -5.8552 2.00000 434 -5.8454 2.00000 435 -5.8378 2.00000 436 -5.8345 2.00000 437 -5.8262 2.00000 438 -5.8234 2.00000 439 -5.7736 2.00000 440 -5.7649 2.00000 441 -5.7347 2.00000 442 -5.7325 2.00000 443 -5.5992 2.00000 444 -5.5909 2.00000 445 -5.5692 2.00000 446 -5.5689 2.00000 447 -5.4848 2.00000 448 -5.4802 2.00000 449 -5.4565 2.00000 450 -5.4525 2.00000 451 -5.4521 2.00000 452 -5.4471 2.00000 453 -5.4378 2.00000 454 -5.4372 2.00000 455 -5.4332 2.00000 456 -5.4328 2.00000 457 -5.4071 2.00000 458 -5.4057 2.00000 459 -5.3676 2.00000 460 -5.3611 2.00000 461 -5.2117 2.00000 462 -5.2103 2.00000 463 -5.1631 2.00000 464 -5.1578 2.00000 465 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2577074 Edisp (eV): -20.71640 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311092.65532314192.75497************ 983.46886 1891.29674 890.15900 Hartree329984.34979332031.07564************ 765.58150 1474.05097 633.75370 E(xc) -5018.77894 -5013.48997 -5019.55488 1.36874 1.86858 1.19560 Local ************************630443.27343 -1681.66080 -3289.07884 -1509.92421 n-local -1367.79471 -1362.54248 -1378.12574 -1.17293 8.61457 -1.12431 augment 324.33612 314.50988 325.59683 -3.68836 -3.94433 -0.05773 Kinetic 20553.22571 20346.41220 20547.86000 -57.22949 -83.90935 -14.54294 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.71958 -23.01874 -20.83582 0.59055 1.02592 0.69939 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6.65033 14.11412 0.001672 -0.002677 0.003124 1.90389 19.01590 11.17152 -0.000702 0.000595 -0.003475 5.77066 2.54613 18.93312 0.000484 0.001957 -0.002055 7.80081 20.65746 9.17844 0.003724 -0.000478 0.000843 -0.79454 17.42683 16.66320 -0.000812 0.000554 0.000371 3.67611 22.65796 10.29749 0.004021 -0.000146 0.006304 2.79990 15.68518 15.34432 0.005639 -0.001973 -0.001305 4.74988 19.38328 14.11412 0.001672 -0.002677 0.003124 2.95844 6.28295 11.17152 -0.000702 0.000595 -0.003475 4.71610 15.27909 18.93312 0.000484 0.001957 -0.002055 1.84547 12.68646 18.99537 -0.002304 0.001192 0.002188 0.26001 4.69388 16.66320 -0.000812 0.000554 0.000371 3.85446 2.95222 15.34432 0.005639 -0.001973 -0.001305 0.79091 25.41941 18.99537 -0.002304 0.001192 0.002188 1.62524 9.72530 10.33333 0.002958 -0.000124 0.001666 7.71120 10.27546 11.24197 0.000972 0.001358 -0.000272 3.06290 5.99929 15.65610 0.007662 -0.000686 -0.003458 4.66175 19.66722 9.60110 0.003250 -0.004862 0.007371 2.85889 3.60446 18.39489 -0.006379 0.003103 -0.005135 0.57068 22.45825 10.33333 0.002958 -0.000124 0.001666 5.97074 16.15925 15.52444 0.000464 0.002579 0.004054 6.65664 23.00841 11.24197 0.000972 0.001358 -0.000272 -0.15133 14.90726 14.52072 0.001068 0.005232 0.006025 2.00834 18.73225 15.65610 0.007662 -0.000686 -0.003458 5.71630 6.93426 9.60110 0.003250 -0.004862 0.007371 1.80433 16.33741 18.39489 -0.006379 0.003103 -0.005135 4.57598 12.04777 20.02283 0.001218 0.001055 0.001562 7.02530 3.42630 15.52444 0.000464 0.002579 0.004054 0.90323 2.17430 14.52072 0.001068 0.005232 0.006025 3.52142 24.78073 20.02283 0.001218 0.001055 0.001562 ----------------------------------------------------------------------------------- total drift: -0.017898 -0.076667 0.032427 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8399212303 eV energy without entropy= -1371.8399212303 energy(sigma->0) = -1371.83992123 d Force = 0.6179554E-03[ 0.139E-03, 0.110E-02] d Energy = 0.6216333E-03-0.368E-05 d Force = 0.1326411E+02[ 0.133E+02, 0.133E+02] d Ewald = 0.1326412E+02-0.187E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.4176936E-03 (-0.8927216E-02) number of electron 1119.9999943 magnetization augmentation part 70.0643139 magnetization free energy = -0.135112394350E+04 energy without entropy= -0.135112394350E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2005472E-03 (-0.2278089E-03) number of electron 1119.9999943 magnetization augmentation part 70.0637057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0363 1.0363 free energy = -0.135112414405E+04 energy without entropy= -0.135112414405E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1371375E-04 (-0.5966725E-05) number of electron 1119.9999943 magnetization augmentation part 70.0640410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4406 1.0676 1.8137 free energy = -0.135112413034E+04 energy without entropy= -0.135112413034E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.9227369E-06 (-0.3288874E-05) number of electron 1119.9999943 magnetization augmentation part 70.0640410 magnetization free energy = -0.135112412941E+04 energy without entropy= -0.135112412941E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3478 2 -42.7106 3 -43.3478 4 -42.7254 5 -42.8643 6 -43.0085 7 -42.6952 8 -42.7106 9 -42.6113 10 -42.7254 11 -42.8643 12 -42.9596 13 -43.0085 14 -42.6952 15 -42.6113 16 -42.9596 17 -98.0430 18 -98.7606 19 -98.6989 20 -98.1533 21 -98.0430 22 -98.5112 23 -98.7691 24 -98.7606 25 -98.6989 26 -98.1533 27 -98.8630 28 -98.5112 29 -98.7691 30 -98.5195 31 -98.8630 32 -98.5195 33 -77.6510 34 -77.8507 35 -77.8727 36 -77.1887 37 -78.8472 38 -77.6510 39 -78.0709 40 -78.4364 41 -78.2514 42 -78.4322 43 -77.6812 44 -78.2855 45 -78.3431 46 -77.4791 47 -78.3711 48 -78.0109 49 -77.9891 50 -77.8507 51 -78.2533 52 -78.3424 53 -77.8727 54 -78.1713 55 -78.5309 56 -78.3059 57 -78.2836 58 -77.8214 59 -77.1887 60 -77.8314 61 -78.0856 62 -78.5451 63 -78.5756 64 -78.8358 65 -78.5945 66 -78.4119 67 -78.4241 68 -78.1850 69 -78.8472 70 -78.7861 71 -79.1859 72 -78.5561 73 -78.6497 74 -78.8978 75 -78.1511 76 -78.0709 77 -78.4364 78 -78.1166 79 -78.2514 80 -78.4322 81 -77.6812 82 -78.4488 83 -78.2855 84 -78.3431 85 -77.4791 86 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-.262E-03 ----------------------------------------------------------------------------------------------- 0.140E+03 -.109E+03 -.941E+02 0.276E-11 0.310E-11 -.143E-10 -.140E+03 0.109E+03 0.941E+02 0.196E-01 -.197E-01 -.253E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.34017 15.12955 10.28021 -0.011184 0.016746 0.005720 -0.39097 6.25990 12.67939 -0.000696 -0.002699 -0.003445 2.39473 2.39659 10.28021 -0.011184 0.016746 0.005720 1.53548 10.09006 15.98559 -0.000385 0.005635 0.000142 5.86390 15.37155 9.77180 -0.004665 0.009378 -0.007326 8.43843 7.56381 18.83089 -0.004782 0.000670 -0.010443 3.73414 12.77313 12.81279 -0.002933 0.001779 -0.006768 -1.44553 18.99286 12.67939 -0.000696 -0.002699 -0.003445 8.09527 13.97278 18.89254 -0.003334 0.007624 -0.009287 0.48092 22.82301 15.98559 -0.000385 0.005635 0.000142 6.91846 2.63859 9.77180 -0.004665 0.009378 -0.007326 6.22983 10.21796 15.92428 0.006436 -0.003252 0.002784 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0.008893 3.17540 25.41287 10.83206 -0.008326 -0.001319 0.009217 4.36785 10.76910 13.07433 0.000122 -0.008471 0.004522 3.28708 14.82180 12.70887 -0.001895 -0.007975 0.010289 3.24376 0.74634 9.73037 0.012843 -0.014626 -0.004123 2.45875 9.67765 14.16560 0.005143 -0.004957 -0.003380 5.08619 15.98641 11.52237 -0.006030 0.010995 0.009824 8.67092 6.76263 14.65299 -0.006697 -0.008799 0.012726 -0.87825 18.38176 10.74082 -0.005742 0.000252 -0.006704 8.77808 3.27867 18.78659 0.000928 0.005538 0.003010 2.68776 24.72605 8.55926 -0.015903 -0.009413 -0.008355 4.01187 8.38981 12.78490 -0.000826 0.005223 0.005960 3.58856 17.21503 12.99029 0.010917 -0.000550 -0.003982 1.77689 12.17846 12.41364 0.004467 0.002017 0.004021 7.61648 7.36539 11.94055 0.003594 -0.000693 0.005605 0.17320 17.85212 13.38704 -0.005760 0.003241 0.001081 7.91650 1.10470 20.56274 -0.010728 -0.002507 0.003800 2.30177 8.57501 17.13653 0.007761 -0.006447 -0.007720 5.55356 16.88796 8.44839 0.009651 -0.006124 0.004008 2.06922 5.99780 20.39458 0.005177 0.007012 -0.007835 7.81558 0.85308 10.24084 0.000228 -0.011640 -0.000107 6.84330 11.00522 14.05425 -0.003630 -0.001078 -0.002719 -0.20109 14.56603 11.44250 -0.002189 0.001490 0.003998 0.89144 7.84415 12.54654 0.002058 0.002924 0.005388 6.92448 17.40018 12.93580 -0.002516 0.002017 0.002373 1.04577 1.57835 20.41980 0.003892 -0.007437 -0.004644 2.03887 7.28027 8.63364 0.002718 -0.000271 0.000938 3.66268 21.98373 14.94534 -0.004048 -0.001718 -0.006754 3.81872 3.60273 10.89316 -0.003530 0.002726 -0.009524 2.96465 11.35194 16.70706 0.001160 -0.000913 -0.004033 -1.06963 21.67732 15.22046 0.003042 0.001810 0.008869 8.73620 3.49386 10.26207 -0.002288 0.001071 -0.002251 -0.82055 16.83959 20.82675 -0.018316 -0.000264 -0.004636 7.88922 11.08749 16.84101 0.001889 0.001070 0.003141 6.20951 21.15049 15.72870 0.001506 -0.006063 -0.000348 1.38686 3.93721 9.50372 -0.000976 -0.000640 -0.002864 6.34432 16.71930 20.65750 0.006413 0.004780 -0.002273 0.46613 10.54105 17.78379 -0.004191 0.005667 -0.000547 -1.60641 20.04781 16.95235 -0.002160 0.002155 -0.002042 -0.48352 5.11914 8.46664 0.000980 -0.005716 0.014260 7.61154 18.35442 19.31784 0.002382 -0.012037 0.008893 8.04983 9.61744 18.78656 -0.002882 -0.008090 0.008839 3.31329 23.50206 13.07433 0.000122 -0.008471 0.004522 4.34164 2.08885 12.70887 -0.001895 -0.007975 0.010289 3.21059 12.84167 14.80007 0.000343 -0.002329 0.010478 1.40420 22.41061 14.16560 0.005143 -0.004957 -0.003380 6.14075 3.25345 11.52237 -0.006030 0.010995 0.009824 5.18683 12.06060 16.03645 0.002701 -0.001327 -0.004427 7.61636 19.49558 14.65299 -0.006697 -0.008799 0.012726 0.17631 5.64881 10.74082 -0.005742 0.000252 -0.006704 7.72352 16.01163 18.78659 0.000928 0.005538 0.003010 8.55046 11.96639 19.01995 0.004045 -0.006873 -0.001718 2.95731 21.12277 12.78490 -0.000826 0.005223 0.005960 4.64312 4.48208 12.99029 0.010917 -0.000550 -0.003982 3.63415 13.66082 17.02294 -0.001025 0.000671 -0.001413 0.72233 24.91142 12.41364 0.004467 0.002017 0.004021 5.71483 13.41054 13.27984 0.004403 0.003792 0.001259 5.39282 20.04794 18.82728 0.000910 -0.001057 0.004056 -0.32560 20.65927 19.50231 -0.000832 0.006207 -0.000653 6.56192 20.09834 11.94055 0.003594 -0.000693 0.005605 1.22776 5.11916 13.38704 -0.005760 0.003241 0.001081 6.86194 13.83766 20.56274 -0.010728 -0.002507 0.003800 0.01484 14.19113 17.50147 0.008129 0.005676 -0.005396 1.24721 21.30796 17.13653 0.007761 -0.006447 -0.007720 6.60811 4.15500 8.44839 0.009651 -0.006124 0.004008 1.01466 18.73075 20.39458 0.005177 0.007012 -0.007835 5.48972 9.76174 17.86052 -0.000403 -0.003096 -0.007946 5.78874 23.73817 14.05425 -0.003630 -0.001078 -0.002719 0.85347 1.83307 11.44250 -0.002189 0.001490 0.003998 0.44671 11.65201 15.02414 -0.000636 0.002658 0.005620 -0.16312 20.57711 12.54654 0.002058 0.002924 0.005388 7.97904 4.66722 12.93580 -0.002516 0.002017 0.002373 -0.00879 14.31130 20.41980 0.003892 -0.007437 -0.004644 6.70323 13.83518 17.42264 0.007384 -0.001479 0.006054 0.98431 20.01323 8.63364 0.002718 -0.000271 0.000938 4.53608 17.85970 17.64133 -0.007636 -0.001811 -0.004400 1.91009 24.08489 16.70706 0.001160 -0.000913 -0.004033 6.83466 23.82044 16.84101 0.001889 0.001070 0.003141 -0.58843 23.27401 17.78379 -0.004191 0.005667 -0.000547 6.99527 22.35040 18.78656 -0.002882 -0.008090 0.008839 4.26514 0.10872 14.80007 0.000343 -0.002329 0.010478 4.13227 24.79356 16.03645 0.002701 -0.001327 -0.004427 7.49590 24.69935 19.01995 0.004045 -0.006873 -0.001718 4.68871 0.92787 17.02294 -0.001025 0.000671 -0.001413 6.76939 0.67758 13.27984 0.004403 0.003792 0.001259 6.44738 7.31499 18.82728 0.000910 -0.001057 0.004056 0.72896 7.92632 19.50231 -0.000832 0.006207 -0.000653 1.06940 1.45817 17.50147 0.008129 0.005676 -0.005396 4.43516 22.49470 17.86052 -0.000403 -0.003096 -0.007946 -0.60785 24.38497 15.02414 -0.000636 0.002658 0.005620 7.75779 1.10223 17.42264 0.007384 -0.001479 0.006054 5.59063 5.12675 17.64133 -0.007636 -0.001811 -0.004400 7.60501 13.33974 10.66013 0.005695 0.002298 0.002128 6.05624 13.00273 10.61551 -0.011250 -0.005901 -0.004216 1.65344 11.60757 11.61667 -0.000640 -0.002340 0.000607 1.34619 11.69177 13.14686 -0.004144 0.001132 -0.005339 6.96971 7.08637 11.22954 -0.003802 0.004781 0.003261 0.80114 18.20623 14.07812 -0.001442 -0.002049 0.000311 7.13742 0.45780 20.53004 0.001399 -0.007836 -0.003075 7.67521 8.36749 11.83809 -0.001934 -0.000165 -0.002179 0.03062 16.90191 13.61875 0.002440 0.005396 0.005283 7.62254 1.95516 20.95618 0.005765 0.002302 -0.001106 2.60110 7.75165 16.67077 0.001615 -0.007476 -0.012505 5.01588 17.65219 8.77667 -0.003205 0.005815 0.004627 2.56837 5.50305 19.70639 0.002362 -0.000526 0.002762 1.68878 8.28708 17.85219 0.014965 0.000957 0.000157 6.43332 17.30707 8.24837 -0.007086 -0.002162 0.002226 1.39192 5.31773 20.68257 0.000589 0.001963 -0.000935 8.65956 0.60679 10.66013 0.005695 0.002298 0.002128 7.48966 10.69978 13.36381 0.005473 0.001632 -0.004174 -0.96068 15.18759 11.25878 0.005250 0.004710 -0.007854 7.11080 0.26978 10.61551 -0.011250 -0.005901 -0.004216 5.97304 10.88331 13.56692 -0.001988 0.004983 0.001590 -0.12469 14.45606 12.42526 -0.000477 0.003536 0.002159 1.05517 8.49105 11.79218 -0.006094 0.001694 0.001669 6.72606 17.00040 13.82028 0.000985 0.001714 0.003136 0.61771 1.16011 21.19024 0.005437 0.008188 -0.005866 1.20011 8.33289 13.34108 0.000795 0.000449 -0.003657 6.33502 16.92564 12.29918 0.002417 0.003114 -0.004036 0.95737 2.56451 20.59592 -0.005737 -0.005955 0.006011 2.14204 8.20601 8.97506 -0.001582 0.003019 0.000149 2.68790 7.16880 7.91905 -0.001993 0.000781 0.002395 0.59889 24.34052 11.61667 -0.000640 -0.002340 0.000607 5.78399 14.24833 13.77859 -0.005959 -0.002058 0.003281 0.29163 24.42472 13.14686 -0.004144 0.001132 -0.005339 6.29418 12.75946 13.74369 0.006212 0.004375 -0.005286 5.07612 19.18103 18.42974 0.000416 0.003277 -0.003113 -0.07835 21.48745 19.94258 -0.001876 -0.006002 0.002578 4.82183 20.75564 18.45418 0.003604 0.002011 -0.000227 0.25877 19.86515 19.89347 0.002184 0.000845 0.001135 5.91515 19.81933 11.22954 -0.003802 0.004781 0.003261 1.85569 5.47327 14.07812 -0.001442 -0.002049 0.000311 6.08286 13.19075 20.53004 0.001399 -0.007836 -0.003075 0.62793 14.95286 17.76166 -0.009527 -0.006648 -0.000695 6.62065 21.10045 11.83809 -0.001934 -0.000165 -0.002179 1.08518 4.16896 13.61875 0.002440 0.005396 0.005283 6.56798 14.68812 20.95618 0.005765 0.002302 -0.001106 -0.17603 14.31453 16.53822 -0.008627 -0.005003 -0.001159 1.54654 20.48461 16.67077 0.001615 -0.007476 -0.012505 6.07043 4.91924 8.77667 -0.003205 0.005815 0.004627 1.51381 18.23601 19.70639 0.002362 -0.000526 0.002762 4.73555 10.30756 18.17841 -0.009903 -0.006897 -0.022776 0.63422 21.02003 17.85219 0.014965 0.000957 0.000157 7.48788 4.57411 8.24837 -0.007086 -0.002162 0.002226 0.33736 18.05068 20.68257 0.000589 0.001963 -0.000935 6.22338 9.95740 18.49273 -0.024840 0.013837 0.004653 6.43510 23.43273 13.36381 0.005473 0.001632 -0.004174 0.09388 2.45464 11.25878 0.005250 0.004710 -0.007854 -0.47458 11.58230 15.36452 0.005618 0.003074 0.005253 4.91848 23.61626 13.56692 -0.001988 0.004983 0.001590 0.92986 1.72310 12.42526 -0.000477 0.003536 0.002159 0.67449 12.60458 15.04324 0.002288 0.000987 -0.001407 0.00061 21.22400 11.79218 -0.006094 0.001694 0.001669 7.78062 4.26745 13.82028 0.000985 0.001714 0.003136 -0.43685 13.89307 21.19024 0.005437 0.008188 -0.005866 6.58542 14.58295 16.78554 0.000928 -0.008720 0.001871 0.14555 21.06584 13.34108 0.000795 0.000449 -0.003657 7.38958 4.19268 12.29918 0.002417 0.003114 -0.004036 -0.09719 15.29746 20.59592 -0.005737 -0.005955 0.006011 6.22264 13.06719 17.02072 0.003520 0.012356 -0.004980 1.08749 20.93896 8.97506 -0.001582 0.003019 0.000149 5.06016 17.48077 16.89181 0.010304 -0.000020 0.000991 1.63334 19.90176 7.91905 -0.001993 0.000781 0.002395 3.62401 17.99123 17.29688 -0.002496 -0.001007 0.000378 6.83854 1.51538 13.77859 -0.005959 -0.002058 0.003281 7.34874 0.02651 13.74369 0.006212 0.004375 -0.005286 6.13068 6.44808 18.42974 0.000416 0.003277 -0.003113 0.97620 8.75450 19.94258 -0.001876 -0.006002 0.002578 5.87638 8.02268 18.45418 0.003604 0.002011 -0.000227 1.31333 7.13220 19.89347 0.002184 0.000845 0.001135 1.68248 2.21991 17.76166 -0.009527 -0.006648 -0.000695 0.87853 1.58157 16.53822 -0.008627 -0.005003 -0.001159 3.68099 23.04052 18.17841 -0.009903 -0.006897 -0.022776 5.16882 22.69036 18.49273 -0.024840 0.013837 0.004653 -1.52914 24.31526 15.36452 0.005618 0.003074 0.005253 -0.38007 25.33753 15.04324 0.002288 0.000987 -0.001407 7.63997 1.84999 16.78554 0.000928 -0.008720 0.001871 7.27719 0.33423 17.02072 0.003520 0.012356 -0.004980 6.11472 4.74781 16.89181 0.010304 -0.000020 0.000991 4.67856 5.25828 17.29688 -0.002496 -0.001007 0.000378 8.85528 7.92437 9.17839 0.003962 -0.000729 0.000871 4.73077 9.92515 10.29770 0.004174 0.000114 0.006071 5.80453 6.65038 14.11446 0.001865 -0.002814 0.003191 1.90381 19.01615 11.17133 -0.000708 0.000580 -0.003712 5.77084 2.54622 18.93318 0.000682 0.002480 -0.001628 7.80072 20.65732 9.17839 0.003962 -0.000729 0.000871 -0.79447 17.42674 16.66338 -0.000384 0.000208 0.000441 3.67621 22.65811 10.29770 0.004174 0.000114 0.006071 2.80003 15.68512 15.34448 0.005795 -0.002215 -0.000594 4.74997 19.38333 14.11446 0.001865 -0.002814 0.003191 2.95837 6.28320 11.17133 -0.000708 0.000580 -0.003712 4.71628 15.27918 18.93318 0.000682 0.002480 -0.001628 1.84548 12.68656 18.99550 -0.001283 0.001390 0.002532 0.26009 4.69378 16.66338 -0.000384 0.000208 0.000441 3.85459 2.95216 15.34448 0.005795 -0.002215 -0.000594 0.79092 25.41951 18.99550 -0.001283 0.001390 0.002532 1.62538 9.72547 10.33327 0.003026 0.000185 0.001155 7.71123 10.27539 11.24187 0.001280 0.000718 0.000135 3.06309 5.99926 15.65608 0.007383 -0.000310 -0.003047 4.66171 19.66713 9.60101 0.002619 -0.004169 0.006783 2.85883 3.60441 18.39480 -0.006083 0.003139 -0.004827 0.57082 22.45843 10.33327 0.003026 0.000185 0.001155 5.97075 16.15953 15.52457 0.000743 0.001558 0.003784 6.65667 23.00835 11.24187 0.001280 0.000718 0.000135 -0.15116 14.90750 14.52061 0.000945 0.004328 0.004952 2.00853 18.73221 15.65608 0.007383 -0.000310 -0.003047 5.71627 6.93417 9.60101 0.002619 -0.004169 0.006783 1.80427 16.33737 18.39480 -0.006083 0.003139 -0.004827 4.57614 12.04777 20.02305 0.000141 0.001129 0.001002 7.02531 3.42657 15.52457 0.000743 0.001558 0.003784 0.90340 2.17454 14.52061 0.000945 0.004328 0.004952 3.52158 24.78073 20.02305 0.000141 0.001129 0.001002 ----------------------------------------------------------------------------------- total drift: -0.036623 -0.084938 0.018186 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8404796559 eV energy without entropy= -1371.8404796559 energy(sigma->0) = -1371.84047966 d Force = 0.5389317E-03[ 0.361E-03, 0.717E-03] d Energy = 0.5584256E-03-0.195E-04 d Force = 0.1187709E+01[ 0.119E+01, 0.119E+01] d Ewald = 0.1187709E+01-0.452E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000558 1 .order -0.000539 -0.000717 -0.000361 (g-gl).g = 0.183E-02 g.g = 0.243E-02 gl.gl = 0.278E-02 g(Force) = 0.243E-02 g(Stress)= 0.000E+00 ortho = 0.272E-03 gamma = 0.65881 trial = 0.27505 opt step = 0.55365 (harmonic = 0.55365) maximal distance =0.00156857 next E = -1371.840643 (d E = -0.00072) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.9436184E-04 (-0.9199561E-02) number of electron 1119.9999943 magnetization augmentation part 70.0663135 magnetization free energy = -0.135112422470E+04 energy without entropy= -0.135112422470E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2042395E-03 (-0.2350884E-03) number of electron 1119.9999943 magnetization augmentation part 70.0656051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 1.0528 free energy = -0.135112442894E+04 energy without entropy= -0.135112442894E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1543251E-04 (-0.6432516E-05) number of electron 1119.9999943 magnetization augmentation part 70.0659725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 1.0615 1.8252 free energy = -0.135112441351E+04 energy without entropy= -0.135112441351E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1702589E-05 (-0.3619330E-05) number of electron 1119.9999943 magnetization augmentation part 70.0659725 magnetization free energy = -0.135112441180E+04 energy without entropy= -0.135112441180E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3474 2 -42.7113 3 -43.3474 4 -42.7271 5 -42.8650 6 -43.0095 7 -42.6948 8 -42.7113 9 -42.6117 10 -42.7271 11 -42.8650 12 -42.9602 13 -43.0095 14 -42.6948 15 -42.6117 16 -42.9602 17 -98.0429 18 -98.7617 19 -98.6986 20 -98.1512 21 -98.0429 22 -98.5106 23 -98.7690 24 -98.7617 25 -98.6986 26 -98.1512 27 -98.8633 28 -98.5106 29 -98.7690 30 -98.5194 31 -98.8633 32 -98.5194 33 -77.6496 34 -77.8479 35 -77.8744 36 -77.1913 37 -78.8485 38 -77.6496 39 -78.0688 40 -78.4367 41 -78.2525 42 -78.4361 43 -77.6819 44 -78.2852 45 -78.3414 46 -77.4744 47 -78.3735 48 -78.0080 49 -77.9882 50 -77.8479 51 -78.2538 52 -78.3429 53 -77.8744 54 -78.1714 55 -78.5279 56 -78.3073 57 -78.2839 58 -77.8205 59 -77.1913 60 -77.8323 61 -78.0869 62 -78.5451 63 -78.5753 64 -78.8358 65 -78.5956 66 -78.4134 67 -78.4233 68 -78.1832 69 -78.8485 70 -78.7873 71 -79.1861 72 -78.5577 73 -78.6502 74 -78.8975 75 -78.1513 76 -78.0688 77 -78.4367 78 -78.1165 79 -78.2525 80 -78.4361 81 -77.6819 82 -78.4498 83 -78.2852 84 -78.3414 85 -77.4744 86 -78.3779 87 -78.3735 88 -78.0080 89 -77.9882 90 -78.4934 91 -78.2538 92 -78.3429 93 -78.1287 94 -78.1714 95 -78.5279 96 -78.2399 97 -78.3074 98 -78.2839 99 -77.8205 100 -78.3495 101 -77.8323 102 -78.0869 103 -77.8604 104 -78.5451 105 -78.8014 106 -78.4330 107 -78.8912 108 -78.5753 109 -78.8358 110 -78.5956 111 -78.7403 112 -78.4134 113 -78.4233 114 -78.1832 115 -79.0882 116 -78.7873 117 -79.1861 118 -79.1328 119 -78.5577 120 -78.6502 121 -78.8975 122 -78.6572 123 -78.1513 124 -78.6515 125 -78.1165 126 -78.4498 127 -78.3779 128 -78.4934 129 -78.1287 130 -78.2399 131 -78.3495 132 -77.8604 133 -78.8014 134 -78.4330 135 -78.8912 136 -78.7403 137 -79.0882 138 -79.1328 139 -78.6572 140 -78.6515 141 -42.6159 142 -42.1563 143 -41.8666 144 -42.1963 145 -41.8576 146 -42.0694 147 -41.3817 148 -41.5818 149 -42.3681 150 -42.3670 151 -41.7398 152 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2.00000 170 -14.9838 2.00000 171 -14.9534 2.00000 172 -14.9534 2.00000 173 -14.9391 2.00000 174 -14.9391 2.00000 175 -14.9269 2.00000 176 -14.9268 2.00000 177 -14.9080 2.00000 178 -14.9080 2.00000 179 -14.8823 2.00000 180 -14.8823 2.00000 181 -14.8802 2.00000 182 -14.8802 2.00000 183 -14.7965 2.00000 184 -14.7965 2.00000 185 -14.7656 2.00000 186 -14.7656 2.00000 187 -14.6781 2.00000 188 -14.6781 2.00000 189 -13.2175 2.00000 190 -13.2171 2.00000 191 -13.1488 2.00000 192 -13.1478 2.00000 193 -13.0006 2.00000 194 -12.9976 2.00000 195 -12.8535 2.00000 196 -12.8385 2.00000 197 -12.7634 2.00000 198 -12.7400 2.00000 199 -12.5837 2.00000 200 -12.5809 2.00000 201 -12.4515 2.00000 202 -12.4484 2.00000 203 -12.3436 2.00000 204 -12.3369 2.00000 205 -11.8153 2.00000 206 -11.8152 2.00000 207 -11.7959 2.00000 208 -11.7954 2.00000 209 -11.6472 2.00000 210 -11.6458 2.00000 211 -11.5787 2.00000 212 -11.5714 2.00000 213 -11.5283 2.00000 214 -11.5204 2.00000 215 -11.4043 2.00000 216 -11.4042 2.00000 217 -11.3731 2.00000 218 -11.3717 2.00000 219 -11.3631 2.00000 220 -11.3589 2.00000 221 -11.2787 2.00000 222 -11.2777 2.00000 223 -11.2053 2.00000 224 -11.2036 2.00000 225 -11.1835 2.00000 226 -11.1784 2.00000 227 -11.1604 2.00000 228 -11.1594 2.00000 229 -11.1185 2.00000 230 -11.1126 2.00000 231 -11.0540 2.00000 232 -11.0528 2.00000 233 -11.0059 2.00000 234 -11.0058 2.00000 235 -10.9771 2.00000 236 -10.9692 2.00000 237 -10.9559 2.00000 238 -10.9516 2.00000 239 -10.9352 2.00000 240 -10.9349 2.00000 241 -10.8971 2.00000 242 -10.8923 2.00000 243 -10.8571 2.00000 244 -10.8567 2.00000 245 -10.8279 2.00000 246 -10.8235 2.00000 247 -10.7848 2.00000 248 -10.7843 2.00000 249 -10.7492 2.00000 250 -10.7396 2.00000 251 -10.7330 2.00000 252 -10.7282 2.00000 253 -10.6982 2.00000 254 -10.6626 2.00000 255 -10.5725 2.00000 256 -10.5417 2.00000 257 -10.5112 2.00000 258 -10.5080 2.00000 259 -10.4806 2.00000 260 -10.4747 2.00000 261 -10.4605 2.00000 262 -10.3726 2.00000 263 -10.3669 2.00000 264 -10.3544 2.00000 265 -10.3026 2.00000 266 -10.3013 2.00000 267 -10.2872 2.00000 268 -10.2775 2.00000 269 -10.2748 2.00000 270 -10.2307 2.00000 271 -10.1587 2.00000 272 -10.1550 2.00000 273 -10.0822 2.00000 274 -10.0801 2.00000 275 -9.9953 2.00000 276 -9.9906 2.00000 277 -9.9454 2.00000 278 -9.9453 2.00000 279 -9.9349 2.00000 280 -9.9234 2.00000 281 -9.8929 2.00000 282 -9.8857 2.00000 283 -9.8551 2.00000 284 -9.8540 2.00000 285 -9.7711 2.00000 286 -9.7705 2.00000 287 -9.7552 2.00000 288 -9.7496 2.00000 289 -9.6230 2.00000 290 -9.6210 2.00000 291 -9.5349 2.00000 292 -9.5329 2.00000 293 -9.2256 2.00000 294 -9.2254 2.00000 295 -9.0544 2.00000 296 -9.0462 2.00000 297 -8.9554 2.00000 298 -8.9299 2.00000 299 -8.8831 2.00000 300 -8.8828 2.00000 301 -8.8497 2.00000 302 -8.8211 2.00000 303 -8.7210 2.00000 304 -8.7210 2.00000 305 -8.6598 2.00000 306 -8.6468 2.00000 307 -8.6416 2.00000 308 -8.6345 2.00000 309 -8.5596 2.00000 310 -8.5510 2.00000 311 -8.5453 2.00000 312 -8.5218 2.00000 313 -8.4946 2.00000 314 -8.4924 2.00000 315 -8.4544 2.00000 316 -8.4511 2.00000 317 -8.4006 2.00000 318 -8.3763 2.00000 319 -8.3655 2.00000 320 -8.3602 2.00000 321 -8.2552 2.00000 322 -8.2518 2.00000 323 -8.1888 2.00000 324 -8.1839 2.00000 325 -8.1529 2.00000 326 -8.1376 2.00000 327 -8.0980 2.00000 328 -8.0938 2.00000 329 -8.0417 2.00000 330 -8.0411 2.00000 331 -8.0214 2.00000 332 -8.0201 2.00000 333 -8.0087 2.00000 334 -8.0014 2.00000 335 -7.6092 2.00000 336 -7.6062 2.00000 337 -7.5211 2.00000 338 -7.5050 2.00000 339 -7.4890 2.00000 340 -7.4856 2.00000 341 -7.4450 2.00000 342 -7.4446 2.00000 343 -7.3252 2.00000 344 -7.3180 2.00000 345 -7.2667 2.00000 346 -7.2617 2.00000 347 -7.2377 2.00000 348 -7.2305 2.00000 349 -7.2122 2.00000 350 -7.2050 2.00000 351 -7.1595 2.00000 352 -7.1594 2.00000 353 -7.1367 2.00000 354 -7.1298 2.00000 355 -7.1206 2.00000 356 -7.1189 2.00000 357 -7.1026 2.00000 358 -7.0927 2.00000 359 -7.0556 2.00000 360 -7.0543 2.00000 361 -7.0295 2.00000 362 -7.0263 2.00000 363 -7.0215 2.00000 364 -7.0178 2.00000 365 -6.9873 2.00000 366 -6.9733 2.00000 367 -6.9423 2.00000 368 -6.9294 2.00000 369 -6.8798 2.00000 370 -6.8771 2.00000 371 -6.8605 2.00000 372 -6.8597 2.00000 373 -6.8496 2.00000 374 -6.8340 2.00000 375 -6.8208 2.00000 376 -6.8156 2.00000 377 -6.7957 2.00000 378 -6.7778 2.00000 379 -6.7280 2.00000 380 -6.7231 2.00000 381 -6.7138 2.00000 382 -6.6731 2.00000 383 -6.6619 2.00000 384 -6.6597 2.00000 385 -6.6446 2.00000 386 -6.6445 2.00000 387 -6.6207 2.00000 388 -6.6124 2.00000 389 -6.6030 2.00000 390 -6.5977 2.00000 391 -6.5281 2.00000 392 -6.5249 2.00000 393 -6.5073 2.00000 394 -6.5024 2.00000 395 -6.4656 2.00000 396 -6.4567 2.00000 397 -6.4542 2.00000 398 -6.4527 2.00000 399 -6.4431 2.00000 400 -6.4346 2.00000 401 -6.4185 2.00000 402 -6.4172 2.00000 403 -6.4055 2.00000 404 -6.3973 2.00000 405 -6.3362 2.00000 406 -6.3357 2.00000 407 -6.2977 2.00000 408 -6.2888 2.00000 409 -6.2610 2.00000 410 -6.2464 2.00000 411 -6.2136 2.00000 412 -6.2003 2.00000 413 -6.1549 2.00000 414 -6.1520 2.00000 415 -6.1125 2.00000 416 -6.0705 2.00000 417 -6.0569 2.00000 418 -6.0517 2.00000 419 -6.0143 2.00000 420 -6.0024 2.00000 421 -5.9703 2.00000 422 -5.9684 2.00000 423 -5.9439 2.00000 424 -5.9425 2.00000 425 -5.9099 2.00000 426 -5.9089 2.00000 427 -5.8952 2.00000 428 -5.8897 2.00000 429 -5.8716 2.00000 430 -5.8698 2.00000 431 -5.8674 2.00000 432 -5.8671 2.00000 433 -5.8557 2.00000 434 -5.8462 2.00000 435 -5.8383 2.00000 436 -5.8354 2.00000 437 -5.8274 2.00000 438 -5.8245 2.00000 439 -5.7745 2.00000 440 -5.7658 2.00000 441 -5.7357 2.00000 442 -5.7336 2.00000 443 -5.6002 2.00000 444 -5.5918 2.00000 445 -5.5696 2.00000 446 -5.5692 2.00000 447 -5.4856 2.00000 448 -5.4808 2.00000 449 -5.4577 2.00000 450 -5.4535 2.00000 451 -5.4534 2.00000 452 -5.4484 2.00000 453 -5.4388 2.00000 454 -5.4377 2.00000 455 -5.4335 2.00000 456 -5.4334 2.00000 457 -5.4087 2.00000 458 -5.4073 2.00000 459 -5.3694 2.00000 460 -5.3629 2.00000 461 -5.2119 2.00000 462 -5.2105 2.00000 463 -5.1633 2.00000 464 -5.1578 2.00000 465 -5.1542 2.00000 466 -5.1529 2.00000 467 -5.1396 2.00000 468 -5.1357 2.00000 469 -5.0853 2.00000 470 -5.0837 2.00000 471 -5.0687 2.00000 472 -5.0609 2.00000 473 -5.0241 2.00000 474 -5.0241 2.00000 475 -5.0080 2.00000 476 -5.0036 2.00000 477 -4.9592 2.00000 478 -4.9566 2.00000 479 -4.9391 2.00000 480 -4.9369 2.00000 481 -4.9261 2.00000 482 -4.9152 2.00000 483 -4.8948 2.00000 484 -4.8881 2.00000 485 -4.8521 2.00000 486 -4.8465 2.00000 487 -4.8343 2.00000 488 -4.8197 2.00000 489 -4.8049 2.00000 490 -4.8045 2.00000 491 -4.7954 2.00000 492 -4.7910 2.00000 493 -4.7812 2.00000 494 -4.7806 2.00000 495 -4.7371 2.00000 496 -4.7336 2.00000 497 -4.7160 2.00000 498 -4.7151 2.00000 499 -4.7049 2.00000 500 -4.7045 2.00000 501 -4.6822 2.00000 502 -4.6817 2.00000 503 -4.6716 2.00000 504 -4.6614 2.00000 505 -4.6507 2.00000 506 -4.6434 2.00000 507 -4.6135 2.00000 508 -4.6113 2.00000 509 -4.6035 2.00000 510 -4.5873 2.00000 511 -4.5582 2.00000 512 -4.5548 2.00000 513 -4.5525 2.00000 514 -4.5418 2.00000 515 -4.5390 2.00000 516 -4.5327 2.00000 517 -4.5165 2.00000 518 -4.5160 2.00000 519 -4.4730 2.00000 520 -4.4719 2.00000 521 -4.4287 2.00000 522 -4.4219 2.00000 523 -4.4166 2.00000 524 -4.4126 2.00000 525 -4.4035 2.00000 526 -4.4001 2.00000 527 -4.3986 2.00000 528 -4.3974 2.00000 529 -4.3881 2.00000 530 -4.3865 2.00000 531 -4.3672 2.00000 532 -4.3618 2.00000 533 -4.3442 2.00000 534 -4.3356 2.00000 535 -4.3310 2.00000 536 -4.3310 2.00000 537 -4.1999 2.00000 538 -4.1986 2.00000 539 -4.1641 2.00000 540 -4.1635 2.00000 541 -4.1378 2.00000 542 -4.1373 2.00000 543 -4.1309 2.00000 544 -4.1300 2.00000 545 -4.1198 2.00000 546 -4.1173 2.00000 547 -4.0340 2.00000 548 -4.0338 2.00000 549 -4.0238 2.00000 550 -4.0232 2.00000 551 -3.9433 2.00000 552 -3.9428 2.00000 553 -3.8812 2.00000 554 -3.8806 2.00000 555 -3.8571 2.00000 556 -3.8561 2.00000 557 -3.6998 2.00000 558 -3.6995 2.00000 559 -3.6496 2.00000 560 -3.6495 2.00000 561 0.8882 0.00000 562 1.2181 0.00000 563 1.2219 0.00000 564 1.2646 0.00000 565 1.4973 0.00000 566 1.5815 0.00000 567 1.7450 0.00000 568 2.0093 0.00000 569 2.0366 0.00000 570 2.0771 0.00000 571 2.1429 0.00000 572 2.2731 0.00000 573 2.5306 0.00000 574 2.6288 0.00000 575 2.6659 0.00000 576 2.7009 0.00000 577 2.7140 0.00000 578 2.7787 0.00000 579 2.8000 0.00000 580 2.8126 0.00000 581 2.8328 0.00000 582 2.8619 0.00000 583 2.9158 0.00000 584 2.9424 0.00000 585 2.9706 0.00000 586 2.9866 0.00000 587 3.0234 0.00000 588 3.0769 0.00000 589 3.1074 0.00000 590 3.1611 0.00000 591 3.1830 0.00000 592 3.1881 0.00000 593 3.2166 0.00000 594 3.2234 0.00000 595 3.2447 0.00000 596 3.3010 0.00000 597 3.3043 0.00000 598 3.3175 0.00000 599 3.3545 0.00000 600 3.3789 0.00000 601 3.4322 0.00000 602 3.4446 0.00000 603 3.4655 0.00000 604 3.4752 0.00000 605 3.4837 0.00000 606 3.5184 0.00000 607 3.5306 0.00000 608 3.5533 0.00000 609 3.5778 0.00000 610 3.6038 0.00000 611 3.6173 0.00000 612 3.6613 0.00000 613 3.6636 0.00000 614 3.6886 0.00000 615 3.7088 0.00000 616 3.7142 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2577076 Edisp (eV): -20.71630 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311088.36830314187.67589************ 983.54394 1891.72059 890.66776 Hartree329979.14171332025.38078************ 764.88340 1473.73307 634.28876 E(xc) -5018.84570 -5013.55909 -5019.62017 1.37044 1.86896 1.19466 Local ************************630428.76444 -1680.83378 -3289.07440 -1510.91195 n-local -1367.91721 -1362.60778 -1378.23075 -1.15059 8.67190 -1.13542 augment 324.36293 314.55586 325.62155 -3.70284 -3.94191 -0.06465 Kinetic 20553.56587 20346.86929 20548.16530 -57.44160 -83.91931 -14.59003 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.72033 -23.02606 -20.83630 0.58915 1.02485 0.70114 ------------------------------------------------------------------------------------- Total -2.70495 -15.24518 -6.41823 7.25812 0.08373 0.15025 in kB -0.63299 -3.56756 -1.50195 1.69849 0.01959 0.03516 external pressure = -1.90 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.271E+02 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-0.004257 0.57096 22.45860 10.33321 0.002909 -0.000464 0.000578 5.97076 16.15981 15.52470 0.000935 0.000891 0.003311 6.65671 23.00828 11.24176 0.001888 -0.000216 0.000183 -0.15098 14.90775 14.52049 0.000660 0.004339 0.004018 2.00872 18.73217 15.65606 0.007239 -0.000504 -0.003038 5.71624 6.93408 9.60091 0.001837 -0.003117 0.006514 1.80420 16.33732 18.39471 -0.005580 0.003480 -0.004257 4.57630 12.04778 20.02328 -0.000775 0.001457 0.000657 7.02532 3.42685 15.52470 0.000935 0.000891 0.003311 0.90358 2.17479 14.52049 0.000660 0.004339 0.004018 3.52174 24.78073 20.02328 -0.000775 0.001457 0.000657 ----------------------------------------------------------------------------------- total drift: -0.037963 -0.078053 0.012317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8407140690 eV energy without entropy= -1371.8407140690 energy(sigma->0) = -1371.84071407 d Force = 0.1976182E-03[ 0.298E-04, 0.365E-03] d Energy = 0.2344132E-03-0.368E-04 d Force = 0.1203438E+01[ 0.120E+01, 0.120E+01] d Ewald = 0.1203440E+01-0.131E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3951779E-03 (-0.1175105E-01) number of electron 1119.9999943 magnetization augmentation part 70.0678542 magnetization free energy = -0.135112480868E+04 energy without entropy= -0.135112480868E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2409365E-03 (-0.2737518E-03) number of electron 1119.9999943 magnetization augmentation part 70.0672402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9825 0.9825 free energy = -0.135112504962E+04 energy without entropy= -0.135112504962E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1463665E-04 (-0.7044934E-05) number of electron 1119.9999943 magnetization augmentation part 70.0675319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 1.0156 1.9213 free energy = -0.135112503498E+04 energy without entropy= -0.135112503498E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.9204959E-06 (-0.5086018E-05) number of electron 1119.9999943 magnetization augmentation part 70.0675319 magnetization free energy = -0.135112503406E+04 energy without entropy= -0.135112503406E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3480 2 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-3.56195 -1.47478 1.70510 0.00965 0.04073 external pressure = -1.88 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.271E+02 0.266E+02 0.312E+03 -.265E+02 -.265E+02 -.311E+03 -.585E+00 -.112E+00 -.102E+01 -.162E-03 0.395E-03 -.117E-03 -.285E-01 -.284E+01 0.131E+03 -.175E+00 0.286E+01 -.130E+03 0.203E+00 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13.41081 13.27991 0.003039 0.003951 -0.003187 5.39322 20.04798 18.82725 -0.001407 -0.000079 0.002719 -0.32543 20.65885 19.50302 -0.007220 0.002160 -0.009355 6.56141 20.09821 11.94036 0.008634 0.014240 0.008583 1.22782 5.11968 13.38692 -0.005855 0.003000 0.000751 6.86200 13.83759 20.56214 0.000920 -0.000514 0.003532 0.01510 14.19094 17.50112 -0.008482 -0.016920 0.002293 1.24843 21.30758 17.13663 0.003613 -0.002919 -0.008200 6.60822 4.15482 8.44852 0.001511 0.001302 0.005486 1.01540 18.73025 20.39465 -0.005525 -0.005695 -0.006003 5.48928 9.76158 17.85941 -0.004076 -0.003577 -0.009885 5.78920 23.73854 14.05398 -0.002462 0.000208 -0.000677 0.85391 1.83267 11.44195 -0.005202 -0.000390 0.016702 0.44717 11.65236 15.02464 0.007935 -0.004641 0.000474 -0.16382 20.57775 12.54651 -0.000105 -0.003319 0.005234 7.97893 4.66757 12.93602 -0.000011 0.003586 0.000792 -0.00900 14.31090 20.41997 0.007195 -0.001355 -0.009750 6.70366 13.83534 17.42260 0.006471 0.000342 0.003295 0.98385 20.01324 8.63345 0.000427 0.003098 0.003827 4.53576 17.85993 17.64134 -0.006786 -0.000954 -0.002524 1.91124 24.08453 16.70725 -0.000006 -0.004641 -0.001016 6.83484 23.82034 16.84125 0.000205 0.000907 0.000145 -0.58828 23.27454 17.78389 0.001552 -0.000439 -0.003022 6.99542 22.35031 18.78688 0.000846 -0.004990 0.004184 4.26501 0.10823 14.80060 -0.000301 0.000627 -0.002395 4.13307 24.79424 16.03601 0.005292 -0.006873 -0.003096 7.49609 24.69912 19.02028 0.001465 -0.002417 -0.001562 4.68928 0.92777 17.02294 -0.000967 0.001468 0.001279 6.76903 0.67785 13.27991 0.003039 0.003951 -0.003187 6.44777 7.31503 18.82725 -0.001407 -0.000079 0.002719 0.72913 7.92589 19.50302 -0.007220 0.002160 -0.009355 1.06966 1.45798 17.50112 -0.008482 -0.016920 0.002293 4.43472 22.49454 17.85941 -0.004076 -0.003577 -0.009885 -0.60738 24.38531 15.02464 0.007935 -0.004641 0.000474 7.75822 1.10238 17.42260 0.006471 0.000342 0.003295 5.59032 5.12698 17.64134 -0.006786 -0.000954 -0.002524 7.60390 13.33837 10.65977 0.012237 -0.000245 0.005549 6.05495 13.00264 10.61554 -0.016360 -0.010524 -0.000718 1.65315 11.60748 11.61690 0.001066 0.003000 0.008466 1.34539 11.69217 13.14719 -0.001830 0.002313 -0.006964 6.96906 7.08644 11.22956 -0.006147 0.002736 -0.000047 0.80095 18.20696 14.07809 -0.001076 -0.003330 0.000276 7.13782 0.45799 20.53035 -0.009199 -0.019046 -0.005181 7.67483 8.36778 11.83788 -0.002980 -0.014009 -0.001279 0.03075 16.90239 13.61872 0.003129 0.007377 0.005019 7.62275 1.95461 20.95607 0.003933 0.013390 0.003395 2.60130 7.75111 16.67050 0.003991 -0.008348 -0.014183 5.01601 17.65252 8.77620 -0.001334 -0.000958 0.004074 2.56807 5.50237 19.70573 0.001934 -0.000190 0.005360 1.69022 8.28667 17.85235 0.012403 0.001647 0.002784 6.43331 17.30694 8.24858 -0.001804 -0.002112 0.000800 1.39207 5.31740 20.68280 0.011046 0.010668 -0.004087 8.65846 0.60542 10.65977 0.012237 -0.000245 0.005549 7.48990 10.70008 13.36345 0.006466 0.000589 -0.005637 -0.96058 15.18672 11.25817 0.005078 0.004641 -0.007066 7.10951 0.26969 10.61554 -0.016360 -0.010524 -0.000718 5.97335 10.88382 13.56696 -0.002849 0.004756 0.000456 -0.12498 14.45517 12.42501 0.000705 0.005994 -0.009775 1.05438 8.49127 11.79201 -0.003806 0.006336 -0.000728 6.72606 17.00054 13.82036 0.000213 0.000601 0.005229 0.61756 1.15926 21.19010 0.003593 0.008748 -0.002924 1.19967 8.33331 13.34099 0.002112 0.002670 -0.002020 6.33495 16.92634 12.29925 -0.000516 0.000782 -0.005119 0.95726 2.56423 20.59620 -0.007124 -0.012136 0.006924 2.14158 8.20622 8.97450 -0.001516 0.000674 -0.000208 2.68712 7.16873 7.91867 -0.000126 0.000111 0.000109 0.59859 24.34044 11.61690 0.001066 0.003000 0.008466 5.78353 14.24885 13.77807 -0.005704 0.001578 0.005494 0.29083 24.42512 13.14719 -0.001830 0.002313 -0.006964 6.29476 12.76050 13.74339 0.006931 0.000607 -0.002868 5.07636 19.18123 18.42949 -0.001156 0.002760 -0.002541 -0.07796 21.48658 19.94352 0.000436 0.003339 0.007352 4.82288 20.75600 18.45368 0.002931 0.000802 -0.000189 0.25885 19.86488 19.89354 0.005049 -0.003730 0.004279 5.91451 19.81939 11.22956 -0.006147 0.002736 -0.000047 1.85551 5.47401 14.07809 -0.001076 -0.003330 0.000276 6.08326 13.19094 20.53035 -0.009199 -0.019046 -0.005181 0.62738 14.95217 17.76124 0.007936 0.014204 0.005973 6.62027 21.10073 11.83788 -0.002980 -0.014009 -0.001279 1.08530 4.16943 13.61872 0.003129 0.007377 0.005019 6.56819 14.68757 20.95607 0.003933 0.013390 0.003395 -0.17614 14.31440 16.53832 -0.011022 -0.003307 -0.015584 1.54675 20.48407 16.67050 0.003991 -0.008348 -0.014183 6.07056 4.91956 8.77620 -0.001334 -0.000958 0.004074 1.51352 18.23533 19.70573 0.001934 -0.000190 0.005360 4.73262 10.30567 18.17426 -0.007720 -0.008766 -0.022170 0.63566 21.01962 17.85235 0.012403 0.001647 0.002784 7.48787 4.57399 8.24858 -0.001804 -0.002112 0.000800 0.33751 18.05035 20.68280 0.011046 0.010668 -0.004087 6.22052 9.95927 18.49353 -0.025017 0.016761 0.005900 6.43534 23.43304 13.36345 0.006466 0.000589 -0.005637 0.09398 2.45377 11.25817 0.005078 0.004641 -0.007066 -0.47373 11.58266 15.36530 -0.005754 0.003614 0.008700 4.91879 23.61678 13.56696 -0.002849 0.004756 0.000456 0.92958 1.72221 12.42501 0.000705 0.005994 -0.009775 0.67527 12.60470 15.04357 0.003598 0.006752 -0.000604 -0.00018 21.22422 11.79201 -0.003806 0.006336 -0.000728 7.78062 4.26759 13.82036 0.000213 0.000601 0.005229 -0.43700 13.89221 21.19010 0.003593 0.008748 -0.002924 6.58580 14.58338 16.78579 0.000524 -0.009508 0.002131 0.14511 21.06627 13.34099 0.002112 0.002670 -0.002020 7.38950 4.19338 12.29925 -0.000516 0.000782 -0.005119 -0.09729 15.29718 20.59620 -0.007124 -0.012136 0.006924 6.22307 13.06750 17.02039 0.002898 0.011449 -0.005240 1.08702 20.93918 8.97450 -0.001516 0.000674 -0.000208 5.05997 17.48117 16.89196 0.013924 -0.002033 -0.001149 1.63256 19.90168 7.91867 -0.000126 0.000111 0.000109 3.62388 17.99119 17.29636 -0.005002 0.000595 0.001990 6.83809 1.51589 13.77807 -0.005704 0.001578 0.005494 7.34932 0.02755 13.74339 0.006931 0.000607 -0.002868 6.13092 6.44827 18.42949 -0.001156 0.002760 -0.002541 0.97660 8.75362 19.94352 0.000436 0.003339 0.007352 5.87744 8.02304 18.45368 0.002931 0.000802 -0.000189 1.31341 7.13193 19.89354 0.005049 -0.003730 0.004279 1.68194 2.21922 17.76124 0.007936 0.014204 0.005973 0.87842 1.58144 16.53832 -0.011022 -0.003307 -0.015584 3.67806 23.03862 18.17426 -0.007720 -0.008766 -0.022170 5.16596 22.69222 18.49353 -0.025017 0.016761 0.005900 -1.52829 24.31562 15.36530 -0.005754 0.003614 0.008700 -0.37929 25.33765 15.04357 0.003598 0.006752 -0.000604 7.64036 1.85043 16.78579 0.000524 -0.009508 0.002131 7.27763 0.33455 17.02039 0.002898 0.011449 -0.005240 6.11453 4.74822 16.89196 0.013924 -0.002033 -0.001149 4.67844 5.25823 17.29636 -0.005002 0.000595 0.001990 8.85517 7.92407 9.17831 0.003966 -0.000866 0.001068 4.73105 9.92545 10.29823 0.003215 -0.000249 0.004804 5.80475 6.65044 14.11522 0.001580 -0.003121 0.002551 1.90365 19.01668 11.17087 -0.000546 0.000667 -0.002856 5.77122 2.54645 18.93328 -0.000197 0.002548 -0.001280 7.80061 20.65702 9.17831 0.003966 -0.000866 0.001068 -0.79433 17.42653 16.66377 -0.000269 0.000058 0.000851 3.67649 22.65840 10.29823 0.003215 -0.000249 0.004804 2.80039 15.68495 15.34482 0.005550 -0.002686 0.000379 4.75019 19.38339 14.11522 0.001580 -0.003121 0.002551 2.95821 6.28373 11.17087 -0.000546 0.000667 -0.002856 4.71666 15.27940 18.93328 -0.000197 0.002548 -0.001280 1.84550 12.68679 18.99580 0.000742 0.000833 0.002757 0.26023 4.69357 16.66377 -0.000269 0.000058 0.000851 3.85495 2.95199 15.34482 0.005550 -0.002686 0.000379 0.79094 25.41975 18.99580 0.000742 0.000833 0.002757 1.62572 9.72582 10.33316 0.002035 -0.001241 0.000785 7.71133 10.27526 11.24166 0.001987 0.000175 0.000321 3.06359 5.99917 15.65599 0.005703 -0.000443 -0.003325 4.66168 19.66689 9.60091 0.001827 -0.003128 0.006158 2.85861 3.60438 18.39455 -0.005213 0.003087 -0.003770 0.57116 22.45877 10.33316 0.002035 -0.001241 0.000785 5.97079 16.16012 15.52490 0.001378 0.000340 0.003405 6.65677 23.00821 11.24166 0.001987 0.000175 0.000321 -0.15079 14.90808 14.52044 0.000386 0.003112 0.004230 2.00903 18.73213 15.65599 0.005703 -0.000443 -0.003325 5.71624 6.93393 9.60091 0.001827 -0.003128 0.006158 1.80405 16.33733 18.39455 -0.005213 0.003087 -0.003770 4.57645 12.04781 20.02352 -0.001265 0.000947 0.000710 7.02535 3.42716 15.52490 0.001378 0.000340 0.003405 0.90377 2.17512 14.52044 0.000386 0.003112 0.004230 3.52189 24.78076 20.02352 -0.001265 0.000947 0.000710 ----------------------------------------------------------------------------------- total drift: -0.037714 -0.067130 -0.001897 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8413596038 eV energy without entropy= -1371.8413596038 energy(sigma->0) = -1371.84135960 d Force = 0.5941426E-03[ 0.453E-03, 0.735E-03] d Energy = 0.6455348E-03-0.514E-04 d Force =-0.9042779E+00[-0.903E+00,-0.905E+00] d Ewald =-0.9042763E+00-0.159E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000646 1 .order -0.000594 -0.000735 -0.000453 (g-gl).g = 0.216E-02 g.g = 0.213E-02 gl.gl = 0.243E-02 g(Force) = 0.213E-02 g(Stress)= 0.000E+00 ortho = 0.107E-03 gamma = 0.88936 trial = 0.33077 opt step = 0.52515 (harmonic = 0.86286) maximal distance =0.00170858 next E = -1371.841503 (d E = -0.00079) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.1657821E-03 (-0.4081436E-02) number of electron 1119.9999943 magnetization augmentation part 70.0687096 magnetization free energy = -0.135112520077E+04 energy without entropy= -0.135112520077E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.8378047E-04 (-0.9734010E-04) number of electron 1119.9999943 magnetization augmentation part 70.0683166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9970 0.9970 free energy = -0.135112528455E+04 energy without entropy= -0.135112528455E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.5259877E-05 (-0.2409581E-05) number of electron 1119.9999943 magnetization augmentation part 70.0683166 magnetization free energy = -0.135112527929E+04 energy without entropy= -0.135112527929E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3485 2 -42.7118 3 -43.3485 4 -42.7283 5 -42.8676 6 -43.0079 7 -42.6967 8 -42.7118 9 -42.6116 10 -42.7283 11 -42.8676 12 -42.9606 13 -43.0079 14 -42.6967 15 -42.6116 16 -42.9606 17 -98.0437 18 -98.7621 19 -98.7002 20 -98.1483 21 -98.0437 22 -98.5100 23 -98.7699 24 -98.7621 25 -98.7002 26 -98.1483 27 -98.8621 28 -98.5100 29 -98.7699 30 -98.5189 31 -98.8621 32 -98.5189 33 -77.6561 34 -77.8531 35 -77.8731 36 -77.1849 37 -78.8491 38 -77.6561 39 -78.0700 40 -78.4385 41 -78.2566 42 -78.4349 43 -77.6780 44 -78.2840 45 -78.3466 46 -77.4724 47 -78.3721 48 -78.0093 49 -77.9848 50 -77.8531 51 -78.2547 52 -78.3457 53 -77.8731 54 -78.1688 55 -78.5281 56 -78.3078 57 -78.2853 58 -77.8182 59 -77.1849 60 -77.8303 61 -78.0858 62 -78.5465 63 -78.5750 64 -78.8357 65 -78.5956 66 -78.4137 67 -78.4256 68 -78.1817 69 -78.8491 70 -78.7883 71 -79.1876 72 -78.5591 73 -78.6509 74 -78.8960 75 -78.1533 76 -78.0700 77 -78.4385 78 -78.1162 79 -78.2566 80 -78.4349 81 -77.6780 82 -78.4486 83 -78.2840 84 -78.3466 85 -77.4724 86 -78.3765 87 -78.3721 88 -78.0093 89 -77.9848 90 -78.4907 91 -78.2547 92 -78.3457 93 -78.1295 94 -78.1688 95 -78.5281 96 -78.2397 97 -78.3078 98 -78.2853 99 -77.8182 100 -78.3494 101 -77.8303 102 -78.0858 103 -77.8586 104 -78.5465 105 -78.8033 106 -78.4329 107 -78.8894 108 -78.5750 109 -78.8357 110 -78.5956 111 -78.7429 112 -78.4137 113 -78.4256 114 -78.1817 115 -79.0920 116 -78.7883 117 -79.1876 118 -79.1344 119 -78.5591 120 -78.6509 121 -78.8960 122 -78.6582 123 -78.1533 124 -78.6504 125 -78.1162 126 -78.4486 127 -78.3765 128 -78.4907 129 -78.1295 130 -78.2397 131 -78.3494 132 -77.8586 133 -78.8033 134 -78.4329 135 -78.8894 136 -78.7429 137 -79.0920 138 -79.1344 139 -78.6582 140 -78.6504 141 -42.6157 142 -42.1556 143 -41.8663 144 -42.1990 145 -41.8541 146 -42.0688 147 -41.3834 148 -41.5830 149 -42.3686 150 -42.3675 151 -41.7384 152 -41.8563 153 -41.8393 154 -42.0117 155 -41.7782 156 -41.2575 157 -42.6157 158 -42.0384 159 -42.4096 160 -42.1556 161 -42.0579 162 -42.4257 163 -41.5853 164 -42.1059 165 -42.8523 166 -42.1168 167 -42.0701 168 -41.8365 169 -41.6343 170 -42.2716 171 -41.8663 172 -42.5783 173 -42.1990 174 -42.2276 175 -41.4662 176 -43.0548 177 -42.1023 178 -40.9342 179 -41.8541 180 -42.0688 181 -41.3834 182 -41.8232 183 -41.5830 184 -42.3686 185 -42.3675 186 -42.3124 187 -41.7384 188 -41.8563 189 -41.8393 190 -42.4230 191 -42.0117 192 -41.7782 193 -41.2575 194 -42.5121 195 -42.0384 196 -42.4096 197 -42.6038 198 -42.0579 199 -42.4257 200 -42.7475 201 -41.5853 202 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0.92775 17.02295 -0.000101 0.000891 0.001482 6.76895 0.67796 13.27993 0.001706 0.003122 -0.004796 6.44789 7.31503 18.82726 -0.001705 0.000840 0.001924 0.72914 7.92580 19.50321 -0.007820 -0.000783 -0.010303 1.06974 1.45789 17.50104 -0.012927 -0.022160 0.000686 4.43458 22.49448 17.85904 -0.006289 -0.004129 -0.013307 -0.60722 24.38539 15.02480 0.010183 -0.002952 0.000164 7.75838 1.10242 17.42260 0.006856 0.001695 0.002593 5.59013 5.12706 17.64134 -0.000947 -0.002096 -0.003613 7.60364 13.33796 10.65969 0.010675 -0.000255 0.005085 6.05447 13.00255 10.61555 -0.013576 -0.008867 -0.001540 1.65306 11.60747 11.61700 0.001369 0.003886 0.009394 1.34515 11.69230 13.14725 -0.002100 0.001537 -0.005659 6.96882 7.08646 11.22954 -0.003242 0.003667 0.002849 0.80090 18.20717 14.07809 -0.001513 -0.003771 -0.000464 7.13792 0.45798 20.53043 -0.011816 -0.021264 -0.005758 7.67470 8.36780 11.83780 -0.002707 -0.013208 -0.001153 0.03080 16.90257 13.61874 0.002800 0.006206 0.005017 7.62284 1.95450 20.95605 0.003812 0.013997 0.003647 2.60138 7.75090 16.67035 0.003961 -0.006984 -0.013750 5.01601 17.65266 8.77609 0.002169 -0.006833 0.002079 2.56798 5.50218 19.70557 0.003818 -0.002118 0.002998 1.69071 8.28655 17.85241 0.010950 0.001591 0.003898 6.43326 17.30688 8.24866 0.003068 -0.000705 -0.000532 1.39215 5.31734 20.68285 0.012546 0.011578 -0.004647 8.65820 0.60500 10.65969 0.010675 -0.000255 0.005085 7.49002 10.70017 13.36330 0.003953 0.001386 -0.003788 -0.96052 15.18648 11.25795 0.004265 0.004858 -0.006605 7.10902 0.26960 10.61555 -0.013576 -0.008867 -0.001540 5.97344 10.88400 13.56699 -0.004333 0.004487 -0.000866 -0.12506 14.45492 12.42486 0.001337 0.006133 -0.006591 1.05412 8.49137 11.79194 -0.003451 0.006236 0.000413 6.72606 17.00059 13.82040 0.000087 0.000685 0.005095 0.61754 1.15905 21.19003 0.002038 0.007469 -0.000571 1.19953 8.33343 13.34092 0.004073 0.005569 0.002043 6.33491 16.92655 12.29923 0.000187 0.001365 -0.003758 0.95720 2.56410 20.59631 -0.007373 -0.013226 0.006531 2.14143 8.20629 8.97433 -0.001448 0.000420 -0.000231 2.68688 7.16871 7.91856 0.000864 -0.000027 -0.001192 0.59850 24.34042 11.61700 0.001369 0.003886 0.009394 5.78337 14.24899 13.77792 -0.005451 0.003720 0.006751 0.29059 24.42526 13.14725 -0.002100 0.001537 -0.005659 6.29497 12.76083 13.74328 0.006862 -0.000226 -0.002380 5.07643 19.18130 18.42941 -0.001808 0.002366 -0.002482 -0.07784 21.48631 19.94383 0.000991 0.006666 0.008670 4.82322 20.75612 18.45353 0.003200 -0.000034 0.000033 0.25890 19.86478 19.89359 0.004665 -0.003848 0.004126 5.91426 19.81942 11.22954 -0.003242 0.003667 0.002849 1.85545 5.47422 14.07809 -0.001513 -0.003771 -0.000464 6.08336 13.19093 20.53043 -0.011816 -0.021264 -0.005758 0.62722 14.95199 17.76112 0.012297 0.019428 0.007494 6.62014 21.10075 11.83780 -0.002707 -0.013208 -0.001153 1.08536 4.16962 13.61874 0.002800 0.006206 0.005017 6.56828 14.68746 20.95605 0.003812 0.013997 0.003647 -0.17622 14.31434 16.53828 -0.010739 -0.003127 -0.015908 1.54682 20.48386 16.67035 0.003961 -0.006984 -0.013750 6.07057 4.91971 8.77609 0.002169 -0.006833 0.002079 1.51342 18.23514 19.70557 0.003818 -0.002118 0.002998 4.73170 10.30506 18.17290 -0.007247 -0.009350 -0.022335 0.63616 21.01951 17.85241 0.010950 0.001591 0.003898 7.48782 4.57393 8.24866 0.003068 -0.000705 -0.000532 0.33760 18.05029 20.68285 0.012546 0.011578 -0.004647 6.21953 9.95990 18.49379 -0.023943 0.017554 0.006542 6.43547 23.43313 13.36330 0.003953 0.001386 -0.003788 0.09404 2.45352 11.25795 0.004265 0.004858 -0.006605 -0.47349 11.58279 15.36557 -0.007719 0.003754 0.009265 4.91888 23.61696 13.56699 -0.004333 0.004487 -0.000866 0.92949 1.72197 12.42486 0.001337 0.006133 -0.006591 0.67553 12.60477 15.04367 0.003225 0.005753 -0.000504 -0.00044 21.22432 11.79194 -0.003451 0.006236 0.000413 7.78062 4.26763 13.82040 0.000087 0.000685 0.005095 -0.43701 13.89200 21.19003 0.002038 0.007469 -0.000571 6.58592 14.58347 16.78588 0.000635 -0.008676 0.001935 0.14497 21.06639 13.34092 0.004073 0.005569 0.002043 7.38947 4.19359 12.29923 0.000187 0.001365 -0.003758 -0.09736 15.29705 20.59631 -0.007373 -0.013226 0.006531 6.22323 13.06767 17.02026 0.001992 0.009391 -0.005575 1.08687 20.93925 8.97433 -0.001448 0.000420 -0.000231 5.06000 17.48127 16.89198 0.011870 -0.000836 0.001457 1.63232 19.90166 7.91856 0.000864 -0.000027 -0.001192 3.62386 17.99117 17.29623 -0.010189 0.001661 0.000307 6.83793 1.51604 13.77792 -0.005451 0.003720 0.006751 7.34953 0.02787 13.74328 0.006862 -0.000226 -0.002380 6.13099 6.44835 18.42941 -0.001808 0.002366 -0.002482 0.97672 8.75335 19.94383 0.000991 0.006666 0.008670 5.87777 8.02316 18.45353 0.003200 -0.000034 0.000033 1.31346 7.13183 19.89359 0.004665 -0.003848 0.004126 1.68178 2.21903 17.76112 0.012297 0.019428 0.007494 0.87833 1.58139 16.53828 -0.010739 -0.003127 -0.015908 3.67714 23.03801 18.17290 -0.007247 -0.009350 -0.022335 5.16497 22.69285 18.49379 -0.023943 0.017554 0.006542 -1.52805 24.31574 15.36557 -0.007719 0.003754 0.009265 -0.37903 25.33773 15.04367 0.003225 0.005753 -0.000504 7.64048 1.85051 16.78588 0.000635 -0.008676 0.001935 7.27778 0.33471 17.02026 0.001992 0.009391 -0.005575 6.11456 4.74832 16.89198 0.011870 -0.000836 0.001457 4.67842 5.25822 17.29623 -0.010189 0.001661 0.000307 8.85515 7.92397 9.17828 0.003947 -0.000689 0.001048 4.73115 9.92554 10.29841 0.002689 -0.000589 0.004266 5.80482 6.65044 14.11546 0.001021 -0.003520 0.001296 1.90360 19.01685 11.17071 -0.000499 0.000671 -0.002346 5.77134 2.54653 18.93331 -0.000727 0.002467 -0.001476 7.80060 20.65693 9.17828 0.003947 -0.000689 0.001048 -0.79429 17.42647 16.66389 -0.000405 0.000482 0.000591 3.67659 22.65849 10.29841 0.002689 -0.000589 0.004266 2.80052 15.68488 15.34492 0.005338 -0.002448 0.000493 4.75026 19.38340 14.11546 0.001021 -0.003520 0.001296 2.95816 6.28389 11.17071 -0.000499 0.000671 -0.002346 4.71678 15.27949 18.93331 -0.000727 0.002467 -0.001476 1.84550 12.68687 18.99591 0.001205 0.000521 0.002254 0.26027 4.69351 16.66389 -0.000405 0.000482 0.000591 3.85508 2.95193 15.34492 0.005338 -0.002448 0.000493 0.79095 25.41983 18.99591 0.001205 0.000521 0.002254 1.62584 9.72592 10.33313 0.001538 -0.001743 0.000772 7.71137 10.27521 11.24160 0.002125 0.000607 0.000289 3.06378 5.99914 15.65595 0.005223 -0.000442 -0.003850 4.66168 19.66680 9.60091 0.001838 -0.003109 0.005887 2.85852 3.60438 18.39445 -0.004937 0.003377 -0.003905 0.57128 22.45888 10.33313 0.001538 -0.001743 0.000772 5.97081 16.16030 15.52501 0.001539 0.000546 0.003493 6.65681 23.00817 11.24160 0.002125 0.000607 0.000289 -0.15067 14.90827 14.52041 0.000210 0.002941 0.003878 2.00922 18.73210 15.65595 0.005223 -0.000442 -0.003850 5.71624 6.93385 9.60091 0.001838 -0.003109 0.005887 1.80396 16.33734 18.39445 -0.004937 0.003377 -0.003905 4.57654 12.04782 20.02367 -0.001560 0.000894 0.000663 7.02536 3.42735 15.52501 0.001539 0.000546 0.003493 0.90389 2.17532 14.52041 0.000210 0.002941 0.003878 3.52198 24.78078 20.02367 -0.001560 0.000894 0.000663 ----------------------------------------------------------------------------------- total drift: -0.030965 -0.073113 0.024317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8416175381 eV energy without entropy= -1371.8416175381 energy(sigma->0) = -1371.84161754 d Force = 0.2375661E-03[ 0.209E-03, 0.266E-03] d Energy = 0.2579343E-03-0.204E-04 d Force =-0.5304695E+00[-0.530E+00,-0.531E+00] d Ewald =-0.5304686E+00-0.894E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.7333246E-04 (-0.1607480E-01) number of electron 1119.9999943 magnetization augmentation part 70.0706685 magnetization free energy = -0.135112521121E+04 energy without entropy= -0.135112521121E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3113983E-03 (-0.3621823E-03) number of electron 1119.9999943 magnetization augmentation part 70.0699832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0079 1.0079 free energy = -0.135112552261E+04 energy without entropy= -0.135112552261E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1915140E-04 (-0.1052152E-04) number of electron 1119.9999943 magnetization augmentation part 70.0702881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 1.0285 1.9016 free energy = -0.135112550346E+04 energy without entropy= -0.135112550346E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4255300E-05 (-0.5957362E-05) number of electron 1119.9999943 magnetization augmentation part 70.0702881 magnetization free energy = -0.135112549921E+04 energy without entropy= -0.135112549921E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3497 2 -42.7122 3 -43.3497 4 -42.7291 5 -42.8706 6 -43.0060 7 -42.6987 8 -42.7122 9 -42.6113 10 -42.7291 11 -42.8706 12 -42.9607 13 -43.0060 14 -42.6987 15 -42.6113 16 -42.9607 17 -98.0446 18 -98.7619 19 -98.7012 20 -98.1439 21 -98.0446 22 -98.5082 23 -98.7715 24 -98.7619 25 -98.7012 26 -98.1439 27 -98.8605 28 -98.5082 29 -98.7715 30 -98.5182 31 -98.8605 32 -98.5182 33 -77.6608 34 -77.8564 35 -77.8724 36 -77.1808 37 -78.8510 38 -77.6608 39 -78.0695 40 -78.4400 41 -78.2583 42 -78.4341 43 -77.6746 44 -78.2855 45 -78.3502 46 -77.4699 47 -78.3692 48 -78.0125 49 -77.9827 50 -77.8564 51 -78.2546 52 -78.3465 53 -77.8724 54 -78.1682 55 -78.5321 56 -78.3074 57 -78.2869 58 -77.8160 59 -77.1808 60 -77.8289 61 -78.0845 62 -78.5477 63 -78.5757 64 -78.8352 65 -78.5949 66 -78.4133 67 -78.4280 68 -78.1800 69 -78.8510 70 -78.7890 71 -79.1885 72 -78.5605 73 -78.6512 74 -78.8945 75 -78.1551 76 -78.0695 77 -78.4400 78 -78.1163 79 -78.2583 80 -78.4341 81 -77.6746 82 -78.4483 83 -78.2855 84 -78.3502 85 -77.4699 86 -78.3748 87 -78.3692 88 -78.0125 89 -77.9827 90 -78.4884 91 -78.2546 92 -78.3465 93 -78.1319 94 -78.1682 95 -78.5321 96 -78.2368 97 -78.3074 98 -78.2869 99 -77.8160 100 -78.3484 101 -77.8289 102 -78.0845 103 -77.8576 104 -78.5477 105 -78.8047 106 -78.4322 107 -78.8885 108 -78.5757 109 -78.8352 110 -78.5949 111 -78.7437 112 -78.4133 113 -78.4280 114 -78.1800 115 -79.0931 116 -78.7890 117 -79.1885 118 -79.1356 119 -78.5605 120 -78.6512 121 -78.8945 122 -78.6585 123 -78.1551 124 -78.6492 125 -78.1163 126 -78.4483 127 -78.3748 128 -78.4884 129 -78.1319 130 -78.2368 131 -78.3484 132 -77.8576 133 -78.8047 134 -78.4322 135 -78.8885 136 -78.7437 137 -79.0931 138 -79.1356 139 -78.6585 140 -78.6492 141 -42.6167 142 -42.1551 143 -41.8666 144 -42.2008 145 -41.8519 146 -42.0681 147 -41.3840 148 -41.5841 149 -42.3690 150 -42.3680 151 -41.7363 152 -41.8545 153 -41.8386 154 -42.0126 155 -41.7837 156 -41.2556 157 -42.6167 158 -42.0374 159 -42.4106 160 -42.1551 161 -42.0598 162 -42.4289 163 -41.5861 164 -42.1061 165 -42.8523 166 -42.1206 167 -42.0707 168 -41.8341 169 -41.6359 170 -42.2744 171 -41.8666 172 -42.5810 173 -42.2008 174 -42.2298 175 -41.4657 176 -43.0549 177 -42.1015 178 -40.9333 179 -41.8519 180 -42.0681 181 -41.3840 182 -41.8284 183 -41.5841 184 -42.3690 185 -42.3680 186 -42.3135 187 -41.7363 188 -41.8545 189 -41.8386 190 -42.4255 191 -42.0126 192 -41.7837 193 -41.2556 194 -42.5160 195 -42.0374 196 -42.4106 197 -42.6058 198 -42.0598 199 -42.4289 200 -42.7481 201 -41.5861 202 -42.1061 203 -42.8523 204 -42.1700 205 -42.1206 206 -42.0707 207 -41.8341 208 -41.9466 209 -41.6359 210 -42.1942 211 -42.2744 212 -42.2469 213 -42.5810 214 -42.2298 215 -41.4657 216 -43.0549 217 -42.1015 218 -40.9333 219 -41.8284 220 -42.3135 221 -42.4255 222 -42.5160 223 -42.6058 224 -42.7481 225 -42.1700 226 -41.9466 227 -42.1942 228 -42.2469 229 -39.1721 230 -38.5447 231 -38.7457 232 -38.6771 233 -38.7661 234 -39.1721 235 -39.0238 236 -38.5447 237 -38.7642 238 -38.7457 239 -38.6771 240 -38.7661 241 -38.7666 242 -39.0238 243 -38.7642 244 -38.7666 245 -96.5197 246 -96.3476 247 -96.9424 248 -96.6659 249 -96.7145 250 -96.5197 251 -97.3734 252 -96.3476 253 -97.2406 254 -96.9424 255 -96.6659 256 -96.7145 257 -96.0746 258 -97.3734 259 -97.2406 260 -96.0746 E-fermi : -3.3497 XC(G=0): -4.1993 alpha+bet : -3.4415 Fermi energy: -3.3497208826 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8778 2.00000 2 -31.8778 2.00000 3 -31.7432 2.00000 4 -31.7432 2.00000 5 -31.5025 2.00000 6 -31.5025 2.00000 7 -31.4982 2.00000 8 -31.4982 2.00000 9 -31.4904 2.00000 10 -31.4904 2.00000 11 -31.4733 2.00000 12 -31.4733 2.00000 13 -31.3968 2.00000 14 -31.3968 2.00000 15 -31.2655 2.00000 16 -31.2655 2.00000 17 -27.2478 2.00000 18 -27.2478 2.00000 19 -27.1880 2.00000 20 -27.1880 2.00000 21 -27.1552 2.00000 22 -27.1552 2.00000 23 -27.0483 2.00000 24 -27.0483 2.00000 25 -26.9375 2.00000 26 -26.9375 2.00000 27 -26.8574 2.00000 28 -26.8574 2.00000 29 -26.5133 2.00000 30 -26.5133 2.00000 31 -26.3809 2.00000 32 -26.3809 2.00000 33 -23.8227 2.00000 34 -23.8227 2.00000 35 -23.8105 2.00000 36 -23.8104 2.00000 37 -23.7978 2.00000 38 -23.7976 2.00000 39 -23.6685 2.00000 40 -23.6685 2.00000 41 -23.6202 2.00000 42 -23.6200 2.00000 43 -23.5558 2.00000 44 -23.5550 2.00000 45 -23.4947 2.00000 46 -23.4943 2.00000 47 -23.4738 2.00000 48 -23.4734 2.00000 49 -23.4228 2.00000 50 -23.4195 2.00000 51 -23.4170 2.00000 52 -23.4146 2.00000 53 -23.3718 2.00000 54 -23.3716 2.00000 55 -23.3169 2.00000 56 -23.3166 2.00000 57 -23.2993 2.00000 58 -23.2990 2.00000 59 -23.2142 2.00000 60 -23.2138 2.00000 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0.002551 1.62607 9.72613 10.33307 0.000467 -0.002547 0.001218 7.71144 10.27513 11.24147 0.002555 0.001554 0.000226 3.06415 5.99909 15.65587 0.003462 -0.000780 -0.003996 4.66167 19.66663 9.60091 0.002070 -0.003427 0.005593 2.85833 3.60439 18.39426 -0.003992 0.003338 -0.003284 0.57151 22.45908 10.33307 0.000467 -0.002547 0.001218 5.97084 16.16067 15.52524 0.002034 -0.000192 0.002643 6.65688 23.00808 11.24147 0.002555 0.001554 0.000226 -0.15044 14.90866 14.52034 -0.000152 0.001831 0.003964 2.00959 18.73204 15.65587 0.003462 -0.000780 -0.003996 5.71623 6.93368 9.60091 0.002070 -0.003427 0.005593 1.80377 16.33735 18.39426 -0.003992 0.003338 -0.003284 4.57673 12.04785 20.02396 -0.002707 0.000478 0.000262 7.02540 3.42771 15.52524 0.002034 -0.000192 0.002643 0.90411 2.17571 14.52034 -0.000152 0.001831 0.003964 3.52217 24.78081 20.02396 -0.002707 0.000478 0.000262 ----------------------------------------------------------------------------------- total drift: -0.058143 -0.057613 0.002235 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8418606797 eV energy without entropy= -1371.8418606797 energy(sigma->0) = -1371.84186068 d Force = 0.2032778E-03[-0.110E-04, 0.418E-03] d Energy = 0.2431415E-03-0.399E-04 d Force =-0.1058897E+01[-0.106E+01,-0.106E+01] d Ewald =-0.1058897E+01-0.899E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2057653E-03 (-0.4967277E-02) number of electron 1119.9999943 magnetization augmentation part 70.0698921 magnetization free energy = -0.135112570923E+04 energy without entropy= -0.135112570923E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1018011E-03 (-0.1151310E-03) number of electron 1119.9999943 magnetization augmentation part 70.0700410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 0.9793 free energy = -0.135112581103E+04 energy without entropy= -0.135112581103E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.3943496E-05 (-0.2586189E-05) number of electron 1119.9999943 magnetization augmentation part 70.0700410 magnetization free energy = -0.135112580708E+04 energy without entropy= -0.135112580708E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3497 2 -42.7122 3 -43.3497 4 -42.7290 5 -42.8709 6 -43.0052 7 -42.6989 8 -42.7122 9 -42.6106 10 -42.7290 11 -42.8709 12 -42.9606 13 -43.0052 14 -42.6989 15 -42.6106 16 -42.9606 17 -98.0448 18 -98.7620 19 -98.7026 20 -98.1438 21 -98.0448 22 -98.5086 23 -98.7713 24 -98.7620 25 -98.7026 26 -98.1438 27 -98.8599 28 -98.5086 29 -98.7713 30 -98.5181 31 -98.8599 32 -98.5181 33 -77.6600 34 -77.8579 35 -77.8701 36 -77.1842 37 -78.8498 38 -77.6600 39 -78.0707 40 -78.4405 41 -78.2588 42 -78.4347 43 -77.6727 44 -78.2841 45 -78.3527 46 -77.4699 47 -78.3702 48 -78.0122 49 -77.9811 50 -77.8579 51 -78.2545 52 -78.3480 53 -77.8701 54 -78.1673 55 -78.5294 56 -78.3075 57 -78.2881 58 -77.8159 59 -77.1842 60 -77.8284 61 -78.0850 62 -78.5481 63 -78.5756 64 -78.8353 65 -78.5941 66 -78.4130 67 -78.4289 68 -78.1798 69 -78.8498 70 -78.7887 71 -79.1891 72 -78.5604 73 -78.6513 74 -78.8940 75 -78.1561 76 -78.0707 77 -78.4404 78 -78.1163 79 -78.2588 80 -78.4347 81 -77.6727 82 -78.4467 83 -78.2841 84 -78.3527 85 -77.4699 86 -78.3738 87 -78.3702 88 -78.0122 89 -77.9811 90 -78.4885 91 -78.2545 92 -78.3480 93 -78.1298 94 -78.1673 95 -78.5294 96 -78.2383 97 -78.3075 98 -78.2881 99 -77.8159 100 -78.3475 101 -77.8284 102 -78.0850 103 -77.8577 104 -78.5481 105 -78.8051 106 -78.4322 107 -78.8872 108 -78.5756 109 -78.8353 110 -78.5941 111 -78.7436 112 -78.4130 113 -78.4289 114 -78.1798 115 -79.0958 116 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-41.2571 194 -42.5168 195 -42.0372 196 -42.4109 197 -42.6042 198 -42.0593 199 -42.4307 200 -42.7478 201 -41.5860 202 -42.1056 203 -42.8510 204 -42.1710 205 -42.1201 206 -42.0706 207 -41.8339 208 -41.9467 209 -41.6369 210 -42.1936 211 -42.2746 212 -42.2460 213 -42.5810 214 -42.2297 215 -41.4654 216 -43.0528 217 -42.1015 218 -40.9325 219 -41.8259 220 -42.3123 221 -42.4275 222 -42.5168 223 -42.6042 224 -42.7478 225 -42.1710 226 -41.9467 227 -42.1936 228 -42.2460 229 -39.1727 230 -38.5451 231 -38.7456 232 -38.6775 233 -38.7657 234 -39.1727 235 -39.0234 236 -38.5451 237 -38.7639 238 -38.7456 239 -38.6775 240 -38.7657 241 -38.7662 242 -39.0234 243 -38.7639 244 -38.7662 245 -96.5198 246 -96.3479 247 -96.9425 248 -96.6665 249 -96.7144 250 -96.5198 251 -97.3734 252 -96.3479 253 -97.2402 254 -96.9425 255 -96.6665 256 -96.7144 257 -96.0737 258 -97.3734 259 -97.2402 260 -96.0737 E-fermi : -3.3499 XC(G=0): -4.1989 alpha+bet : -3.4415 Fermi energy: -3.3499335462 k-point 1 : 0.0000 0.0000 0.0000 band 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16.53808 -0.009686 -0.003200 -0.014340 1.54709 20.48318 16.66982 0.003809 -0.002805 -0.011913 6.07064 4.92004 8.77574 0.007493 -0.016936 -0.000492 1.51317 18.23451 19.70506 0.007475 -0.005974 -0.001121 4.72879 10.30310 18.16855 -0.008528 -0.009965 -0.022349 0.63776 21.01915 17.85261 0.008412 0.002090 0.005640 7.48774 4.57375 8.24888 0.012606 0.001614 -0.002889 0.33795 18.05019 20.68298 0.012286 0.009802 -0.003938 6.21632 9.96198 18.49466 -0.022799 0.019758 0.007379 6.43584 23.43342 13.36284 -0.002218 0.003171 0.000698 0.09424 2.45279 11.25724 0.001015 0.006117 -0.004643 -0.47279 11.58320 15.36648 -0.007974 0.004082 0.009413 4.91913 23.61754 13.56705 -0.006947 0.003776 -0.003506 0.92924 1.72125 12.42441 0.002790 0.006400 0.004592 0.67634 12.60503 15.04396 0.002652 0.002097 0.000083 -0.00126 21.22465 11.79176 -0.002449 0.005538 0.003520 7.78063 4.26778 13.82058 -0.000069 0.001159 0.003566 -0.43707 13.89138 21.18982 0.000234 0.005034 0.001757 6.58629 14.58368 16.78616 0.001066 -0.004523 0.000564 0.14458 21.06682 13.34077 0.007440 0.010402 0.009444 7.38939 4.19427 12.29919 0.002029 0.002402 0.000281 -0.09760 15.29656 20.59671 -0.007761 -0.013008 0.005359 6.22370 13.06821 17.01985 -0.000019 0.003480 -0.005860 1.08640 20.93946 8.97380 -0.000834 0.001239 0.000581 5.06012 17.48160 16.89208 0.006999 0.001686 0.007144 1.63157 19.90160 7.91822 0.001830 -0.000115 -0.002660 3.62368 17.99113 17.29579 -0.018608 0.003546 -0.002536 6.83739 1.51654 13.77753 -0.004878 0.007131 0.009036 7.35021 0.02888 13.74292 0.005506 -0.001891 -0.001343 6.13119 6.44859 18.42912 -0.003650 0.001348 -0.001990 0.97710 8.75258 19.94486 0.000261 0.009611 0.008967 5.87883 8.02352 18.45305 0.002983 -0.001303 0.000144 1.31364 7.13150 19.89374 0.002657 -0.003975 0.002948 1.68139 2.21862 17.76083 0.018359 0.025780 0.009492 0.87801 1.58120 16.53808 -0.009686 -0.003200 -0.014340 3.67423 23.03605 18.16855 -0.008528 -0.009965 -0.022349 5.16176 22.69494 18.49466 -0.022799 0.019758 0.007379 -1.52734 24.31615 15.36648 -0.007974 0.004082 0.009413 -0.37822 25.33799 15.04396 0.002652 0.002097 0.000083 7.64085 1.85073 16.78616 0.001066 -0.004523 0.000564 7.27826 0.33526 17.01985 -0.000019 0.003480 -0.005860 6.11467 4.74865 16.89208 0.006999 0.001686 0.007144 4.67824 5.25818 17.29579 -0.018608 0.003546 -0.002536 8.85513 7.92367 9.17823 0.003983 -0.000157 0.001430 4.73148 9.92581 10.29900 0.001881 -0.000771 0.002606 5.80505 6.65043 14.11623 0.000355 -0.003589 0.000408 1.90343 19.01736 11.17021 -0.000893 0.000541 -0.000279 5.77170 2.54680 18.93338 -0.001813 0.001851 -0.001172 7.80057 20.65663 9.17823 0.003983 -0.000157 0.001430 -0.79417 17.42627 16.66427 0.000236 0.001130 0.000600 3.67692 22.65876 10.29900 0.001881 -0.000771 0.002606 2.80097 15.68467 15.34524 0.004842 -0.002032 0.001680 4.75049 19.38339 14.11623 0.000355 -0.003589 0.000408 2.95799 6.28440 11.17021 -0.000893 0.000541 -0.000279 4.71714 15.27975 18.93338 -0.001813 0.001851 -0.001172 1.84553 12.68712 18.99625 0.002408 0.000252 0.002168 0.26039 4.69332 16.66427 0.000236 0.001130 0.000600 3.85553 2.95171 15.34524 0.004842 -0.002032 0.001680 0.79097 25.42007 18.99625 0.002408 0.000252 0.002168 1.62620 9.72623 10.33305 0.000279 -0.003158 0.001041 7.71150 10.27509 11.24140 0.002944 0.002102 -0.000197 3.06438 5.99905 15.65580 0.003311 -0.000307 -0.003712 4.66168 19.66651 9.60094 0.001919 -0.002863 0.005344 2.85821 3.60442 18.39413 -0.004087 0.002688 -0.003495 0.57164 22.45918 10.33305 0.000279 -0.003158 0.001041 5.97087 16.16087 15.52538 0.002394 -0.000087 0.002278 6.65694 23.00804 11.24140 0.002944 0.002102 -0.000197 -0.15032 14.90889 14.52033 -0.000160 0.001612 0.004250 2.00982 18.73201 15.65580 0.003311 -0.000307 -0.003712 5.71624 6.93356 9.60094 0.001919 -0.002863 0.005344 1.80365 16.33737 18.39413 -0.004087 0.002688 -0.003495 4.57682 12.04787 20.02412 -0.002148 0.001190 0.000764 7.02543 3.42791 15.52538 0.002394 -0.000087 0.002278 0.90424 2.17594 14.52033 -0.000160 0.001612 0.004250 3.52226 24.78083 20.02412 -0.002148 0.001190 0.000764 ----------------------------------------------------------------------------------- total drift: -0.036547 -0.071344 0.027343 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8423018580 eV energy without entropy= -1371.8423018580 energy(sigma->0) = -1371.84230186 d Force = 0.4200199E-03[ 0.399E-03, 0.441E-03] d Energy = 0.4411783E-03-0.212E-04 d Force = 0.4057833E-01[ 0.412E-01, 0.400E-01] d Ewald = 0.4057849E-01-0.164E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000441 1 .order -0.000420 -0.000441 -0.000399 (g-gl).g = 0.402E-02 g.g = 0.388E-02 gl.gl = 0.213E-02 g(Force) = 0.388E-02 g(Stress)= 0.000E+00 ortho =-0.283E-04 gamma = 1.89224 trial = 0.11527 opt step = 0.46108 (harmonic = 1.20833) maximal distance =0.00327470 next E = -1371.844172 (d E = -0.00231) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.3483979E-03 (-0.4426926E-01) number of electron 1119.9999943 magnetization augmentation part 70.0680914 magnetization free energy = -0.135112546263E+04 energy without entropy= -0.135112546263E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.8865106E-03 (-0.9848864E-03) number of electron 1119.9999943 magnetization augmentation part 70.0687769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 0.9952 free energy = -0.135112634914E+04 energy without entropy= -0.135112634914E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3976408E-04 (-0.2468822E-04) number of electron 1119.9999943 magnetization augmentation part 70.0684268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 1.0315 1.7596 free energy = -0.135112630938E+04 energy without entropy= -0.135112630938E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4909831E-05 (-0.1439753E-04) number of electron 1119.9999943 magnetization augmentation part 70.0680875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 2.1546 0.9611 0.9611 free energy = -0.135112630447E+04 energy without entropy= -0.135112630447E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.5414622E-06 (-0.2059650E-05) number of electron 1119.9999943 magnetization augmentation part 70.0680875 magnetization free energy = -0.135112630501E+04 energy without entropy= -0.135112630501E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3479 2 -42.7117 3 -43.3479 4 -42.7286 5 -42.8699 6 -43.0030 7 -42.6982 8 -42.7117 9 -42.6080 10 -42.7286 11 -42.8699 12 -42.9601 13 -43.0030 14 -42.6982 15 -42.6080 16 -42.9601 17 -98.0455 18 -98.7618 19 -98.7056 20 -98.1425 21 -98.0455 22 -98.5089 23 -98.7698 24 -98.7618 25 -98.7056 26 -98.1425 27 -98.8574 28 -98.5089 29 -98.7698 30 -98.5181 31 -98.8574 32 -98.5181 33 -77.6556 34 -77.8601 35 -77.8628 36 -77.1954 37 -78.8475 38 -77.6556 39 -78.0715 40 -78.4397 41 -78.2574 42 -78.4352 43 -77.6684 44 -78.2859 45 -78.3575 46 -77.4693 47 -78.3701 48 -78.0148 49 -77.9792 50 -77.8601 51 -78.2529 52 -78.3470 53 -77.8628 54 -78.1682 55 -78.5269 56 -78.3063 57 -78.2915 58 -77.8156 59 -77.1954 60 -77.8275 61 -78.0837 62 -78.5483 63 -78.5759 64 -78.8344 65 -78.5912 66 -78.4123 67 -78.4304 68 -78.1803 69 -78.8475 70 -78.7874 71 -79.1891 72 -78.5608 73 -78.6508 74 -78.8921 75 -78.1587 76 -78.0715 77 -78.4397 78 -78.1174 79 -78.2574 80 -78.4352 81 -77.6684 82 -78.4443 83 -78.2859 84 -78.3575 85 -77.4693 86 -78.3703 87 -78.3701 88 -78.0148 89 -77.9792 90 -78.4884 91 -78.2529 92 -78.3470 93 -78.1276 94 -78.1682 95 -78.5269 96 -78.2368 97 -78.3063 98 -78.2915 99 -77.8156 100 -78.3435 101 -77.8275 102 -78.0837 103 -77.8594 104 -78.5483 105 -78.8044 106 -78.4325 107 -78.8857 108 -78.5759 109 -78.8344 110 -78.5912 111 -78.7410 112 -78.4123 113 -78.4304 114 -78.1803 115 -79.1005 116 -78.7874 117 -79.1891 118 -79.1349 119 -78.5608 120 -78.6508 121 -78.8921 122 -78.6600 123 -78.1587 124 -78.6472 125 -78.1174 126 -78.4443 127 -78.3703 128 -78.4884 129 -78.1276 130 -78.2368 131 -78.3435 132 -77.8594 133 -78.8044 134 -78.4325 135 -78.8857 136 -78.7410 137 -79.1005 138 -79.1349 139 -78.6600 140 -78.6472 141 -42.6104 142 -42.1480 143 -41.8715 144 -42.2018 145 -41.8481 146 -42.0678 147 -41.3753 148 -41.5903 149 -42.3683 150 -42.3643 151 -41.7319 152 -41.8598 153 -41.8371 154 -42.0118 155 -41.7855 156 -41.2627 157 -42.6104 158 -42.0350 159 -42.4115 160 -42.1480 161 -42.0573 162 -42.4353 163 -41.5858 164 -42.1037 165 -42.8470 166 -42.1185 167 -42.0702 168 -41.8335 169 -41.6398 170 -42.2761 171 -41.8715 172 -42.5795 173 -42.2018 174 -42.2292 175 -41.4654 176 -43.0478 177 -42.1027 178 -40.9308 179 -41.8481 180 -42.0678 181 -41.3753 182 -41.8194 183 -41.5903 184 -42.3683 185 -42.3643 186 -42.3076 187 -41.7319 188 -41.8598 189 -41.8371 190 -42.4346 191 -42.0118 192 -41.7855 193 -41.2627 194 -42.5235 195 -42.0350 196 -42.4115 197 -42.6001 198 -42.0573 199 -42.4353 200 -42.7456 201 -41.5858 202 -42.1037 203 -42.8470 204 -42.1740 205 -42.1185 206 -42.0702 207 -41.8335 208 -41.9475 209 -41.6398 210 -42.1923 211 -42.2761 212 -42.2425 213 -42.5795 214 -42.2292 215 -41.4654 216 -43.0478 217 -42.1027 218 -40.9308 219 -41.8194 220 -42.3076 221 -42.4346 222 -42.5235 223 -42.6001 224 -42.7456 225 -42.1740 226 -41.9475 227 -42.1923 228 -42.2425 229 -39.1742 230 -38.5468 231 -38.7450 232 -38.6784 233 -38.7651 234 -39.1742 235 -39.0221 236 -38.5468 237 -38.7625 238 -38.7450 239 -38.6784 240 -38.7651 241 -38.7654 242 -39.0221 243 -38.7625 244 -38.7654 245 -96.5200 246 -96.3480 247 -96.9422 248 -96.6679 249 -96.7152 250 -96.5200 251 -97.3730 252 -96.3480 253 -97.2389 254 -96.9422 255 -96.6679 256 -96.7152 257 -96.0718 258 -97.3730 259 -97.2389 260 -96.0718 E-fermi : -3.3503 XC(G=0): -4.1977 alpha+bet : -3.4415 Fermi energy: -3.3503300616 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8799 2.00000 2 -31.8799 2.00000 3 -31.7415 2.00000 4 -31.7415 2.00000 5 -31.5013 2.00000 6 -31.5013 2.00000 7 -31.4967 2.00000 8 -31.4967 2.00000 9 -31.4894 2.00000 10 -31.4894 2.00000 11 -31.4725 2.00000 12 -31.4725 2.00000 13 -31.3981 2.00000 14 -31.3981 2.00000 15 -31.2677 2.00000 16 -31.2677 2.00000 17 -27.2444 2.00000 18 -27.2444 2.00000 19 -27.1867 2.00000 20 -27.1867 2.00000 21 -27.1546 2.00000 22 -27.1546 2.00000 23 -27.0517 2.00000 24 -27.0517 2.00000 25 -26.9359 2.00000 26 -26.9359 2.00000 27 -26.8552 2.00000 28 -26.8552 2.00000 29 -26.5081 2.00000 30 -26.5081 2.00000 31 -26.3805 2.00000 32 -26.3805 2.00000 33 -23.8222 2.00000 34 -23.8222 2.00000 35 -23.8127 2.00000 36 -23.8126 2.00000 37 -23.8008 2.00000 38 -23.8007 2.00000 39 -23.6665 2.00000 40 -23.6665 2.00000 41 -23.6176 2.00000 42 -23.6174 2.00000 43 -23.5522 2.00000 44 -23.5513 2.00000 45 -23.4942 2.00000 46 -23.4938 2.00000 47 -23.4677 2.00000 48 -23.4674 2.00000 49 -23.4211 2.00000 50 -23.4175 2.00000 51 -23.4151 2.00000 52 -23.4125 2.00000 53 -23.3703 2.00000 54 -23.3701 2.00000 55 -23.3152 2.00000 56 -23.3150 2.00000 57 -23.2979 2.00000 58 -23.2976 2.00000 59 -23.2143 2.00000 60 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2.00000 110 -22.6339 2.00000 111 -22.5608 2.00000 112 -22.5608 2.00000 113 -22.4316 2.00000 114 -22.4316 2.00000 115 -22.2971 2.00000 116 -22.2971 2.00000 117 -22.2200 2.00000 118 -22.2200 2.00000 119 -22.2071 2.00000 120 -22.2071 2.00000 121 -22.1670 2.00000 122 -22.1670 2.00000 123 -22.1101 2.00000 124 -22.1100 2.00000 125 -17.0034 2.00000 126 -17.0034 2.00000 127 -16.8331 2.00000 128 -16.8331 2.00000 129 -16.6005 2.00000 130 -16.6005 2.00000 131 -16.3641 2.00000 132 -16.3641 2.00000 133 -16.2527 2.00000 134 -16.2526 2.00000 135 -16.1817 2.00000 136 -16.1817 2.00000 137 -15.9508 2.00000 138 -15.9508 2.00000 139 -15.7277 2.00000 140 -15.7277 2.00000 141 -15.4397 2.00000 142 -15.4397 2.00000 143 -15.3164 2.00000 144 -15.3164 2.00000 145 -15.2863 2.00000 146 -15.2863 2.00000 147 -15.2724 2.00000 148 -15.2723 2.00000 149 -15.2385 2.00000 150 -15.2384 2.00000 151 -15.2085 2.00000 152 -15.2085 2.00000 153 -15.0897 2.00000 154 -15.0897 2.00000 155 -15.0682 2.00000 156 -15.0681 2.00000 157 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-0.006112 0.000004 4.72557 10.30087 18.16361 -0.013427 -0.009704 -0.022664 0.63959 21.01879 17.85289 0.008550 0.003712 0.003601 7.48779 4.57359 8.24909 0.010657 -0.000349 -0.002392 0.33850 18.05022 20.68306 0.001461 -0.002192 0.001492 6.21263 9.96444 18.49568 -0.025033 0.020719 0.004458 6.43623 23.43377 13.36234 -0.005735 0.003529 0.002285 0.09448 2.45207 11.25641 -0.003434 0.007275 -0.001370 -0.47215 11.58368 15.36757 0.003717 0.004577 0.005437 4.91932 23.61820 13.56709 -0.005635 0.003643 -0.004242 0.92899 1.72054 12.42392 0.003867 0.006675 0.018009 0.67724 12.60535 15.04429 0.002185 -0.003507 0.000613 -0.00218 21.22507 11.79159 -0.002080 0.003956 0.006286 7.78063 4.26794 13.82083 0.000183 0.002924 -0.001529 -0.43714 13.89076 21.18964 0.003253 0.005949 -0.005712 6.58670 14.58384 16.78649 0.001656 0.003347 -0.003095 0.14425 21.06740 13.34072 0.005116 0.006796 0.004601 7.38932 4.19502 12.29913 0.001115 0.001330 0.002426 -0.09794 15.29586 20.59720 -0.007551 -0.005113 0.003907 6.22422 13.06885 17.01934 -0.000735 -0.002062 -0.004983 1.08588 20.93970 8.97323 0.000002 0.004743 0.002479 5.06032 17.48198 16.89226 0.005224 0.001427 0.006600 1.63080 19.90152 7.91780 -0.001858 0.000527 0.001024 3.62327 17.99113 17.29529 -0.011517 0.003232 -0.000824 6.83675 1.51717 13.77721 -0.005030 0.003801 0.006817 7.35102 0.02994 13.74253 0.001676 -0.001142 -0.002550 6.13138 6.44887 18.42879 -0.005434 0.000622 -0.001399 0.97753 8.75187 19.94608 -0.005238 -0.000809 0.001497 5.88001 8.02389 18.45255 0.000289 0.000195 -0.001345 1.31387 7.13111 19.89394 -0.001937 -0.003108 0.000127 1.68120 2.21850 17.76063 0.008460 0.012075 0.005339 0.87755 1.58096 16.53767 -0.007722 -0.004713 -0.005790 3.67102 23.03383 18.16361 -0.013427 -0.009704 -0.022664 5.15807 22.69739 18.49568 -0.025033 0.020719 0.004458 -1.52671 24.31663 15.36757 0.003717 0.004577 0.005437 -0.37731 25.33831 15.04429 0.002185 -0.003507 0.000613 7.64126 1.85089 16.78649 0.001656 0.003347 -0.003095 7.27878 0.33589 17.01934 -0.000735 -0.002062 -0.004983 6.11488 4.74903 16.89226 0.005224 0.001427 0.006600 4.67783 5.25817 17.29529 -0.011517 0.003232 -0.000824 8.85515 7.92335 9.17818 0.003574 0.000362 0.001994 4.73185 9.92609 10.29967 0.002221 -0.001803 0.003451 5.80530 6.65039 14.11706 0.000053 -0.004243 -0.000478 1.90324 19.01792 11.16967 -0.000007 -0.000152 0.001066 5.77207 2.54711 18.93345 -0.002664 0.002048 -0.001251 7.80059 20.65630 9.17818 0.003574 0.000362 0.001994 -0.79403 17.42607 16.66470 0.000845 0.001306 0.000353 3.67729 22.65905 10.29967 0.002221 -0.001803 0.003451 2.80151 15.68441 15.34561 0.004928 -0.001363 0.001640 4.75074 19.38335 14.11706 0.000053 -0.004243 -0.000478 2.95780 6.28496 11.16967 -0.000007 -0.000152 0.001066 4.71751 15.28007 18.93345 -0.002664 0.002048 -0.001251 1.84559 12.68739 18.99664 0.002817 -0.000799 0.001352 0.26053 4.69312 16.66470 0.000845 0.001306 0.000353 3.85607 2.95146 15.34561 0.004928 -0.001363 0.001640 0.79103 25.42034 18.99664 0.002817 -0.000799 0.001352 1.62660 9.72653 10.33297 -0.000263 -0.004704 -0.000377 7.71166 10.27497 11.24120 0.003229 0.003845 -0.000948 3.06506 5.99894 15.65560 0.001915 -0.001740 -0.002983 4.66171 19.66617 9.60104 0.001433 -0.001858 0.005525 2.85783 3.60449 18.39375 -0.004470 0.000385 -0.003687 0.57204 22.45949 10.33297 -0.000263 -0.004704 -0.000377 5.97096 16.16148 15.52581 0.002763 -0.000150 0.001752 6.65710 23.00792 11.24120 0.003229 0.003845 -0.000948 -0.14993 14.90957 14.52028 -0.000523 0.001222 0.004696 2.01050 18.73190 15.65560 0.001915 -0.001740 -0.002983 5.71627 6.93321 9.60104 0.001433 -0.001858 0.005525 1.80327 16.33744 18.39375 -0.004470 0.000385 -0.003687 4.57708 12.04794 20.02462 -0.000437 0.001148 0.001824 7.02551 3.42853 15.52581 0.002763 -0.000150 0.001752 0.90462 2.17662 14.52028 -0.000523 0.001222 0.004696 3.52252 24.78089 20.02462 -0.000437 0.001148 0.001824 ----------------------------------------------------------------------------------- total drift: -0.018701 -0.078431 0.035100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8431929085 eV energy without entropy= -1371.8431929085 energy(sigma->0) = -1371.84319291 d Force = 0.8730143E-03[ 0.549E-03, 0.120E-02] d Energy = 0.8910506E-03-0.180E-04 d Force = 0.1290484E+00[ 0.135E+00, 0.124E+00] d Ewald = 0.1290482E+00 0.206E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4432293E-02 (-0.1778943E+00) number of electron 1119.9999945 magnetization augmentation part 70.0647237 magnetization free energy = -0.135112187217E+04 energy without entropy= -0.135112187217E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3679253E-02 (-0.4033196E-02) number of electron 1119.9999945 magnetization augmentation part 70.0661747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9810 0.9810 free energy = -0.135112555143E+04 energy without entropy= -0.135112555143E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1779687E-03 (-0.9559159E-04) number of electron 1119.9999945 magnetization augmentation part 70.0653106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 1.0295 1.7554 free energy = -0.135112537346E+04 energy without entropy= -0.135112537346E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3185640E-04 (-0.6064665E-04) number of electron 1119.9999945 magnetization augmentation part 70.0645665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 2.1066 0.9658 0.9658 free energy = -0.135112534160E+04 energy without entropy= -0.135112534160E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.1441149E-05 (-0.1023813E-04) number of electron 1119.9999945 magnetization augmentation part 70.0648286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 2.4373 1.0762 1.0762 0.8161 free energy = -0.135112534016E+04 energy without entropy= -0.135112534016E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2395740E-05 (-0.2707148E-05) number of electron 1119.9999945 magnetization augmentation part 70.0648286 magnetization free energy = -0.135112534256E+04 energy without entropy= -0.135112534256E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3439 2 -42.7104 3 -43.3439 4 -42.7277 5 -42.8674 6 -42.9991 7 -42.6966 8 -42.7104 9 -42.6031 10 -42.7277 11 -42.8674 12 -42.9592 13 -42.9991 14 -42.6966 15 -42.6031 16 -42.9592 17 -98.0463 18 -98.7615 19 -98.7104 20 -98.1401 21 -98.0463 22 -98.5088 23 -98.7666 24 -98.7615 25 -98.7104 26 -98.1401 27 -98.8527 28 -98.5088 29 -98.7666 30 -98.5177 31 -98.8527 32 -98.5177 33 -77.6469 34 -77.8643 35 -77.8489 36 -77.2164 37 -78.8411 38 -77.6469 39 -78.0740 40 -78.4381 41 -78.2555 42 -78.4359 43 -77.6601 44 -78.2873 45 -78.3666 46 -77.4691 47 -78.3713 48 -78.0177 49 -77.9753 50 -77.8643 51 -78.2498 52 -78.3463 53 -77.8489 54 -78.1684 55 -78.5191 56 -78.3047 57 -78.2973 58 -77.8159 59 -77.2164 60 -77.8255 61 -78.0814 62 -78.5486 63 -78.5757 64 -78.8332 65 -78.5858 66 -78.4110 67 -78.4327 68 -78.1817 69 -78.8411 70 -78.7843 71 -79.1886 72 -78.5606 73 -78.6495 74 -78.8893 75 -78.1632 76 -78.0740 77 -78.4381 78 -78.1193 79 -78.2555 80 -78.4359 81 -77.6601 82 -78.4384 83 -78.2873 84 -78.3666 85 -77.4691 86 -78.3636 87 -78.3713 88 -78.0177 89 -77.9753 90 -78.4884 91 -78.2498 92 -78.3463 93 -78.1216 94 -78.1684 95 -78.5191 96 -78.2363 97 -78.3047 98 -78.2973 99 -77.8159 100 -78.3362 101 -77.8255 102 -78.0814 103 -77.8621 104 -78.5486 105 -78.8030 106 -78.4334 107 -78.8823 108 -78.5757 109 -78.8332 110 -78.5858 111 -78.7370 112 -78.4110 113 -78.4327 114 -78.1817 115 -79.1116 116 -78.7843 117 -79.1886 118 -79.1331 119 -78.5606 120 -78.6495 121 -78.8893 122 -78.6626 123 -78.1632 124 -78.6447 125 -78.1193 126 -78.4384 127 -78.3636 128 -78.4884 129 -78.1216 130 -78.2363 131 -78.3362 132 -77.8621 133 -78.8030 134 -78.4334 135 -78.8823 136 -78.7370 137 -79.1116 138 -79.1331 139 -78.6626 140 -78.6447 141 -42.5994 142 -42.1360 143 -41.8782 144 -42.2023 145 -41.8417 146 -42.0674 147 -41.3625 148 -41.5989 149 -42.3671 150 -42.3591 151 -41.7255 152 -41.8665 153 -41.8359 154 -42.0108 155 -41.7869 156 -41.2746 157 -42.5994 158 -42.0307 159 -42.4118 160 -42.1360 161 -42.0529 162 -42.4439 163 -41.5852 164 -42.0994 165 -42.8396 166 -42.1150 167 -42.0689 168 -41.8332 169 -41.6454 170 -42.2781 171 -41.8782 172 -42.5764 173 -42.2023 174 -42.2272 175 -41.4656 176 -43.0379 177 -42.1050 178 -40.9280 179 -41.8417 180 -42.0674 181 -41.3625 182 -41.8060 183 -41.5989 184 -42.3671 185 -42.3591 186 -42.2984 187 -41.7255 188 -41.8665 189 -41.8359 190 -42.4474 191 -42.0108 192 -41.7869 193 -41.2746 194 -42.5340 195 -42.0307 196 -42.4118 197 -42.5908 198 -42.0529 199 -42.4439 200 -42.7411 201 -41.5852 202 -42.0994 203 -42.8396 204 -42.1800 205 -42.1150 206 -42.0689 207 -41.8332 208 -41.9490 209 -41.6454 210 -42.1901 211 -42.2781 212 -42.2364 213 -42.5764 214 -42.2272 215 -41.4656 216 -43.0379 217 -42.1050 218 -40.9280 219 -41.8060 220 -42.2984 221 -42.4474 222 -42.5340 223 -42.5908 224 -42.7411 225 -42.1800 226 -41.9490 227 -42.1901 228 -42.2364 229 -39.1767 230 -38.5501 231 -38.7439 232 -38.6797 233 -38.7645 234 -39.1767 235 -39.0198 236 -38.5501 237 -38.7599 238 -38.7439 239 -38.6797 240 -38.7645 241 -38.7640 242 -39.0198 243 -38.7599 244 -38.7640 245 -96.5202 246 -96.3482 247 -96.9423 248 -96.6701 249 -96.7164 250 -96.5202 251 -97.3722 252 -96.3482 253 -97.2358 254 -96.9423 255 -96.6701 256 -96.7164 257 -96.0682 258 -97.3722 259 -97.2358 260 -96.0682 E-fermi : -3.3509 XC(G=0): -4.1982 alpha+bet : -3.4415 Fermi energy: -3.3508966411 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8824 2.00000 2 -31.8824 2.00000 3 -31.7394 2.00000 4 -31.7394 2.00000 5 -31.4998 2.00000 6 -31.4998 2.00000 7 -31.4945 2.00000 8 -31.4945 2.00000 9 -31.4884 2.00000 10 -31.4884 2.00000 11 -31.4714 2.00000 12 -31.4714 2.00000 13 -31.3993 2.00000 14 -31.3993 2.00000 15 -31.2709 2.00000 16 -31.2709 2.00000 17 -27.2393 2.00000 18 -27.2393 2.00000 19 -27.1838 2.00000 20 -27.1838 2.00000 21 -27.1537 2.00000 22 -27.1537 2.00000 23 -27.0556 2.00000 24 -27.0556 2.00000 25 -26.9333 2.00000 26 -26.9333 2.00000 27 -26.8516 2.00000 28 -26.8516 2.00000 29 -26.5008 2.00000 30 -26.5007 2.00000 31 -26.3797 2.00000 32 -26.3797 2.00000 33 -23.8233 2.00000 34 -23.8233 2.00000 35 -23.8157 2.00000 36 -23.8157 2.00000 37 -23.8012 2.00000 38 -23.8011 2.00000 39 -23.6626 2.00000 40 -23.6626 2.00000 41 -23.6143 2.00000 42 -23.6141 2.00000 43 -23.5475 2.00000 44 -23.5466 2.00000 45 -23.4932 2.00000 46 -23.4929 2.00000 47 -23.4574 2.00000 48 -23.4571 2.00000 49 -23.4191 2.00000 50 -23.4151 2.00000 51 -23.4132 2.00000 52 -23.4102 2.00000 53 -23.3674 2.00000 54 -23.3672 2.00000 55 -23.3121 2.00000 56 -23.3120 2.00000 57 -23.2949 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2.00000 155 -15.0671 2.00000 156 -15.0671 2.00000 157 -15.0390 2.00000 158 -15.0390 2.00000 159 -15.0275 2.00000 160 -15.0275 2.00000 161 -15.0173 2.00000 162 -15.0172 2.00000 163 -15.0079 2.00000 164 -15.0077 2.00000 165 -14.9976 2.00000 166 -14.9975 2.00000 167 -14.9868 2.00000 168 -14.9867 2.00000 169 -14.9797 2.00000 170 -14.9797 2.00000 171 -14.9505 2.00000 172 -14.9505 2.00000 173 -14.9353 2.00000 174 -14.9351 2.00000 175 -14.9312 2.00000 176 -14.9312 2.00000 177 -14.9127 2.00000 178 -14.9127 2.00000 179 -14.8850 2.00000 180 -14.8850 2.00000 181 -14.8775 2.00000 182 -14.8775 2.00000 183 -14.8032 2.00000 184 -14.8032 2.00000 185 -14.7731 2.00000 186 -14.7730 2.00000 187 -14.6845 2.00000 188 -14.6845 2.00000 189 -13.2109 2.00000 190 -13.2108 2.00000 191 -13.1525 2.00000 192 -13.1518 2.00000 193 -12.9956 2.00000 194 -12.9927 2.00000 195 -12.8564 2.00000 196 -12.8417 2.00000 197 -12.7621 2.00000 198 -12.7391 2.00000 199 -12.5801 2.00000 200 -12.5777 2.00000 201 -12.4389 2.00000 202 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0.006600 -0.09862 15.29446 20.59818 -0.006868 0.010091 0.001200 6.22525 13.07012 17.01831 -0.001291 -0.012460 -0.002262 1.08484 20.94017 8.97210 0.001783 0.011481 0.006367 5.06074 17.48273 16.89263 0.001892 0.000665 0.005337 1.62927 19.90137 7.91697 -0.008857 0.001678 0.008509 3.62245 17.99112 17.29429 0.002362 0.002116 0.002462 6.83548 1.51842 13.77658 -0.005222 -0.003281 0.002151 7.35265 0.03206 13.74175 -0.005707 0.000320 -0.004525 6.13176 6.44943 18.42813 -0.008671 -0.000855 0.000043 0.97839 8.75046 19.94853 -0.016052 -0.020537 -0.013584 5.88238 8.02463 18.45154 -0.004835 0.002767 -0.003828 1.31434 7.13032 19.89435 -0.010866 -0.001566 -0.005369 1.68082 2.21826 17.76022 -0.010835 -0.015043 -0.002615 0.87662 1.58049 16.53686 -0.003708 -0.007837 0.011378 3.66459 23.02938 18.15375 -0.018794 -0.012012 -0.023812 5.15069 22.70230 18.49772 -0.031649 0.021463 -0.003529 -1.52544 24.31760 15.36976 0.026353 0.005436 -0.002233 -0.37550 25.33895 15.04493 0.001481 -0.014570 0.001658 7.64209 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0.001595 0.79114 25.42088 18.99744 0.003724 -0.001812 0.000048 1.62739 9.72714 10.33281 -0.002112 -0.006558 -0.001437 7.71200 10.27473 11.24079 0.004815 0.006771 -0.003634 3.06643 5.99873 15.65520 -0.000700 -0.002777 -0.002433 4.66177 19.66547 9.60123 0.001378 0.000390 0.004572 2.85708 3.60463 18.39300 -0.004675 -0.003103 -0.004037 0.57283 22.46010 10.33281 -0.002112 -0.006558 -0.001437 5.97113 16.16270 15.52666 0.004361 -0.000905 0.000881 6.65744 23.00769 11.24079 0.004815 0.006771 -0.003634 -0.14917 14.91095 14.52020 -0.001342 -0.000688 0.006465 2.01187 18.73168 15.65520 -0.000700 -0.002777 -0.002433 5.71632 6.93252 9.60123 0.001378 0.000390 0.004572 1.80252 16.33759 18.39300 -0.004675 -0.003103 -0.004037 4.57761 12.04806 20.02560 0.000699 0.001330 0.002644 7.02569 3.42975 15.52666 0.004361 -0.000905 0.000881 0.90539 2.17799 14.52020 -0.001342 -0.000688 0.006465 3.52305 24.78101 20.02560 0.000699 0.001330 0.002644 ----------------------------------------------------------------------------------- total drift: -0.023961 -0.078914 0.009215 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8429845258 eV energy without entropy= -1371.8429845258 energy(sigma->0) = -1371.84298453 d Force =-0.2419249E-03[-0.158E-02, 0.110E-02] d Energy =-0.2083828E-03-0.335E-04 d Force = 0.2910058E+00[ 0.313E+00, 0.269E+00] d Ewald = 0.2910069E+00-0.108E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.3058923E-03 (-0.6189031E-01) number of electron 1119.9999944 magnetization augmentation part 70.0671650 magnetization free energy = -0.135112503427E+04 energy without entropy= -0.135112503427E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1266782E-02 (-0.1393654E-02) number of electron 1119.9999944 magnetization augmentation part 70.0664878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9731 0.9731 free energy = -0.135112630105E+04 energy without entropy= -0.135112630105E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6342800E-04 (-0.3299268E-04) number of electron 1119.9999944 magnetization augmentation part 70.0667604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 1.0378 1.7173 free energy = -0.135112623762E+04 energy without entropy= -0.135112623762E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.9359661E-05 (-0.2110066E-04) number of electron 1119.9999944 magnetization augmentation part 70.0671343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 2.0853 0.9641 0.9641 free energy = -0.135112622826E+04 energy without entropy= -0.135112622826E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2388260E-06 (-0.3164604E-05) number of electron 1119.9999944 magnetization augmentation part 70.0671343 magnetization free energy = -0.135112622802E+04 energy without entropy= -0.135112622802E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3458 2 -42.7112 3 -43.3458 4 -42.7280 5 -42.8690 6 -43.0005 7 -42.6973 8 -42.7112 9 -42.6046 10 -42.7280 11 -42.8690 12 -42.9596 13 -43.0005 14 -42.6973 15 -42.6046 16 -42.9596 17 -98.0459 18 -98.7613 19 -98.7081 20 -98.1400 21 -98.0459 22 -98.5087 23 -98.7681 24 -98.7613 25 -98.7081 26 -98.1400 27 -98.8547 28 -98.5087 29 -98.7681 30 -98.5176 31 -98.8547 32 -98.5176 33 -77.6523 34 -77.8618 35 -77.8575 36 -77.2041 37 -78.8446 38 -77.6523 39 -78.0725 40 -78.4387 41 -78.2564 42 -78.4360 43 -77.6637 44 -78.2859 45 -78.3617 46 -77.4678 47 -78.3702 48 -78.0168 49 -77.9764 50 -77.8618 51 -78.2517 52 -78.3463 53 -77.8575 54 -78.1681 55 -78.5232 56 -78.3054 57 -78.2944 58 -77.8145 59 -77.2041 60 -77.8268 61 -78.0823 62 -78.5484 63 -78.5761 64 -78.8337 65 -78.5878 66 -78.4115 67 -78.4321 68 -78.1800 69 -78.8446 70 -78.7859 71 -79.1886 72 -78.5609 73 -78.6498 74 -78.8896 75 -78.1621 76 -78.0725 77 -78.4387 78 -78.1178 79 -78.2564 80 -78.4360 81 -77.6637 82 -78.4411 83 -78.2859 84 -78.3617 85 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-41.5861 164 -42.1014 165 -42.8424 166 -42.1174 167 -42.0691 168 -41.8316 169 -41.6438 170 -42.2786 171 -41.8742 172 -42.5778 173 -42.2019 174 -42.2278 175 -41.4649 176 -43.0429 177 -42.1033 178 -40.9290 179 -41.8461 180 -42.0673 181 -41.3689 182 -41.8126 183 -41.5943 184 -42.3672 185 -42.3606 186 -42.3029 187 -41.7295 188 -41.8633 189 -41.8360 190 -42.4406 191 -42.0108 192 -41.7868 193 -41.2666 194 -42.5279 195 -42.0332 196 -42.4112 197 -42.5955 198 -42.0551 199 -42.4383 200 -42.7435 201 -41.5861 202 -42.1014 203 -42.8424 204 -42.1757 205 -42.1174 206 -42.0691 207 -41.8316 208 -41.9474 209 -41.6438 210 -42.1907 211 -42.2786 212 -42.2395 213 -42.5778 214 -42.2278 215 -41.4649 216 -43.0429 217 -42.1033 218 -40.9290 219 -41.8126 220 -42.3029 221 -42.4406 222 -42.5279 223 -42.5955 224 -42.7435 225 -42.1757 226 -41.9474 227 -42.1907 228 -42.2395 229 -39.1765 230 -38.5493 231 -38.7441 232 -38.6796 233 -38.7641 234 -39.1765 235 -39.0203 236 -38.5493 237 -38.7607 238 -38.7441 239 -38.6796 240 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20.65603 9.17814 0.003015 0.000595 0.002473 -0.79392 17.42591 16.66505 0.000989 0.002164 -0.000095 3.67759 22.65928 10.30022 0.002217 -0.002576 0.003798 2.80195 15.68420 15.34591 0.004856 -0.001145 0.001801 4.75095 19.38331 14.11774 0.000504 -0.005124 -0.000689 2.95764 6.28542 11.16922 0.000807 -0.000826 0.002986 4.71782 15.28032 18.93350 -0.003649 0.002240 -0.001049 1.84563 12.68761 18.99697 0.002993 -0.001041 0.001270 0.26064 4.69295 16.66505 0.000989 0.002164 -0.000095 3.85651 2.95125 15.34591 0.004856 -0.001145 0.001801 0.79107 25.42056 18.99697 0.002993 -0.001041 0.001270 1.62692 9.72678 10.33290 -0.000906 -0.006234 -0.001505 7.71180 10.27487 11.24103 0.003603 0.004732 -0.002089 3.06562 5.99886 15.65544 0.000430 -0.001613 -0.002661 4.66173 19.66588 9.60112 0.001222 -0.001034 0.004503 2.85753 3.60455 18.39344 -0.004698 -0.000860 -0.003641 0.57236 22.45974 10.33290 -0.000906 -0.006234 -0.001505 5.97103 16.16198 15.52616 0.003769 -0.000951 0.001417 6.65724 23.00783 11.24103 0.003603 0.004732 -0.002089 -0.14962 14.91014 14.52025 -0.001465 0.000238 0.005387 2.01106 18.73181 15.65544 0.000430 -0.001613 -0.002661 5.71629 6.93293 9.60112 0.001222 -0.001034 0.004503 1.80297 16.33750 18.39344 -0.004698 -0.000860 -0.003641 4.57730 12.04799 20.02502 0.000258 0.000842 0.002770 7.02559 3.42903 15.52616 0.003769 -0.000951 0.001417 0.90494 2.17718 14.52025 -0.001465 0.000238 0.005387 3.52274 24.78094 20.02502 0.000258 0.000842 0.002770 ----------------------------------------------------------------------------------- total drift: -0.013542 -0.072776 0.023184 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8434302149 eV energy without entropy= -1371.8434302149 energy(sigma->0) = -1371.84343021 d Force = 0.4649371E-03[-0.393E-05, 0.934E-03] d Energy = 0.4456892E-03 0.192E-04 d Force =-0.1770769E+00[-0.169E+00,-0.185E+00] d Ewald =-0.1770773E+00 0.403E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.9324875E-04 (-0.8337360E-02) number of electron 1119.9999944 magnetization augmentation part 70.0656911 magnetization free energy = -0.135112632151E+04 energy without entropy= -0.135112632151E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1667256E-03 (-0.1871010E-03) number of electron 1119.9999944 magnetization augmentation part 70.0662010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 0.9540 free energy = -0.135112648824E+04 energy without entropy= -0.135112648824E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.8249161E-05 (-0.4160591E-05) number of electron 1119.9999944 magnetization augmentation part 70.0662010 magnetization free energy = -0.135112647999E+04 energy without entropy= -0.135112647999E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3461 2 -42.7112 3 -43.3461 4 -42.7281 5 -42.8695 6 -43.0001 7 -42.6974 8 -42.7112 9 -42.6044 10 -42.7281 11 -42.8695 12 -42.9594 13 -43.0001 14 -42.6974 15 -42.6044 16 -42.9594 17 -98.0460 18 -98.7615 19 -98.7086 20 -98.1404 21 -98.0460 22 -98.5089 23 -98.7681 24 -98.7615 25 -98.7086 26 -98.1404 27 -98.8542 28 -98.5089 29 -98.7681 30 -98.5178 31 -98.8542 32 -98.5178 33 -77.6533 34 -77.8616 35 -77.8598 36 -77.2014 37 -78.8438 38 -77.6533 39 -78.0722 40 -78.4392 41 -78.2567 42 -78.4385 43 -77.6647 44 -78.2854 45 -78.3615 46 -77.4675 47 -78.3709 48 -78.0159 49 -77.9767 50 -77.8616 51 -78.2516 52 -78.3471 53 -77.8598 54 -78.1683 55 -78.5223 56 -78.3058 57 -78.2952 58 -77.8147 59 -77.2014 60 -77.8278 61 -78.0821 62 -78.5489 63 -78.5762 64 -78.8337 65 -78.5868 66 -78.4116 67 -78.4321 68 -78.1806 69 -78.8438 70 -78.7855 71 -79.1885 72 -78.5609 73 -78.6503 74 -78.8900 75 -78.1619 76 -78.0722 77 -78.4392 78 -78.1181 79 -78.2567 80 -78.4385 81 -77.6647 82 -78.4407 83 -78.2854 84 -78.3615 85 -77.4675 86 -78.3668 87 -78.3709 88 -78.0159 89 -77.9767 90 -78.4862 91 -78.2516 92 -78.3471 93 -78.1246 94 -78.1683 95 -78.5223 96 -78.2374 97 -78.3058 98 -78.2952 99 -77.8147 100 -78.3388 101 -77.8278 102 -78.0821 103 -77.8601 104 -78.5489 105 -78.8037 106 -78.4323 107 -78.8828 108 -78.5762 109 -78.8337 110 -78.5867 111 -78.7383 112 -78.4116 113 -78.4321 114 -78.1806 115 -79.1074 116 -78.7855 117 -79.1885 118 -79.1340 119 -78.5609 120 -78.6503 121 -78.8900 122 -78.6611 123 -78.1619 124 -78.6454 125 -78.1181 126 -78.4407 127 -78.3668 128 -78.4862 129 -78.1246 130 -78.2374 131 -78.3388 132 -77.8601 133 -78.8037 134 -78.4323 135 -78.8828 136 -78.7383 137 -79.1074 138 -79.1340 139 -78.6611 140 -78.6454 141 -42.6053 142 -42.1437 143 -41.8746 144 -42.2026 145 -41.8480 146 -42.0681 147 -41.3663 148 -41.5940 149 -42.3666 150 -42.3599 151 -41.7296 152 -41.8654 153 -41.8360 154 -42.0102 155 -41.7858 156 -41.2678 157 -42.6053 158 -42.0343 159 -42.4118 160 -42.1437 161 -42.0537 162 -42.4368 163 -41.5867 164 -42.1017 165 -42.8428 166 -42.1159 167 -42.0697 168 -41.8321 169 -41.6432 170 -42.2786 171 -41.8746 172 -42.5779 173 -42.2026 174 -42.2276 175 -41.4648 176 -43.0429 177 -42.1034 178 -40.9286 179 -41.8480 180 -42.0681 181 -41.3663 182 -41.8100 183 -41.5940 184 -42.3666 185 -42.3599 186 -42.3026 187 -41.7296 188 -41.8654 189 -41.8360 190 -42.4422 191 -42.0102 192 -41.7858 193 -41.2678 194 -42.5287 195 -42.0343 196 -42.4118 197 -42.5953 198 -42.0537 199 -42.4368 200 -42.7440 201 -41.5867 202 -42.1017 203 -42.8428 204 -42.1767 205 -42.1159 206 -42.0697 207 -41.8321 208 -41.9479 209 -41.6432 210 -42.1914 211 -42.2786 212 -42.2382 213 -42.5779 214 -42.2276 215 -41.4648 216 -43.0429 217 -42.1034 218 -40.9286 219 -41.8100 220 -42.3026 221 -42.4422 222 -42.5287 223 -42.5953 224 -42.7440 225 -42.1767 226 -41.9479 227 -42.1914 228 -42.2382 229 -39.1763 230 -38.5489 231 -38.7442 232 -38.6795 233 -38.7640 234 -39.1763 235 -39.0204 236 -38.5489 237 -38.7608 238 -38.7442 239 -38.6795 240 -38.7640 241 -38.7641 242 -39.0204 243 -38.7608 244 -38.7641 245 -96.5205 246 -96.3488 247 -96.9423 248 -96.6693 249 -96.7154 250 -96.5205 251 -97.3723 252 -96.3488 253 -97.2369 254 -96.9423 255 -96.6693 256 -96.7154 257 -96.0691 258 -97.3722 259 -97.2369 260 -96.0691 E-fermi : -3.3511 XC(G=0): -4.1979 alpha+bet : -3.4415 Fermi energy: -3.3510845431 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8820 2.00000 2 -31.8820 2.00000 3 -31.7399 2.00000 4 -31.7399 2.00000 5 -31.4999 2.00000 6 -31.4999 2.00000 7 -31.4951 2.00000 8 -31.4951 2.00000 9 -31.4882 2.00000 10 -31.4882 2.00000 11 -31.4718 2.00000 12 -31.4718 2.00000 13 -31.3992 2.00000 14 -31.3992 2.00000 15 -31.2697 2.00000 16 -31.2697 2.00000 17 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-22.2964 2.00000 117 -22.2164 2.00000 118 -22.2164 2.00000 119 -22.2037 2.00000 120 -22.2037 2.00000 121 -22.1623 2.00000 122 -22.1623 2.00000 123 -22.1140 2.00000 124 -22.1140 2.00000 125 -17.0028 2.00000 126 -17.0028 2.00000 127 -16.8311 2.00000 128 -16.8310 2.00000 129 -16.6007 2.00000 130 -16.6006 2.00000 131 -16.3642 2.00000 132 -16.3642 2.00000 133 -16.2541 2.00000 134 -16.2540 2.00000 135 -16.1823 2.00000 136 -16.1823 2.00000 137 -15.9518 2.00000 138 -15.9518 2.00000 139 -15.7250 2.00000 140 -15.7250 2.00000 141 -15.4418 2.00000 142 -15.4418 2.00000 143 -15.3185 2.00000 144 -15.3185 2.00000 145 -15.2884 2.00000 146 -15.2884 2.00000 147 -15.2708 2.00000 148 -15.2707 2.00000 149 -15.2368 2.00000 150 -15.2368 2.00000 151 -15.2070 2.00000 152 -15.2070 2.00000 153 -15.0884 2.00000 154 -15.0884 2.00000 155 -15.0670 2.00000 156 -15.0669 2.00000 157 -15.0394 2.00000 158 -15.0393 2.00000 159 -15.0280 2.00000 160 -15.0280 2.00000 161 -15.0175 2.00000 162 -15.0174 2.00000 163 -15.0081 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-11.5792 2.00000 212 -11.5717 2.00000 213 -11.5115 2.00000 214 -11.5042 2.00000 215 -11.4008 2.00000 216 -11.3993 2.00000 217 -11.3733 2.00000 218 -11.3723 2.00000 219 -11.3584 2.00000 220 -11.3546 2.00000 221 -11.2758 2.00000 222 -11.2750 2.00000 223 -11.1998 2.00000 224 -11.1982 2.00000 225 -11.1762 2.00000 226 -11.1709 2.00000 227 -11.1520 2.00000 228 -11.1509 2.00000 229 -11.1136 2.00000 230 -11.1065 2.00000 231 -11.0493 2.00000 232 -11.0470 2.00000 233 -11.0110 2.00000 234 -11.0105 2.00000 235 -10.9783 2.00000 236 -10.9723 2.00000 237 -10.9586 2.00000 238 -10.9560 2.00000 239 -10.9379 2.00000 240 -10.9369 2.00000 241 -10.8987 2.00000 242 -10.8949 2.00000 243 -10.8556 2.00000 244 -10.8556 2.00000 245 -10.8284 2.00000 246 -10.8240 2.00000 247 -10.7881 2.00000 248 -10.7854 2.00000 249 -10.7575 2.00000 250 -10.7450 2.00000 251 -10.7398 2.00000 252 -10.7335 2.00000 253 -10.6958 2.00000 254 -10.6612 2.00000 255 -10.5729 2.00000 256 -10.5385 2.00000 257 -10.5078 2.00000 258 -10.5045 2.00000 259 -10.4785 2.00000 260 -10.4765 2.00000 261 -10.4592 2.00000 262 -10.3748 2.00000 263 -10.3657 2.00000 264 -10.3502 2.00000 265 -10.3021 2.00000 266 -10.2960 2.00000 267 -10.2911 2.00000 268 -10.2844 2.00000 269 -10.2729 2.00000 270 -10.2302 2.00000 271 -10.1576 2.00000 272 -10.1544 2.00000 273 -10.0801 2.00000 274 -10.0781 2.00000 275 -9.9950 2.00000 276 -9.9903 2.00000 277 -9.9445 2.00000 278 -9.9444 2.00000 279 -9.9329 2.00000 280 -9.9224 2.00000 281 -9.8875 2.00000 282 -9.8812 2.00000 283 -9.8529 2.00000 284 -9.8521 2.00000 285 -9.7770 2.00000 286 -9.7768 2.00000 287 -9.7542 2.00000 288 -9.7482 2.00000 289 -9.6162 2.00000 290 -9.6141 2.00000 291 -9.5335 2.00000 292 -9.5315 2.00000 293 -9.2158 2.00000 294 -9.2155 2.00000 295 -9.0556 2.00000 296 -9.0476 2.00000 297 -8.9516 2.00000 298 -8.9254 2.00000 299 -8.8855 2.00000 300 -8.8852 2.00000 301 -8.8518 2.00000 302 -8.8227 2.00000 303 -8.7215 2.00000 304 -8.7213 2.00000 305 -8.6616 2.00000 306 -8.6486 2.00000 307 -8.6434 2.00000 308 -8.6371 2.00000 309 -8.5585 2.00000 310 -8.5477 2.00000 311 -8.5438 2.00000 312 -8.5237 2.00000 313 -8.4954 2.00000 314 -8.4934 2.00000 315 -8.4567 2.00000 316 -8.4530 2.00000 317 -8.4026 2.00000 318 -8.3785 2.00000 319 -8.3574 2.00000 320 -8.3533 2.00000 321 -8.2564 2.00000 322 -8.2538 2.00000 323 -8.1871 2.00000 324 -8.1812 2.00000 325 -8.1547 2.00000 326 -8.1400 2.00000 327 -8.1027 2.00000 328 -8.0980 2.00000 329 -8.0540 2.00000 330 -8.0528 2.00000 331 -8.0201 2.00000 332 -8.0181 2.00000 333 -8.0050 2.00000 334 -7.9973 2.00000 335 -7.6052 2.00000 336 -7.6023 2.00000 337 -7.5159 2.00000 338 -7.5001 2.00000 339 -7.4842 2.00000 340 -7.4819 2.00000 341 -7.4456 2.00000 342 -7.4451 2.00000 343 -7.3221 2.00000 344 -7.3148 2.00000 345 -7.2670 2.00000 346 -7.2623 2.00000 347 -7.2387 2.00000 348 -7.2301 2.00000 349 -7.2113 2.00000 350 -7.2040 2.00000 351 -7.1642 2.00000 352 -7.1630 2.00000 353 -7.1353 2.00000 354 -7.1289 2.00000 355 -7.1229 2.00000 356 -7.1227 2.00000 357 -7.1100 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3.06592 5.99880 15.65534 -0.000088 -0.002183 -0.002301 4.66175 19.66573 9.60118 0.001120 -0.000728 0.004119 2.85734 3.60458 18.39326 -0.004588 -0.001525 -0.003766 0.57253 22.45984 10.33286 -0.001413 -0.006171 -0.001360 5.97108 16.16224 15.52635 0.003904 -0.000977 0.001181 6.65733 23.00780 11.24093 0.003800 0.004762 -0.002283 -0.14946 14.91043 14.52026 -0.001762 -0.000276 0.004651 2.01136 18.73176 15.65534 -0.000088 -0.002183 -0.002301 5.71631 6.93277 9.60118 0.001120 -0.000728 0.004119 1.80278 16.33753 18.39326 -0.004588 -0.001525 -0.003766 4.57741 12.04802 20.02525 0.000613 0.001231 0.002729 7.02564 3.42929 15.52635 0.003904 -0.000977 0.001181 0.90510 2.17748 14.52026 -0.001762 -0.000276 0.004651 3.52285 24.78097 20.02525 0.000613 0.001231 0.002729 ----------------------------------------------------------------------------------- total drift: -0.018342 -0.078595 0.019210 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8439602861 eV energy without entropy= -1371.8439602861 energy(sigma->0) = -1371.84396029 d Force = 0.5168665E-03[ 0.463E-03, 0.571E-03] d Energy = 0.5300712E-03-0.132E-04 d Force = 0.6772505E+00[ 0.678E+00, 0.676E+00] d Ewald = 0.6772514E+00-0.937E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000530 1 .order -0.000517 -0.000571 -0.000463 (g-gl).g = 0.593E-02 g.g = 0.580E-02 gl.gl = 0.388E-02 g(Force) = 0.580E-02 g(Stress)= 0.000E+00 ortho = 0.963E-05 gamma = 1.52858 trial = 0.09816 opt step = 0.39264 (harmonic = 0.52100) maximal distance =0.00466523 next E = -1371.844945 (d E = -0.00151) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1267136E-02 (-0.7451354E-01) number of electron 1119.9999945 magnetization augmentation part 70.0619336 magnetization free energy = -0.135112522110E+04 energy without entropy= -0.135112522110E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1513034E-02 (-0.1674055E-02) number of electron 1119.9999945 magnetization augmentation part 70.0636797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9770 0.9770 free energy = -0.135112673413E+04 energy without entropy= -0.135112673413E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6207409E-04 (-0.3942686E-04) number of electron 1119.9999945 magnetization augmentation part 70.0627579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 1.0648 1.8747 free energy = -0.135112667206E+04 energy without entropy= -0.135112667206E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3566805E-05 (-0.2830845E-04) number of electron 1119.9999945 magnetization augmentation part 70.0618082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 2.1729 0.9747 0.9747 free energy = -0.135112666849E+04 energy without entropy= -0.135112666849E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.9379000E-06 (-0.4691571E-05) number of electron 1119.9999945 magnetization augmentation part 70.0618082 magnetization free energy = -0.135112666755E+04 energy without entropy= -0.135112666755E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3470 2 -42.7115 3 -43.3470 4 -42.7296 5 -42.8735 6 -42.9970 7 -42.6983 8 -42.7115 9 -42.6022 10 -42.7296 11 -42.8735 12 -42.9585 13 -42.9970 14 -42.6983 15 -42.6022 16 -42.9585 17 -98.0469 18 -98.7621 19 -98.7123 20 -98.1433 21 -98.0469 22 -98.5118 23 -98.7683 24 -98.7621 25 -98.7123 26 -98.1433 27 -98.8519 28 -98.5118 29 -98.7683 30 -98.5198 31 -98.8519 32 -98.5198 33 -77.6581 34 -77.8618 35 -77.8661 36 -77.1927 37 -78.8429 38 -77.6581 39 -78.0709 40 -78.4415 41 -78.2575 42 -78.4469 43 -77.6679 44 -78.2855 45 -78.3624 46 -77.4658 47 -78.3714 48 -78.0152 49 -77.9779 50 -77.8618 51 -78.2521 52 -78.3489 53 -77.8661 54 -78.1712 55 -78.5221 56 -78.3063 57 -78.2988 58 -77.8158 59 -77.1927 60 -77.8316 61 -78.0804 62 -78.5513 63 -78.5768 64 -78.8338 65 -78.5826 66 -78.4121 67 -78.4336 68 -78.1823 69 -78.8429 70 -78.7844 71 -79.1891 72 -78.5623 73 -78.6521 74 -78.8903 75 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154 -42.0112 155 -41.7841 156 -41.2729 157 -42.6068 158 -42.0356 159 -42.4151 160 -42.1415 161 -42.0498 162 -42.4344 163 -41.5887 164 -42.1028 165 -42.8429 166 -42.1132 167 -42.0728 168 -41.8340 169 -41.6424 170 -42.2800 171 -41.8771 172 -42.5777 173 -42.2049 174 -42.2285 175 -41.4643 176 -43.0421 177 -42.1039 178 -40.9275 179 -41.8526 180 -42.0700 181 -41.3566 182 -41.8032 183 -41.5936 184 -42.3662 185 -42.3566 186 -42.3001 187 -41.7281 188 -41.8712 189 -41.8350 190 -42.4500 191 -42.0112 192 -41.7841 193 -41.2729 194 -42.5368 195 -42.0356 196 -42.4151 197 -42.5962 198 -42.0498 199 -42.4344 200 -42.7455 201 -41.5887 202 -42.1028 203 -42.8429 204 -42.1794 205 -42.1132 206 -42.0728 207 -41.8340 208 -41.9501 209 -41.6424 210 -42.1925 211 -42.2800 212 -42.2329 213 -42.5777 214 -42.2285 215 -41.4643 216 -43.0421 217 -42.1039 218 -40.9275 219 -41.8032 220 -42.3001 221 -42.4500 222 -42.5368 223 -42.5962 224 -42.7455 225 -42.1794 226 -41.9501 227 -42.1925 228 -42.2329 229 -39.1763 230 -38.5476 231 -38.7440 232 -38.6801 233 -38.7633 234 -39.1763 235 -39.0200 236 -38.5476 237 -38.7605 238 -38.7440 239 -38.6801 240 -38.7633 241 -38.7645 242 -39.0200 243 -38.7605 244 -38.7645 245 -96.5200 246 -96.3492 247 -96.9427 248 -96.6682 249 -96.7180 250 -96.5199 251 -97.3728 252 -96.3492 253 -97.2376 254 -96.9427 255 -96.6682 256 -96.7180 257 -96.0671 258 -97.3728 259 -97.2376 260 -96.0671 E-fermi : -3.3519 XC(G=0): -4.1987 alpha+bet : -3.4415 Fermi energy: -3.3519295126 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8820 2.00000 2 -31.8820 2.00000 3 -31.7396 2.00000 4 -31.7396 2.00000 5 -31.4999 2.00000 6 -31.4999 2.00000 7 -31.4950 2.00000 8 -31.4950 2.00000 9 -31.4877 2.00000 10 -31.4877 2.00000 11 -31.4716 2.00000 12 -31.4716 2.00000 13 -31.3997 2.00000 14 -31.3997 2.00000 15 -31.2685 2.00000 16 -31.2685 2.00000 17 -27.2375 2.00000 18 -27.2375 2.00000 19 -27.1869 2.00000 20 -27.1869 2.00000 21 -27.1534 2.00000 22 -27.1534 2.00000 23 -27.0543 2.00000 24 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2.00000 266 -10.2947 2.00000 267 -10.2922 2.00000 268 -10.2860 2.00000 269 -10.2718 2.00000 270 -10.2306 2.00000 271 -10.1581 2.00000 272 -10.1549 2.00000 273 -10.0805 2.00000 274 -10.0786 2.00000 275 -9.9954 2.00000 276 -9.9908 2.00000 277 -9.9465 2.00000 278 -9.9464 2.00000 279 -9.9334 2.00000 280 -9.9230 2.00000 281 -9.8877 2.00000 282 -9.8815 2.00000 283 -9.8533 2.00000 284 -9.8526 2.00000 285 -9.7795 2.00000 286 -9.7794 2.00000 287 -9.7552 2.00000 288 -9.7492 2.00000 289 -9.6167 2.00000 290 -9.6147 2.00000 291 -9.5345 2.00000 292 -9.5325 2.00000 293 -9.2155 2.00000 294 -9.2152 2.00000 295 -9.0568 2.00000 296 -9.0488 2.00000 297 -8.9519 2.00000 298 -8.9257 2.00000 299 -8.8865 2.00000 300 -8.8862 2.00000 301 -8.8526 2.00000 302 -8.8236 2.00000 303 -8.7220 2.00000 304 -8.7217 2.00000 305 -8.6629 2.00000 306 -8.6501 2.00000 307 -8.6444 2.00000 308 -8.6383 2.00000 309 -8.5586 2.00000 310 -8.5464 2.00000 311 -8.5430 2.00000 312 -8.5248 2.00000 313 -8.4959 2.00000 314 -8.4939 2.00000 315 -8.4576 2.00000 316 -8.4538 2.00000 317 -8.4033 2.00000 318 -8.3792 2.00000 319 -8.3540 2.00000 320 -8.3503 2.00000 321 -8.2565 2.00000 322 -8.2543 2.00000 323 -8.1862 2.00000 324 -8.1800 2.00000 325 -8.1560 2.00000 326 -8.1411 2.00000 327 -8.1050 2.00000 328 -8.1004 2.00000 329 -8.0563 2.00000 330 -8.0550 2.00000 331 -8.0206 2.00000 332 -8.0183 2.00000 333 -8.0060 2.00000 334 -7.9981 2.00000 335 -7.6044 2.00000 336 -7.6016 2.00000 337 -7.5153 2.00000 338 -7.4997 2.00000 339 -7.4834 2.00000 340 -7.4814 2.00000 341 -7.4473 2.00000 342 -7.4463 2.00000 343 -7.3213 2.00000 344 -7.3141 2.00000 345 -7.2675 2.00000 346 -7.2628 2.00000 347 -7.2397 2.00000 348 -7.2309 2.00000 349 -7.2111 2.00000 350 -7.2040 2.00000 351 -7.1658 2.00000 352 -7.1646 2.00000 353 -7.1360 2.00000 354 -7.1295 2.00000 355 -7.1245 2.00000 356 -7.1237 2.00000 357 -7.1123 2.00000 358 -7.0995 2.00000 359 -7.0594 2.00000 360 -7.0565 2.00000 361 -7.0284 2.00000 362 -7.0249 2.00000 363 -7.0206 2.00000 364 -7.0137 2.00000 365 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2577050 Edisp (eV): -20.71830 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311090.76294314184.74416************ 983.82836 1887.93198 897.31339 Hartree329981.11010332027.21232************ 762.19484 1471.38138 637.81357 E(xc) -5018.77938 -5013.51377 -5019.53781 1.37286 1.87082 1.19986 Local ************************630433.61298 -1677.75154 -3283.18008 -1520.36413 n-local -1367.77941 -1362.53434 -1378.09389 -1.01212 8.65844 -1.05943 augment 324.36746 314.54117 325.53302 -3.76379 -3.92384 -0.10684 Kinetic 20553.39990 20346.96779 20547.08580 -58.45387 -83.66581 -15.31771 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.70152 -23.04819 -20.82607 0.58592 1.01960 0.71469 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22.46015 10.33274 -0.002429 -0.005760 -0.001000 5.97125 16.16302 15.52693 0.004664 -0.002213 -0.000545 6.65760 23.00771 11.24063 0.005222 0.004568 -0.003309 -0.14899 14.91133 14.52028 -0.001605 -0.001320 0.002433 2.01226 18.73159 15.65503 -0.000859 -0.003315 -0.002322 5.71636 6.93231 9.60137 0.000004 0.000993 0.002808 1.80223 16.33761 18.39272 -0.004854 -0.003812 -0.003557 4.57776 12.04811 20.02593 0.000873 0.000449 0.002182 7.02581 3.43007 15.52693 0.004664 -0.002213 -0.000545 0.90557 2.17838 14.52028 -0.001605 -0.001320 0.002433 3.52320 24.78107 20.02593 0.000873 0.000449 0.002182 ----------------------------------------------------------------------------------- total drift: -0.011820 -0.091503 0.031246 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8449700138 eV energy without entropy= -1371.8449700138 energy(sigma->0) = -1371.84497001 d Force = 0.1005374E-02[ 0.621E-03, 0.139E-02] d Energy = 0.1009728E-02-0.435E-05 d Force = 0.2044021E+01[ 0.205E+01, 0.203E+01] d Ewald = 0.2044020E+01 0.159E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8065844E-02 (-0.2994583E+00) number of electron 1119.9999948 magnetization augmentation part 70.0548312 magnetization free energy = -0.135111860265E+04 energy without entropy= -0.135111860265E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6299703E-02 (-0.6869847E-02) number of electron 1119.9999948 magnetization augmentation part 70.0584011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9568 0.9568 free energy = -0.135112490235E+04 energy without entropy= -0.135112490235E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2707496E-03 (-0.1521875E-03) number of electron 1119.9999948 magnetization augmentation part 70.0563479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 1.0614 1.8742 free energy = -0.135112463160E+04 energy without entropy= -0.135112463160E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3177629E-04 (-0.1194965E-03) number of electron 1119.9999948 magnetization augmentation part 70.0542349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 2.1341 0.9779 0.9779 free energy = -0.135112459983E+04 energy without entropy= -0.135112459983E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.7463561E-05 (-0.2121203E-04) number of electron 1119.9999948 magnetization augmentation part 70.0551830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.5579 1.0745 1.0745 0.8176 free energy = -0.135112459236E+04 energy without entropy= -0.135112459236E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5597962E-05 (-0.5812536E-05) number of electron 1119.9999948 magnetization augmentation part 70.0551830 magnetization free energy = -0.135112459796E+04 energy without entropy= -0.135112459796E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3491 2 -42.7123 3 -43.3491 4 -42.7326 5 -42.8815 6 -42.9909 7 -42.7003 8 -42.7123 9 -42.5976 10 -42.7326 11 -42.8815 12 -42.9567 13 -42.9909 14 -42.7003 15 -42.5976 16 -42.9568 17 -98.0484 18 -98.7633 19 -98.7192 20 -98.1467 21 -98.0484 22 -98.5161 23 -98.7690 24 -98.7633 25 -98.7192 26 -98.1467 27 -98.8471 28 -98.5161 29 -98.7690 30 -98.5234 31 -98.8471 32 -98.5234 33 -77.6664 34 -77.8614 35 -77.8804 36 -77.1763 37 -78.8396 38 -77.6664 39 -78.0699 40 -78.4456 41 -78.2594 42 -78.4644 43 -77.6732 44 -78.2830 45 -78.3642 46 -77.4631 47 -78.3746 48 -78.0133 49 -77.9793 50 -77.8614 51 -78.2533 52 -78.3541 53 -77.8804 54 -78.1745 55 -78.5187 56 -78.3082 57 -78.3063 58 -77.8170 59 -77.1763 60 -77.8390 61 -78.0787 62 -78.5560 63 -78.5778 64 -78.8348 65 -78.5741 66 -78.4131 67 -78.4369 68 -78.1856 69 -78.8396 70 -78.7820 71 -79.1907 72 -78.5636 73 -78.6555 74 -78.8913 75 -78.1637 76 -78.0699 77 -78.4456 78 -78.1233 79 -78.2594 80 -78.4644 81 -77.6732 82 -78.4366 83 -78.2830 84 -78.3642 85 -77.4631 86 -78.3636 87 -78.3746 88 -78.0133 89 -77.9793 90 -78.4727 91 -78.2533 92 -78.3541 93 -78.1269 94 -78.1745 95 -78.5187 96 -78.2448 97 -78.3082 98 -78.3063 99 -77.8170 100 -78.3278 101 -77.8390 102 -78.0787 103 -77.8639 104 -78.5560 105 -78.8064 106 -78.4304 107 -78.8776 108 -78.5778 109 -78.8348 110 -78.5741 111 -78.7341 112 -78.4131 113 -78.4369 114 -78.1856 115 -79.1266 116 -78.7820 117 -79.1907 118 -79.1384 119 -78.5636 120 -78.6555 121 -78.8913 122 -78.6661 123 -78.1637 124 -78.6418 125 -78.1233 126 -78.4366 127 -78.3636 128 -78.4727 129 -78.1269 130 -78.2448 131 -78.3278 132 -77.8639 133 -78.8064 134 -78.4304 135 -78.8776 136 -78.7341 137 -79.1266 138 -79.1384 139 -78.6661 140 -78.6418 141 -42.6089 142 -42.1394 143 -41.8820 144 -42.2101 145 -41.8628 146 -42.0743 147 -41.3374 148 -41.5927 149 -42.3646 150 -42.3494 151 -41.7266 152 -41.8839 153 -41.8336 154 -42.0117 155 -41.7811 156 -41.2823 157 -42.6089 158 -42.0391 159 -42.4214 160 -42.1394 161 -42.0415 162 -42.4289 163 -41.5931 164 -42.1051 165 -42.8431 166 -42.1076 167 -42.0785 168 -41.8368 169 -41.6411 170 -42.2830 171 -41.8820 172 -42.5777 173 -42.2101 174 -42.2294 175 -41.4629 176 -43.0403 177 -42.1043 178 -40.9253 179 -41.8628 180 -42.0743 181 -41.3374 182 -41.7886 183 -41.5927 184 -42.3646 185 -42.3494 186 -42.2956 187 -41.7266 188 -41.8839 189 -41.8336 190 -42.4630 191 -42.0117 192 -41.7811 193 -41.2823 194 -42.5484 195 -42.0391 196 -42.4214 197 -42.5971 198 -42.0415 199 -42.4289 200 -42.7491 201 -41.5931 202 -42.1051 203 -42.8431 204 -42.1848 205 -42.1076 206 -42.0785 207 -41.8368 208 -41.9541 209 -41.6411 210 -42.1946 211 -42.2830 212 -42.2227 213 -42.5777 214 -42.2294 215 -41.4629 216 -43.0403 217 -42.1043 218 -40.9253 219 -41.7886 220 -42.2956 221 -42.4630 222 -42.5484 223 -42.5971 224 -42.7491 225 -42.1848 226 -41.9541 227 -42.1946 228 -42.2227 229 -39.1767 230 -38.5454 231 -38.7436 232 -38.6815 233 -38.7619 234 -39.1767 235 -39.0192 236 -38.5454 237 -38.7600 238 -38.7436 239 -38.6815 240 -38.7619 241 -38.7649 242 -39.0192 243 -38.7600 244 -38.7649 245 -96.5191 246 -96.3507 247 -96.9440 248 -96.6666 249 -96.7224 250 -96.5191 251 -97.3739 252 -96.3507 253 -97.2384 254 -96.9440 255 -96.6666 256 -96.7224 257 -96.0632 258 -97.3739 259 -97.2384 260 -96.0632 E-fermi : -3.3540 XC(G=0): -4.1998 alpha+bet : -3.4415 Fermi energy: -3.3540353348 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8824 2.00000 2 -31.8824 2.00000 3 -31.7389 2.00000 4 -31.7389 2.00000 5 -31.4997 2.00000 6 -31.4997 2.00000 7 -31.4948 2.00000 8 -31.4948 2.00000 9 -31.4867 2.00000 10 -31.4867 2.00000 11 -31.4712 2.00000 12 -31.4712 2.00000 13 -31.4011 2.00000 14 -31.4011 2.00000 15 -31.2663 2.00000 16 -31.2663 2.00000 17 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-11.5805 2.00000 212 -11.5726 2.00000 213 -11.5019 2.00000 214 -11.4950 2.00000 215 -11.4023 2.00000 216 -11.3986 2.00000 217 -11.3802 2.00000 218 -11.3792 2.00000 219 -11.3561 2.00000 220 -11.3537 2.00000 221 -11.2754 2.00000 222 -11.2746 2.00000 223 -11.1957 2.00000 224 -11.1950 2.00000 225 -11.1707 2.00000 226 -11.1659 2.00000 227 -11.1407 2.00000 228 -11.1407 2.00000 229 -11.1114 2.00000 230 -11.1043 2.00000 231 -11.0480 2.00000 232 -11.0454 2.00000 233 -11.0157 2.00000 234 -11.0149 2.00000 235 -10.9802 2.00000 236 -10.9762 2.00000 237 -10.9616 2.00000 238 -10.9610 2.00000 239 -10.9403 2.00000 240 -10.9388 2.00000 241 -10.9003 2.00000 242 -10.8968 2.00000 243 -10.8569 2.00000 244 -10.8561 2.00000 245 -10.8320 2.00000 246 -10.8256 2.00000 247 -10.7905 2.00000 248 -10.7888 2.00000 249 -10.7605 2.00000 250 -10.7478 2.00000 251 -10.7449 2.00000 252 -10.7391 2.00000 253 -10.6974 2.00000 254 -10.6639 2.00000 255 -10.5756 2.00000 256 -10.5392 2.00000 257 -10.5067 2.00000 258 -10.5023 2.00000 259 -10.4804 2.00000 260 -10.4797 2.00000 261 -10.4576 2.00000 262 -10.3785 2.00000 263 -10.3670 2.00000 264 -10.3483 2.00000 265 -10.3043 2.00000 266 -10.2948 2.00000 267 -10.2923 2.00000 268 -10.2889 2.00000 269 -10.2692 2.00000 270 -10.2313 2.00000 271 -10.1591 2.00000 272 -10.1560 2.00000 273 -10.0813 2.00000 274 -10.0794 2.00000 275 -9.9963 2.00000 276 -9.9918 2.00000 277 -9.9504 2.00000 278 -9.9504 2.00000 279 -9.9341 2.00000 280 -9.9239 2.00000 281 -9.8877 2.00000 282 -9.8816 2.00000 283 -9.8545 2.00000 284 -9.8539 2.00000 285 -9.7846 2.00000 286 -9.7845 2.00000 287 -9.7570 2.00000 288 -9.7509 2.00000 289 -9.6173 2.00000 290 -9.6153 2.00000 291 -9.5362 2.00000 292 -9.5342 2.00000 293 -9.2145 2.00000 294 -9.2143 2.00000 295 -9.0592 2.00000 296 -9.0513 2.00000 297 -8.9521 2.00000 298 -8.9256 2.00000 299 -8.8890 2.00000 300 -8.8888 2.00000 301 -8.8545 2.00000 302 -8.8255 2.00000 303 -8.7232 2.00000 304 -8.7229 2.00000 305 -8.6657 2.00000 306 -8.6532 2.00000 307 -8.6467 2.00000 308 -8.6412 2.00000 309 -8.5589 2.00000 310 -8.5438 2.00000 311 -8.5410 2.00000 312 -8.5266 2.00000 313 -8.4969 2.00000 314 -8.4952 2.00000 315 -8.4594 2.00000 316 -8.4554 2.00000 317 -8.4047 2.00000 318 -8.3810 2.00000 319 -8.3466 2.00000 320 -8.3438 2.00000 321 -8.2570 2.00000 322 -8.2555 2.00000 323 -8.1847 2.00000 324 -8.1779 2.00000 325 -8.1583 2.00000 326 -8.1433 2.00000 327 -8.1094 2.00000 328 -8.1051 2.00000 329 -8.0609 2.00000 330 -8.0595 2.00000 331 -8.0214 2.00000 332 -8.0187 2.00000 333 -8.0077 2.00000 334 -7.9995 2.00000 335 -7.6027 2.00000 336 -7.5999 2.00000 337 -7.5143 2.00000 338 -7.4989 2.00000 339 -7.4819 2.00000 340 -7.4805 2.00000 341 -7.4504 2.00000 342 -7.4482 2.00000 343 -7.3196 2.00000 344 -7.3128 2.00000 345 -7.2686 2.00000 346 -7.2639 2.00000 347 -7.2418 2.00000 348 -7.2326 2.00000 349 -7.2108 2.00000 350 -7.2038 2.00000 351 -7.1692 2.00000 352 -7.1681 2.00000 353 -7.1375 2.00000 354 -7.1309 2.00000 355 -7.1277 2.00000 356 -7.1259 2.00000 357 -7.1169 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15.65443 -0.004550 -0.004708 -0.000713 4.66191 19.66433 9.60174 -0.002179 0.004674 0.000091 2.85568 3.60482 18.39163 -0.005710 -0.008600 -0.003763 0.57404 22.46076 10.33249 -0.005339 -0.007372 -0.000314 5.97159 16.16459 15.52808 0.007069 -0.004766 -0.004193 6.65814 23.00753 11.24004 0.007099 0.003631 -0.003742 -0.14803 14.91312 14.52032 -0.002774 -0.001377 -0.001170 2.01405 18.73127 15.65443 -0.004550 -0.004708 -0.000713 5.71647 6.93137 9.60174 -0.002179 0.004674 0.000091 1.80112 16.33778 18.39163 -0.005710 -0.008600 -0.003763 4.57845 12.04830 20.02729 0.002203 0.001122 0.002963 7.02615 3.43163 15.52808 0.007069 -0.004766 -0.004193 0.90653 2.18017 14.52032 -0.002774 -0.001377 -0.001170 3.52390 24.78125 20.02729 0.002203 0.001122 0.002963 ----------------------------------------------------------------------------------- total drift: -0.024707 -0.079195 0.014079 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8444854920 eV energy without entropy= -1371.8444854920 energy(sigma->0) = -1371.84448549 d Force =-0.5188906E-03[-0.228E-02, 0.124E-02] d Energy =-0.4845218E-03-0.344E-04 d Force = 0.4143267E+01[ 0.418E+01, 0.411E+01] d Ewald = 0.4143273E+01-0.645E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.7498506E-03 (-0.1252810E+00) number of electron 1119.9999946 magnetization augmentation part 70.0606649 magnetization free energy = -0.135112384251E+04 energy without entropy= -0.135112384251E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2607046E-02 (-0.2842154E-02) number of electron 1119.9999946 magnetization augmentation part 70.0587135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 0.9601 free energy = -0.135112644956E+04 energy without entropy= -0.135112644956E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1148320E-03 (-0.6366163E-04) number of electron 1119.9999946 magnetization augmentation part 70.0596711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 1.0641 1.8549 free energy = -0.135112633473E+04 energy without entropy= -0.135112633473E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.7125942E-05 (-0.4989934E-04) number of electron 1119.9999946 magnetization augmentation part 70.0608717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3584 2.1201 0.9775 0.9775 free energy = -0.135112632760E+04 energy without entropy= -0.135112632760E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.3120120E-05 (-0.8456386E-05) number of electron 1119.9999946 magnetization augmentation part 70.0608717 magnetization free energy = -0.135112632448E+04 energy without entropy= -0.135112632448E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3490 2 -42.7124 3 -43.3490 4 -42.7316 5 -42.8782 6 -42.9941 7 -42.7000 8 -42.7124 9 -42.5998 10 -42.7316 11 -42.8782 12 -42.9581 13 -42.9941 14 -42.7000 15 -42.5998 16 -42.9581 17 -98.0476 18 -98.7626 19 -98.7156 20 -98.1431 21 -98.0476 22 -98.5131 23 -98.7696 24 -98.7626 25 -98.7156 26 -98.1431 27 -98.8498 28 -98.5131 29 -98.7696 30 -98.5216 31 -98.8498 32 -98.5216 33 -77.6613 34 -77.8620 35 -77.8719 36 -77.1873 37 -78.8424 38 -77.6613 39 -78.0712 40 -78.4439 41 -78.2583 42 -78.4542 43 -77.6691 44 -78.2844 45 -78.3643 46 -77.4643 47 -78.3729 48 -78.0158 49 -77.9777 50 -77.8620 51 -78.2530 52 -78.3518 53 -77.8719 54 -78.1725 55 -78.5215 56 -78.3073 57 -78.3025 58 -77.8156 59 -77.1873 60 -77.8343 61 -78.0809 62 -78.5540 63 -78.5775 64 -78.8350 65 -78.5789 66 -78.4129 67 -78.4361 68 -78.1836 69 -78.8424 70 -78.7840 71 -79.1910 72 -78.5629 73 -78.6538 74 -78.8905 75 -78.1634 76 -78.0713 77 -78.4439 78 -78.1217 79 -78.2583 80 -78.4542 81 -77.6691 82 -78.4383 83 -78.2845 84 -78.3643 85 -77.4643 86 -78.3647 87 -78.3729 88 -78.0158 89 -77.9777 90 -78.4783 91 -78.2530 92 -78.3518 93 -78.1269 94 -78.1725 95 -78.5215 96 -78.2420 97 -78.3073 98 -78.3025 99 -77.8156 100 -78.3321 101 -77.8343 102 -78.0809 103 -77.8629 104 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-41.3489 182 -41.7977 183 -41.5936 184 -42.3658 185 -42.3529 186 -42.2989 187 -41.7289 188 -41.8771 189 -41.8352 190 -42.4557 191 -42.0113 192 -41.7845 193 -41.2765 194 -42.5410 195 -42.0373 196 -42.4186 197 -42.5970 198 -42.0469 199 -42.4335 200 -42.7480 201 -41.5909 202 -42.1043 203 -42.8426 204 -42.1814 205 -42.1119 206 -42.0756 207 -41.8345 208 -41.9515 209 -41.6423 210 -42.1930 211 -42.2814 212 -42.2292 213 -42.5786 214 -42.2293 215 -41.4631 216 -43.0412 217 -42.1036 218 -40.9269 219 -41.7977 220 -42.2989 221 -42.4557 222 -42.5410 223 -42.5970 224 -42.7481 225 -42.1814 226 -41.9515 227 -42.1930 228 -42.2292 229 -39.1769 230 -38.5465 231 -38.7439 232 -38.6814 233 -38.7626 234 -39.1769 235 -39.0198 236 -38.5465 237 -38.7607 238 -38.7439 239 -38.6814 240 -38.7626 241 -38.7644 242 -39.0198 243 -38.7607 244 -38.7644 245 -96.5200 246 -96.3502 247 -96.9437 248 -96.6683 249 -96.7192 250 -96.5200 251 -97.3735 252 -96.3502 253 -97.2383 254 -96.9437 255 -96.6683 256 -96.7192 257 -96.0653 258 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0.105E-01 0.379E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.33783 15.13270 10.27807 0.023129 -0.045998 0.000663 -0.39190 6.26091 12.67799 -0.006301 0.002505 0.015104 2.39239 2.39974 10.27807 0.023129 -0.045998 0.000663 1.53806 10.09052 15.98741 0.012902 -0.002525 0.014946 5.86146 15.37313 9.77239 -0.003766 -0.014618 0.025429 8.43834 7.56387 18.83031 0.019970 0.000381 0.009647 3.73123 12.77440 12.81325 0.006826 -0.011134 0.014390 -1.44646 18.99386 12.67799 -0.006301 0.002505 0.015104 8.09521 13.97284 18.88975 0.012308 -0.006581 0.024281 0.48350 22.82347 15.98741 0.012902 -0.002525 0.014946 6.91602 2.64017 9.77239 -0.003766 -0.014618 0.025429 6.23656 10.21618 15.92066 0.013654 0.008784 0.003830 7.38378 20.29682 18.83031 0.019970 0.000381 0.009647 4.78579 0.04144 12.81325 0.006826 -0.011134 0.014390 9.14977 1.23988 18.88975 0.012308 -0.006581 0.024281 5.18201 22.94914 15.92066 0.013654 0.008784 0.003830 3.62360 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-0.004040 4.57800 12.04818 20.02641 0.001118 0.000512 0.002033 7.02593 3.43062 15.52733 0.005791 -0.002820 -0.002234 0.90591 2.17901 14.52029 -0.002217 -0.000728 0.000713 3.52345 24.78113 20.02641 0.001118 0.000512 0.002033 ----------------------------------------------------------------------------------- total drift: -0.013277 -0.073107 0.010966 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8451954058 eV energy without entropy= -1371.8451954058 energy(sigma->0) = -1371.84519541 d Force = 0.7348224E-03[-0.652E-05, 0.148E-02] d Energy = 0.7099138E-03 0.249E-04 d Force =-0.2690214E+01[-0.267E+01,-0.271E+01] d Ewald =-0.2690217E+01 0.282E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1737604E-03 (-0.2589629E-01) number of electron 1119.9999947 magnetization augmentation part 70.0607824 magnetization free energy = -0.135112650136E+04 energy without entropy= -0.135112650136E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5125857E-03 (-0.5641586E-03) number of electron 1119.9999947 magnetization augmentation part 70.0607337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8839 0.8839 free energy = -0.135112701395E+04 energy without entropy= -0.135112701395E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2058623E-04 (-0.1262353E-04) number of electron 1119.9999947 magnetization augmentation part 70.0605921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 1.0521 1.6170 free energy = -0.135112699336E+04 energy without entropy= -0.135112699336E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2855115E-05 (-0.9407837E-05) number of electron 1119.9999947 magnetization augmentation part 70.0605921 magnetization free energy = -0.135112699050E+04 energy without entropy= -0.135112699050E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3472 2 -42.7119 3 -43.3472 4 -42.7319 5 -42.8781 6 -42.9930 7 -42.7005 8 -42.7119 9 -42.6001 10 -42.7319 11 -42.8781 12 -42.9579 13 -42.9929 14 -42.7005 15 -42.6001 16 -42.9579 17 -98.0482 18 -98.7625 19 -98.7157 20 -98.1438 21 -98.0482 22 -98.5132 23 -98.7690 24 -98.7625 25 -98.7157 26 -98.1438 27 -98.8488 28 -98.5132 29 -98.7690 30 -98.5220 31 -98.8488 32 -98.5220 33 -77.6626 34 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0.000694 0.000380 0.002028 ----------------------------------------------------------------------------------- total drift: -0.041077 -0.067568 -0.004047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8461995103 eV energy without entropy= -1371.8461995103 energy(sigma->0) = -1371.84619951 d Force = 0.9381735E-03[ 0.787E-03, 0.109E-02] d Energy = 0.1004104E-02-0.659E-04 d Force =-0.8964237E+00[-0.892E+00,-0.901E+00] d Ewald =-0.8964238E+00 0.131E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001004 1 .order -0.000938 -0.001089 -0.000787 (g-gl).g = 0.623E-02 g.g = 0.662E-02 gl.gl = 0.580E-02 g(Force) = 0.662E-02 g(Stress)= 0.000E+00 ortho = 0.171E-04 gamma = 1.07446 trial = 0.16412 opt step = 0.59119 (harmonic = 0.59119) maximal distance =0.00815275 next E = -1371.847157 (d E = -0.00196) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.2529586E-02 (-0.1752166E+00) number of electron 1119.9999949 magnetization augmentation part 70.0620832 magnetization free energy = -0.135112446377E+04 energy without entropy= -0.135112446377E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3558845E-02 (-0.3887471E-02) number of electron 1119.9999949 magnetization augmentation part 70.0623388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8951 0.8951 free energy = -0.135112802262E+04 energy without entropy= -0.135112802262E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1254834E-03 (-0.8666270E-04) number of electron 1119.9999949 magnetization augmentation part 70.0618470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 1.0342 1.6563 free energy = -0.135112789714E+04 energy without entropy= -0.135112789714E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1331413E-04 (-0.6864761E-04) number of electron 1119.9999949 magnetization augmentation part 70.0614741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 2.0785 0.9360 0.9360 free energy = -0.135112788382E+04 energy without entropy= -0.135112788382E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.6194168E-06 (-0.1161679E-04) number of electron 1119.9999949 magnetization augmentation part 70.0616648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 2.4555 1.0337 1.0337 0.8424 free energy = -0.135112788320E+04 energy without entropy= -0.135112788320E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2276152E-05 (-0.3424985E-05) number of electron 1119.9999949 magnetization augmentation part 70.0616648 magnetization free energy = -0.135112788548E+04 energy without entropy= -0.135112788548E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3417 2 -42.7106 3 -43.3417 4 -42.7342 5 -42.8801 6 -42.9879 7 -42.7031 8 -42.7106 9 -42.5999 10 -42.7342 11 -42.8801 12 -42.9574 13 -42.9879 14 -42.7031 15 -42.5999 16 -42.9574 17 -98.0501 18 -98.7616 19 -98.7162 20 -98.1433 21 -98.0501 22 -98.5129 23 -98.7679 24 -98.7616 25 -98.7162 26 -98.1433 27 -98.8455 28 -98.5129 29 -98.7679 30 -98.5238 31 -98.8455 32 -98.5238 33 -77.6627 34 -77.8565 35 -77.8770 36 -77.1960 37 -78.8385 38 -77.6627 39 -78.0724 40 -78.4386 41 -78.2594 42 -78.4538 43 -77.6678 44 -78.2844 45 -78.3590 46 -77.4699 47 -78.3689 48 -78.0242 49 -77.9764 50 -77.8565 51 -78.2551 52 -78.3486 53 -77.8770 54 -78.1674 55 -78.5259 56 -78.3063 57 -78.3012 58 -77.8101 59 -77.1960 60 -77.8332 61 -78.0782 62 -78.5555 63 -78.5768 64 -78.8309 65 -78.5752 66 -78.4138 67 -78.4353 68 -78.1790 69 -78.8385 70 -78.7835 71 -79.1819 72 -78.5635 73 -78.6564 74 -78.8926 75 -78.1663 76 -78.0724 77 -78.4386 78 -78.1252 79 -78.2594 80 -78.4538 81 -77.6678 82 -78.4362 83 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interactions contributing to vdW energy: 2577028 Edisp (eV): -20.72005 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311096.55961314187.83687************ 981.15766 1885.34563 901.27885 Hartree329987.31673332032.67602************ 759.13378 1468.81268 640.37734 E(xc) -5018.74896 -5013.49620 -5019.50398 1.37207 1.87057 1.20757 Local ************************630450.82235 -1671.80896 -3277.86775 -1526.40729 n-local -1367.84700 -1362.51646 -1378.14079 -0.99728 8.65088 -1.07116 augment 324.37377 314.56016 325.48801 -3.76811 -3.94138 -0.13895 Kinetic 20553.25111 20347.11734 20546.54871 -58.50449 -83.85009 -15.73105 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.69249 -23.06745 -20.81950 0.57914 1.01627 0.72271 ------------------------------------------------------------------------------------- Total -2.90514 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18.42672 -0.013112 -0.003020 0.003191 0.97933 8.74694 19.95343 -0.004447 0.026027 0.009936 5.88714 8.02642 18.44909 -0.003533 -0.001078 -0.002977 1.31465 7.12853 19.89488 -0.004391 -0.002276 -0.006036 1.67934 2.21683 17.75916 -0.001795 -0.006184 -0.011592 0.87422 1.57895 16.53555 0.002107 0.000801 0.002337 3.64932 23.01873 18.13044 -0.022649 -0.022364 -0.030982 5.13241 22.71469 18.50203 -0.020393 0.026061 0.000346 -1.52159 24.32012 15.37465 -0.018823 0.005935 0.011327 -0.37143 25.33966 15.04648 0.002780 0.003783 0.005371 7.64410 1.85299 16.78796 0.004354 0.015099 -0.004111 7.28197 0.33908 17.01591 -0.005712 -0.026323 -0.001942 6.11656 4.75132 16.89361 -0.011218 0.001444 0.004295 4.67563 5.25829 17.29240 0.000927 0.003042 -0.006032 8.85548 7.92138 9.17808 0.000605 0.002795 0.002975 4.73433 9.92771 10.30403 -0.000085 -0.001723 -0.004192 5.80693 6.64963 14.12218 0.000616 -0.006536 -0.004369 1.90211 19.02133 11.16655 -0.000391 -0.005538 0.008038 5.77405 2.54924 18.93377 -0.008865 -0.002055 -0.001849 7.80092 20.65433 9.17808 0.000605 0.002795 0.002975 -0.79305 17.42506 16.66730 0.004525 0.006005 -0.004884 3.67977 22.66067 10.30403 -0.000085 -0.001723 -0.004192 2.80524 15.68276 15.34806 -0.001623 0.004845 0.001106 4.75237 19.38258 14.12218 0.000616 -0.006536 -0.004369 2.95667 6.28838 11.16655 -0.000391 -0.005538 0.008038 4.71949 15.28220 18.93377 -0.008865 -0.002055 -0.001849 1.84627 12.68894 18.99919 0.009896 -0.003746 -0.002650 0.26151 4.69210 16.66730 0.004525 0.006005 -0.004884 3.85980 2.94980 15.34806 -0.001623 0.004845 0.001106 0.79172 25.42189 18.99919 0.009896 -0.003746 -0.002650 1.62892 9.72789 10.33237 -0.005929 -0.005574 -0.000821 7.71310 10.27464 11.23968 0.007247 0.002012 -0.002605 3.06932 5.99806 15.65413 -0.006820 -0.003997 -0.001348 4.66194 19.66398 9.60196 -0.002102 0.002710 -0.002046 2.85504 3.60473 18.39105 -0.000775 -0.006239 -0.001049 0.57437 22.46084 10.33237 -0.005929 -0.005574 -0.000821 5.97190 16.16518 15.52851 0.005837 -0.004494 -0.004064 6.65854 23.00760 11.23968 0.007247 0.002012 -0.002605 -0.14769 14.91387 14.52036 -0.004100 -0.001399 -0.001779 2.01477 18.73101 15.65413 -0.006820 -0.003997 -0.001348 5.71649 6.93102 9.60196 -0.002102 0.002710 -0.002046 1.80048 16.33769 18.39105 -0.000775 -0.006239 -0.001049 4.57879 12.04839 20.02794 0.000539 0.000205 0.002700 7.02646 3.43223 15.52851 0.005837 -0.004494 -0.004064 0.90687 2.18092 14.52036 -0.004100 -0.001399 -0.001779 3.52423 24.78134 20.02794 0.000539 0.000205 0.002700 ----------------------------------------------------------------------------------- total drift: -0.034717 -0.076874 0.002147 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8479359593 eV energy without entropy= -1371.8479359593 energy(sigma->0) = -1371.84793596 d Force = 0.1537748E-02[ 0.103E-02, 0.205E-02] d Energy = 0.1736449E-02-0.199E-03 d Force =-0.2294121E+01[-0.227E+01,-0.232E+01] d Ewald =-0.2294132E+01 0.114E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1553874E-01 (-0.7011724E+00) number of electron 1119.9999954 magnetization augmentation part 70.0646477 magnetization free energy = -0.135111234446E+04 energy without entropy= -0.135111234446E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1432725E-01 (-0.1551640E-01) number of electron 1119.9999954 magnetization augmentation part 70.0654318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 0.8929 free energy = -0.135112667171E+04 energy without entropy= -0.135112667171E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5074021E-03 (-0.3371284E-03) number of electron 1119.9999954 magnetization augmentation part 70.0640963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 1.0381 1.6643 free energy = -0.135112616430E+04 energy without entropy= -0.135112616430E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8576034E-04 (-0.2627654E-03) number of electron 1119.9999954 magnetization augmentation part 70.0631660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 2.0808 0.9398 0.9398 free energy = -0.135112607854E+04 energy without entropy= -0.135112607854E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1519686E-05 (-0.4581358E-04) number of electron 1119.9999954 magnetization augmentation part 70.0635845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 2.4459 1.0379 1.0379 0.8408 free energy = -0.135112607702E+04 energy without entropy= -0.135112607702E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.8317322E-05 (-0.1333652E-04) number of electron 1119.9999954 magnetization augmentation part 70.0636076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 2.4862 1.0796 1.0796 0.9469 0.9469 free energy = -0.135112608534E+04 energy without entropy= -0.135112608534E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1237102E-05 (-0.6731006E-06) number of electron 1119.9999954 magnetization augmentation part 70.0636076 magnetization free energy = -0.135112608411E+04 energy without entropy= -0.135112608411E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3314 2 -42.7080 3 -43.3314 4 -42.7388 5 -42.8841 6 -42.9778 7 -42.7085 8 -42.7080 9 -42.5992 10 -42.7388 11 -42.8841 12 -42.9563 13 -42.9778 14 -42.7085 15 -42.5992 16 -42.9563 17 -98.0540 18 -98.7600 19 -98.7172 20 -98.1419 21 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1008.82051 Ewald 311103.48019314192.95756************ 977.95509 1883.00400 905.70879 Hartree329995.97559332040.42757************ 755.80460 1465.94466 643.23884 E(xc) -5018.76565 -5013.52462 -5019.51587 1.36976 1.87011 1.21700 Local ************************630470.29630 -1665.01842 -3272.38656 -1533.11456 n-local -1368.01498 -1362.52159 -1378.20752 -1.03428 8.67138 -1.10612 augment 324.39687 314.60045 325.45765 -3.77142 -3.96376 -0.17736 Kinetic 20553.43931 20347.53429 20546.18116 -58.42510 -84.13925 -16.19337 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.68488 -23.09144 -20.81458 0.57050 1.01090 0.73154 ------------------------------------------------------------------------------------- Total -2.86955 -16.02028 -6.22082 7.45074 0.01147 0.30476 in kB -0.67151 -3.74895 -1.45575 1.74357 0.00268 0.07132 external pressure = -1.96 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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0.183E-01 -.281E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.33783 15.13073 10.27595 -0.011268 0.017255 0.024073 -0.39361 6.26180 12.67797 0.003746 0.011374 0.017958 2.39239 2.39778 10.27595 -0.011268 0.017255 0.024073 1.54252 10.09124 15.99098 0.008326 -0.018852 0.006302 5.85829 15.37414 9.77559 0.012587 -0.039171 0.012576 8.44057 7.56338 18.83013 0.022363 0.010890 0.026029 3.72864 12.77436 12.81531 0.019796 -0.005176 -0.011332 -1.44817 18.99475 12.67797 0.003746 0.011374 0.017958 8.09638 13.97312 18.88900 0.008080 -0.009791 0.028774 0.48796 22.82420 15.99098 0.008326 -0.018852 0.006302 6.91285 2.64118 9.77559 0.012587 -0.039171 0.012576 6.24521 10.21507 15.91779 0.006280 0.016592 -0.003721 7.38601 20.29633 18.83013 0.022363 0.010890 0.026029 4.78320 0.04141 12.81531 0.019796 -0.005176 -0.011332 9.15094 1.24016 18.88900 0.008080 -0.009791 0.028774 5.19066 22.94803 15.91779 0.006280 0.016592 -0.003721 3.61820 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16.33771 18.38919 0.005496 -0.008792 0.002680 4.57991 12.04870 20.03014 -0.001805 -0.003475 0.001847 7.02722 3.43455 15.53022 0.006945 -0.006922 -0.005420 0.90827 2.18368 14.52045 -0.005014 -0.005771 -0.006540 3.52536 24.78165 20.03014 -0.001805 -0.003475 0.001847 ----------------------------------------------------------------------------------- total drift: -0.027924 -0.071579 -0.003569 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8476327062 eV energy without entropy= -1371.8476327062 energy(sigma->0) = -1371.84763271 d Force =-0.4354723E-03[-0.293E-02, 0.206E-02] d Energy =-0.3032531E-03-0.132E-03 d Force =-0.4420914E+01[-0.431E+01,-0.453E+01] d Ewald =-0.4420948E+01 0.336E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3071135E-02 (-0.2414919E+00) number of electron 1119.9999951 magnetization augmentation part 70.0624105 magnetization free energy = -0.135112301421E+04 energy without entropy= -0.135112301421E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4895803E-02 (-0.5316217E-02) number of electron 1119.9999951 magnetization augmentation part 70.0626129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8919 0.8919 free energy = -0.135112791001E+04 energy without entropy= -0.135112791001E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1706840E-03 (-0.1150868E-03) number of electron 1119.9999951 magnetization augmentation part 70.0626536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 1.0372 1.6691 free energy = -0.135112773933E+04 energy without entropy= -0.135112773933E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1850730E-04 (-0.9083365E-04) number of electron 1119.9999951 magnetization augmentation part 70.0628204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3186 2.0802 0.9377 0.9377 free energy = -0.135112772082E+04 energy without entropy= -0.135112772082E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.1373861E-05 (-0.1547437E-04) number of electron 1119.9999951 magnetization augmentation part 70.0626657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 2.4463 1.0365 1.0365 0.8416 free energy = -0.135112772219E+04 energy without entropy= -0.135112772219E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.4172252E-05 (-0.4390678E-05) number of electron 1119.9999951 magnetization augmentation part 70.0626657 magnetization free energy = -0.135112772637E+04 energy without entropy= -0.135112772637E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3368 2 -42.7092 3 -43.3368 4 -42.7365 5 -42.8822 6 -42.9820 7 -42.7061 8 -42.7092 9 -42.5987 10 -42.7365 11 -42.8822 12 -42.9573 13 -42.9820 14 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-------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 311099.44623314189.95889************ 979.83202 1884.37041 903.11397 Hartree329990.86147332035.82411************ 757.77438 1467.64798 641.55502 E(xc) -5018.75706 -5013.50929 -5019.51010 1.37120 1.87059 1.21148 Local ************************630458.80765 -1669.02090 -3275.61828 -1529.17750 n-local -1367.92707 -1362.51326 -1378.16882 -1.00660 8.65628 -1.08239 augment 324.38429 314.57797 325.47675 -3.76955 -3.95049 -0.15440 Kinetic 20553.33178 20347.29565 20546.40166 -58.47269 -83.96837 -15.92080 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.68940 -23.07727 -20.81738 0.57571 1.01427 0.72633 ------------------------------------------------------------------------------------- Total -2.88981 -16.00224 -6.35350 7.28357 0.02240 0.27170 in kB -0.67625 -3.74473 -1.48680 1.70445 0.00524 0.06358 external pressure = -1.97 kB Pullay stress = 0.00 kB 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17.86201 17.63998 0.042176 -0.003064 0.006791 1.92442 24.07882 16.71050 0.005321 0.006365 0.003996 6.83649 23.81866 16.84440 0.002145 0.004718 -0.000427 -0.58592 23.27707 17.78404 0.002144 -0.015078 0.007369 6.99845 22.34777 18.79071 0.025030 0.026790 -0.021793 4.26404 0.10422 14.80367 0.001930 0.006266 -0.006708 4.14094 24.79785 16.03117 -0.006905 -0.012194 -0.002219 7.49716 24.69708 19.02384 -0.004148 0.013947 -0.001371 4.69522 0.92634 17.02429 -0.001687 -0.027838 -0.015672 6.76695 0.68250 13.27925 -0.003067 -0.005175 -0.015500 6.45077 7.31532 18.82749 -0.003257 0.009005 -0.011092 0.73099 7.92283 19.50789 0.005180 -0.024462 -0.023955 1.07020 1.45221 17.49675 -0.014755 -0.012176 0.011546 4.42815 22.49124 17.84446 -0.021961 0.004080 0.012604 -0.60160 24.38860 15.03049 0.031759 -0.016379 -0.012859 7.76385 1.10384 17.42206 -0.009079 0.016671 -0.020893 5.58580 5.12906 17.63998 0.042176 -0.003064 0.006791 7.59329 13.32427 10.65708 0.010482 -0.014299 0.016889 6.03896 12.99974 10.61463 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5.97565 10.89099 13.56709 0.014646 0.000568 -0.000253 -0.12707 14.44905 12.42222 0.002095 0.024939 -0.048458 1.04503 8.49601 11.79104 0.006668 0.008528 0.002882 6.72609 17.00270 13.82198 -0.005908 -0.004680 0.006079 0.61752 1.15320 21.18673 -0.013460 -0.033539 0.018786 1.19613 8.33892 13.33948 0.009695 0.011329 0.020100 6.33396 16.93374 12.29928 -0.007293 -0.011334 0.008494 0.95323 2.55772 20.60110 0.004484 0.013133 -0.015810 2.13643 8.20925 8.96916 0.003923 -0.009510 0.000701 2.67882 7.16808 7.91479 0.005229 0.000699 -0.007471 0.59593 24.33966 11.62052 0.008958 0.019559 0.023246 5.77656 14.25486 13.77508 0.002905 0.010800 0.013748 0.28185 24.42967 13.14908 0.003043 -0.002357 0.009445 6.30236 12.77139 13.73889 -0.010443 -0.002211 0.001572 5.07736 19.18403 18.42618 -0.015306 -0.004732 0.004121 -0.07488 21.47856 19.95535 -0.000275 0.040922 0.018013 4.83441 20.76009 18.44811 -0.001047 -0.005021 -0.001138 0.26016 19.86082 19.89504 0.000472 -0.005001 -0.004886 5.90771 19.82157 11.23204 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0.017762 4.92109 23.62395 13.56709 0.014646 0.000568 -0.000253 0.92749 1.71609 12.42222 0.002095 0.024939 -0.048458 0.68472 12.60698 15.04710 0.002700 0.010259 0.006451 -0.00953 21.22897 11.79104 0.006668 0.008528 0.002882 7.78065 4.26974 13.82198 -0.005908 -0.004680 0.006079 -0.43704 13.88615 21.18673 -0.013460 -0.033539 0.018786 6.59034 14.58671 16.78827 0.004565 0.012677 -0.001812 0.14158 21.07188 13.33948 0.009695 0.011329 0.020100 7.38852 4.20079 12.29928 -0.007293 -0.011334 0.008494 -0.10132 15.29068 20.60110 0.004484 0.013133 -0.015810 6.22825 13.07272 17.01499 -0.008464 -0.031876 -0.003223 1.08187 20.94220 8.96916 0.003923 -0.009510 0.000701 5.06250 17.48485 16.89392 -0.020897 0.005021 0.010547 1.62426 19.90104 7.91479 0.005229 0.000699 -0.007471 3.62072 17.99127 17.29170 -0.013464 0.005297 -0.013771 6.83112 1.52190 13.77508 0.002905 0.010800 0.013748 7.35692 0.03843 13.73889 -0.010443 -0.002211 0.001572 6.13192 6.45108 18.42618 -0.015306 -0.004732 0.004121 0.97968 8.74560 19.95535 -0.000275 0.040922 0.018013 5.88897 8.02714 18.44811 -0.001047 -0.005021 -0.001138 1.31472 7.12786 19.89504 0.000472 -0.005001 -0.004886 1.67861 2.21608 17.75866 0.012002 0.010829 -0.011383 0.87330 1.57833 16.53510 0.004401 0.005305 -0.003344 3.64332 23.01452 18.12128 -0.021052 -0.027888 -0.033759 5.12524 22.71955 18.50367 -0.018499 0.028464 0.001371 -1.52007 24.32111 15.37656 -0.037947 0.006004 0.017762 -0.36984 25.33994 15.04710 0.002700 0.010259 0.006451 7.64490 1.85375 16.78827 0.004565 0.012677 -0.001812 7.28281 0.33977 17.01499 -0.008464 -0.031876 -0.003223 6.11706 4.75190 16.89392 -0.020897 0.005021 0.010547 4.67528 5.25832 17.29170 -0.013464 0.005297 -0.013771 8.85559 7.92087 9.17808 -0.000315 0.003175 0.003591 4.73501 9.92813 10.30519 -0.001312 -0.002056 -0.006065 5.80737 6.64935 14.12351 0.000766 -0.007182 -0.005122 1.90182 19.02222 11.16578 -0.001251 -0.007475 0.010535 5.77451 2.54982 18.93384 -0.010570 -0.002600 -0.002695 7.80103 20.65383 9.17808 -0.000315 0.003175 0.003591 -0.79276 17.42483 16.66797 0.005754 0.006687 -0.006036 3.68045 22.66108 10.30519 -0.001312 -0.002056 -0.006065 2.80627 15.68232 15.34873 -0.003343 0.006601 0.001761 4.75281 19.38231 14.12351 0.000766 -0.007182 -0.005122 2.95638 6.28926 11.16578 -0.001251 -0.007475 0.010535 4.71995 15.28278 18.93384 -0.010570 -0.002600 -0.002695 1.84652 12.68932 18.99987 0.011899 -0.004390 -0.003349 0.26179 4.69188 16.66797 0.005754 0.006687 -0.006036 3.86083 2.94936 15.34873 -0.003343 0.006601 0.001761 0.79196 25.42228 18.99987 0.011899 -0.004390 -0.003349 1.62951 9.72817 10.33220 -0.006485 -0.004759 -0.001771 7.71354 10.27461 11.23924 0.007709 0.001379 -0.002505 3.07044 5.99778 15.65371 -0.009415 -0.003896 -0.001965 4.66199 19.66341 9.60223 -0.003691 0.004264 -0.004432 2.85423 3.60474 18.39028 0.001892 -0.007824 0.000679 0.57495 22.46112 10.33220 -0.006485 -0.004759 -0.001771 5.97222 16.16614 15.52922 0.005987 -0.006112 -0.005690 6.65899 23.00757 11.23924 0.007709 0.001379 -0.002505 -0.14711 14.91501 14.52040 -0.004938 -0.003598 -0.003758 2.01588 18.73074 15.65371 -0.009415 -0.003896 -0.001965 5.71655 6.93046 9.60223 -0.003691 0.004264 -0.004432 1.79967 16.33770 18.39028 0.001892 -0.007824 0.000679 4.57925 12.04852 20.02885 -0.000875 -0.000994 0.001807 7.02677 3.43318 15.52922 0.005987 -0.006112 -0.005690 0.90745 2.18206 14.52040 -0.004938 -0.003598 -0.003758 3.52469 24.78147 20.02885 -0.000875 -0.000994 0.001807 ----------------------------------------------------------------------------------- total drift: -0.022131 -0.084379 0.013368 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8484264579 eV energy without entropy= -1371.8484264579 energy(sigma->0) = -1371.84842646 d Force = 0.7686875E-03[-0.182E-03, 0.172E-02] d Energy = 0.7937517E-03-0.251E-04 d Force = 0.2569868E+01[ 0.261E+01, 0.253E+01] d Ewald = 0.2569871E+01-0.249E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1625183E-03 (-0.4292728E-01) number of electron 1119.9999952 magnetization augmentation part 70.0639754 magnetization free energy = -0.135112788471E+04 energy without entropy= -0.135112788471E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.8734991E-03 (-0.9528447E-03) number of electron 1119.9999952 magnetization augmentation part 70.0634151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9335 0.9335 free energy = -0.135112875821E+04 energy without entropy= -0.135112875821E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3586682E-04 (-0.2171592E-04) number of electron 1119.9999952 magnetization augmentation part 70.0636317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 1.0139 1.7946 free energy = -0.135112872234E+04 energy without entropy= -0.135112872234E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4206813E-06 (-0.1799049E-04) number of electron 1119.9999952 magnetization augmentation part 70.0639254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 2.1195 0.9357 0.9357 free energy = -0.135112872192E+04 energy without entropy= -0.135112872192E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1295106E-05 (-0.2830164E-05) number of electron 1119.9999952 magnetization augmentation part 70.0639254 magnetization free energy = -0.135112872063E+04 energy without entropy= -0.135112872063E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3364 2 -42.7091 3 -43.3364 4 -42.7376 5 -42.8809 6 -42.9837 7 -42.7074 8 -42.7091 9 -42.5997 10 -42.7376 11 -42.8809 12 -42.9579 13 -42.9837 14 -42.7074 15 -42.5997 16 -42.9579 17 -98.0521 18 -98.7611 19 -98.7159 20 -98.1397 21 -98.0521 22 -98.5115 23 -98.7670 24 -98.7611 25 -98.7159 26 -98.1397 27 -98.8419 28 -98.5115 29 -98.7670 30 -98.5270 31 -98.8419 32 -98.5270 33 -77.6624 34 -77.8569 35 -77.8809 36 -77.2011 37 -78.8357 38 -77.6624 39 -78.0727 40 -78.4355 41 -78.2568 42 -78.4507 43 -77.6633 44 -78.2869 45 -78.3588 46 -77.4687 47 -78.3678 48 -78.0272 49 -77.9740 50 -77.8569 51 -78.2553 52 -78.3453 53 -77.8809 54 -78.1656 55 -78.5291 56 -78.3054 57 -78.3014 58 -77.8065 59 -77.2012 60 -77.8309 61 -78.0773 62 -78.5577 63 -78.5765 64 -78.8270 65 -78.5714 66 -78.4156 67 -78.4328 68 -78.1751 69 -78.8357 70 -78.7839 71 -79.1742 72 -78.5640 73 -78.6582 74 -78.8942 75 -78.1697 76 -78.0727 77 -78.4355 78 -78.1303 79 -78.2568 80 -78.4507 81 -77.6633 82 -78.4343 83 -78.2869 84 -78.3588 85 -77.4687 86 -78.3565 87 -78.3678 88 -78.0272 89 -77.9740 90 -78.4584 91 -78.2553 92 -78.3453 93 -78.1414 94 -78.1656 95 -78.5291 96 -78.2397 97 -78.3054 98 -78.3014 99 -77.8065 100 -78.3286 101 -77.8309 102 -78.0773 103 -77.8660 104 -78.5577 105 -78.8115 106 -78.4232 107 -78.8740 108 -78.5765 109 -78.8270 110 -78.5714 111 -78.7397 112 -78.4156 113 -78.4328 114 -78.1751 115 -79.1444 116 -78.7839 117 -79.1742 118 -79.1438 119 -78.5640 120 -78.6582 121 -78.8942 122 -78.6629 123 -78.1697 124 -78.6366 125 -78.1303 126 -78.4343 127 -78.3565 128 -78.4584 129 -78.1414 130 -78.2397 131 -78.3286 132 -77.8660 133 -78.8115 134 -78.4232 135 -78.8740 136 -78.7397 137 -79.1444 138 -79.1438 139 -78.6629 140 -78.6366 141 -42.6090 142 -42.1367 143 -41.8725 144 -42.2118 145 -41.8590 146 -42.0658 147 -41.3389 148 -41.5839 149 -42.3594 150 -42.3536 151 -41.7226 152 -41.8561 153 -41.8247 154 -42.0211 155 -41.7881 156 -41.2633 157 -42.6090 158 -42.0347 159 -42.3958 160 -42.1367 161 -42.0499 162 -42.4162 163 -41.5963 164 -42.1115 165 -42.8522 166 -42.1218 167 -42.0843 168 -41.8356 169 -41.6458 170 -42.2892 171 -41.8725 172 -42.5894 173 -42.2118 174 -42.2395 175 -41.4571 176 -43.0435 177 -42.0928 178 -40.9309 179 -41.8590 180 -42.0658 181 -41.3389 182 -41.8217 183 -41.5839 184 -42.3594 185 -42.3536 186 -42.3047 187 -41.7226 188 -41.8561 189 -41.8247 190 -42.4849 191 -42.0211 192 -41.7881 193 -41.2633 194 -42.5750 195 -42.0347 196 -42.3958 197 -42.6118 198 -42.0499 199 -42.4162 200 -42.7585 201 -41.5963 202 -42.1115 203 -42.8522 204 -42.1795 205 -42.1218 206 -42.0843 207 -41.8356 208 -41.9527 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7.31538 18.82742 -0.000912 0.007590 -0.012061 0.73142 7.92240 19.50825 0.005956 -0.005322 -0.020077 1.07029 1.45178 17.49632 -0.020571 -0.017002 0.013585 4.42730 22.49091 17.84307 -0.015678 0.000797 0.013713 -0.60093 24.38888 15.03103 0.021283 -0.016352 -0.008748 7.76427 1.10406 17.42176 -0.010404 0.011723 -0.018308 5.58556 5.12928 17.63987 0.032899 -0.000133 0.009493 7.59213 13.32275 10.65691 0.000475 -0.009680 0.010727 6.03747 12.99942 10.61455 0.002760 -0.005015 0.003420 1.65030 11.60669 11.62093 0.007065 0.012817 0.014846 1.33552 11.69714 13.14937 0.005831 -0.000355 0.005500 6.96147 7.08866 11.23220 -0.009905 -0.019679 -0.012871 0.79887 18.21440 14.07767 0.008380 0.009203 -0.000101 7.13908 0.45284 20.53083 -0.007708 0.016195 -0.004240 7.67009 8.36837 11.83533 0.008346 -0.020588 0.012122 0.03301 16.91007 13.62037 -0.006081 -0.006855 -0.005729 7.62698 1.95316 20.95603 -0.015805 -0.013660 0.001278 2.60550 7.74326 16.66166 0.003907 0.007422 0.000314 5.01612 17.65524 8.77377 0.014998 -0.024284 0.003564 2.56664 5.49347 19.69999 0.006673 -0.002177 0.001656 1.71177 8.28335 17.85549 -0.006732 -0.002017 0.005553 6.43447 17.30458 8.25083 0.007554 0.004498 -0.001741 1.39694 5.31564 20.68487 0.021603 0.012179 -0.002323 8.64669 0.58980 10.65691 0.000475 -0.009680 0.010727 7.49354 10.70405 13.35765 -0.008793 -0.003021 -0.004256 -0.95929 15.17973 11.24963 -0.001363 -0.002092 0.014992 7.09203 0.26647 10.61455 0.002760 -0.005015 0.003420 5.97603 10.89175 13.56709 0.010442 -0.000802 -0.002251 -0.12723 14.44873 12.42168 0.003329 0.023382 -0.032741 1.04414 8.49660 11.79101 0.008048 0.009856 0.000091 6.72605 17.00292 13.82213 -0.005262 -0.003528 0.003415 0.61746 1.15236 21.18643 -0.008537 -0.029720 0.010267 1.19584 8.33953 13.33938 0.007256 0.007667 0.015757 6.33378 16.93437 12.29939 -0.008513 -0.013321 0.006695 0.95282 2.55719 20.60146 0.005049 0.017618 -0.015916 2.13595 8.20951 8.96867 0.005123 -0.005610 0.002362 2.67802 7.16803 7.91435 0.001809 0.001634 -0.003561 0.59574 24.33964 11.62093 0.007065 0.012817 0.014846 5.77584 14.25551 13.77491 0.003286 0.007096 0.011643 0.28096 24.43009 13.14937 0.005831 -0.000355 0.005500 6.30299 12.77247 13.73840 -0.010798 -0.003295 0.002582 5.07727 19.18428 18.42589 -0.014877 -0.003860 0.005209 -0.07467 21.47804 19.95664 -0.003844 0.028117 0.010744 4.83552 20.76049 18.44751 -0.002318 -0.003762 -0.001782 0.26021 19.86037 19.89511 0.003835 -0.008316 -0.002969 5.90691 19.82162 11.23220 -0.009905 -0.019679 -0.012871 1.85343 5.48145 14.07767 0.008380 0.009203 -0.000101 6.08452 13.18579 20.53083 -0.007708 0.016195 -0.004240 0.62370 14.94865 17.75828 0.016276 0.015433 -0.011681 6.61554 21.10132 11.83533 0.008346 -0.020588 0.012122 1.08757 4.17712 13.62037 -0.006081 -0.006855 -0.005729 6.57242 14.68612 20.95603 -0.015805 -0.013660 0.001278 -0.18178 14.31096 16.53480 0.005650 0.006365 -0.003642 1.55095 20.47621 16.66166 0.003907 0.007422 0.000314 6.07068 4.92229 8.77377 0.014998 -0.024284 0.003564 1.51208 18.22643 19.69999 0.006673 -0.002177 0.001656 4.69409 10.27881 18.11549 -0.025399 -0.026660 -0.032611 0.65721 21.01631 17.85549 -0.006732 -0.002017 0.005553 7.48903 4.57162 8.25083 0.007554 0.004498 -0.001741 0.34239 18.04859 20.68487 0.021603 0.012179 -0.002323 6.17532 9.98974 18.50468 -0.021203 0.029612 0.000654 6.43898 23.43700 13.35765 -0.008793 -0.003021 -0.004256 0.09527 2.44677 11.24963 -0.001363 -0.002092 0.014992 -0.46486 11.58880 15.37784 -0.027893 0.006035 0.013546 4.92147 23.62470 13.56709 0.010442 -0.000802 -0.002251 0.92733 1.71578 12.42168 0.003329 0.023382 -0.032741 0.68571 12.60722 15.04752 0.002721 0.008467 0.006547 -0.01042 21.22956 11.79101 0.008048 0.009856 0.000091 7.78060 4.26996 13.82213 -0.005262 -0.003528 0.003415 -0.43710 13.88532 21.18643 -0.008537 -0.029720 0.010267 6.59086 14.58726 16.78844 0.003450 0.013047 -0.004164 0.14128 21.07248 13.33938 0.007256 0.007667 0.015757 7.38834 4.20142 12.29939 -0.008513 -0.013321 0.006695 -0.10174 15.29014 20.60146 0.005049 0.017618 -0.015916 6.22870 13.07291 17.01441 -0.006174 -0.027282 -0.002088 1.08139 20.94247 8.96867 0.005123 -0.005610 0.002362 5.06266 17.48524 16.89419 -0.019051 0.002912 0.006276 1.62346 19.90099 7.91435 0.001809 0.001634 -0.003561 3.62041 17.99133 17.29118 -0.005955 0.004567 -0.011331 6.83039 1.52255 13.77491 0.003286 0.007096 0.011643 7.35755 0.03951 13.73840 -0.010798 -0.003295 0.002582 6.13183 6.45132 18.42589 -0.014877 -0.003860 0.005209 0.97989 8.74509 19.95664 -0.003844 0.028117 0.010744 5.89007 8.02754 18.44751 -0.002318 -0.003762 -0.001782 1.31477 7.12742 19.89511 0.003835 -0.008316 -0.002969 1.67825 2.21569 17.75828 0.016276 0.015433 -0.011681 0.87278 1.57800 16.53480 0.005650 0.006365 -0.003642 3.63953 23.01177 18.11549 -0.025399 -0.026660 -0.032611 5.12076 22.72270 18.50468 -0.021203 0.029612 0.000654 -1.51942 24.32176 15.37784 -0.027893 0.006035 0.013546 -0.36885 25.34018 15.04752 0.002721 0.008467 0.006547 7.64542 1.85431 16.78844 0.003450 0.013047 -0.004164 7.28326 0.33996 17.01441 -0.006174 -0.027282 -0.002088 6.11721 4.75228 16.89419 -0.019051 0.002912 0.006276 4.67497 5.25837 17.29118 -0.005955 0.004567 -0.011331 8.85565 7.92059 9.17810 -0.000675 0.002916 0.003619 4.73540 9.92837 10.30584 -0.002200 -0.003179 -0.007299 5.80765 6.64914 14.12429 0.000699 -0.006084 -0.005943 1.90163 19.02270 11.16538 -0.001044 -0.008012 0.012010 5.77471 2.55016 18.93386 -0.010959 -0.002814 -0.002450 7.80110 20.65355 9.17810 -0.000675 0.002916 0.003619 -0.79255 17.42474 16.66833 0.006204 0.006751 -0.006910 3.68085 22.66132 10.30584 -0.002200 -0.003179 -0.007299 2.80687 15.68210 15.34916 -0.005166 0.006711 0.000967 4.75309 19.38209 14.12429 0.000699 -0.006084 -0.005943 2.95619 6.28975 11.16538 -0.001044 -0.008012 0.012010 4.72015 15.28311 18.93386 -0.010959 -0.002814 -0.002450 1.84675 12.68953 19.00026 0.012340 -0.005173 -0.003908 0.26201 4.69179 16.66833 0.006204 0.006751 -0.006910 3.86143 2.94914 15.34916 -0.005166 0.006711 0.000967 0.79219 25.42248 19.00026 0.012340 -0.005173 -0.003908 1.62981 9.72831 10.33209 -0.007207 -0.004777 -0.001641 7.71387 10.27460 11.23896 0.007406 0.002746 -0.002436 3.07105 5.99758 15.65345 -0.010943 -0.003734 -0.001314 4.66200 19.66310 9.60236 -0.003861 0.005625 -0.003190 2.85376 3.60469 18.38982 0.002869 -0.008185 -0.000044 0.57525 22.46126 10.33209 -0.007207 -0.004777 -0.001641 5.97245 16.16668 15.52960 0.006027 -0.006566 -0.006666 6.65931 23.00756 11.23896 0.007406 0.002746 -0.002436 -0.14680 14.91567 14.52040 -0.004642 -0.003772 -0.003439 2.01650 18.73054 15.65345 -0.010943 -0.003734 -0.001314 5.71656 6.93014 9.60236 -0.003861 0.005625 -0.003190 1.79920 16.33765 18.38982 0.002869 -0.008185 -0.000044 4.57953 12.04859 20.02941 -0.001037 -0.002272 0.001684 7.02701 3.43372 15.52960 0.006027 -0.006566 -0.006666 0.90776 2.18272 14.52040 -0.004642 -0.003772 -0.003439 3.52497 24.78154 20.02941 -0.001037 -0.002272 0.001684 ----------------------------------------------------------------------------------- total drift: -0.027175 -0.074996 0.004397 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8497317990 eV energy without entropy= -1371.8497317990 energy(sigma->0) = -1371.84973180 d Force = 0.1326842E-02[ 0.113E-02, 0.153E-02] d Energy = 0.1305341E-02 0.215E-04 d Force =-0.3228005E+01[-0.322E+01,-0.323E+01] d Ewald =-0.3228005E+01 0.334E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001305 1 .order -0.001327 -0.001527 -0.001127 (g-gl).g = 0.957E-02 g.g = 0.982E-02 gl.gl = 0.662E-02 g(Force) = 0.982E-02 g(Stress)= 0.000E+00 ortho = 0.362E-03 gamma = 1.44646 trial = 0.14766 opt step = 0.56431 (harmonic = 0.56431) maximal distance =0.01203127 next E = -1371.851344 (d E = -0.00292) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5875757E-02 (-0.3427381E+00) number of electron 1119.9999956 magnetization augmentation part 70.0675570 magnetization free energy = -0.135112284617E+04 energy without entropy= -0.135112284617E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.7120573E-02 (-0.7672770E-02) number of electron 1119.9999956 magnetization augmentation part 70.0661791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9474 0.9474 free energy = -0.135112996674E+04 energy without entropy= -0.135112996674E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2624572E-03 (-0.1734095E-03) number of electron 1119.9999956 magnetization augmentation part 70.0665781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 1.0070 1.8427 free energy = -0.135112970428E+04 energy without entropy= -0.135112970428E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4014815E-05 (-0.1429317E-03) number of electron 1119.9999956 magnetization augmentation part 70.0672901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3372 2.1321 0.9397 0.9397 free energy = -0.135112970027E+04 energy without entropy= -0.135112970027E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1267558E-04 (-0.2529342E-04) number of electron 1119.9999956 magnetization augmentation part 70.0671371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 2.4829 1.0423 1.0423 0.8351 free energy = -0.135112968759E+04 energy without entropy= -0.135112968759E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.4650195E-05 (-0.7387427E-05) number of electron 1119.9999956 magnetization augmentation part 70.0671371 magnetization free energy = -0.135112969224E+04 energy without entropy= -0.135112969224E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3342 2 -42.7087 3 -43.3342 4 -42.7420 5 -42.8775 6 -42.9878 7 -42.7121 8 -42.7087 9 -42.6022 10 -42.7420 11 -42.8775 12 -42.9604 13 -42.9878 14 -42.7121 15 -42.6022 16 -42.9604 17 -98.0515 18 -98.7629 19 -98.7136 20 -98.1347 21 -98.0515 22 -98.5079 23 -98.7679 24 -98.7629 25 -98.7136 26 -98.1347 27 -98.8415 28 -98.5079 29 -98.7679 30 -98.5315 31 -98.8415 32 -98.5315 33 -77.6556 34 -77.8640 35 -77.8833 36 -77.1977 37 -78.8323 38 -77.6556 39 -78.0725 40 -78.4338 41 -78.2488 42 -78.4443 43 -77.6582 44 -78.2923 45 -78.3640 46 -77.4604 47 -78.3771 48 -78.0199 49 -77.9728 50 -77.8640 51 -78.2512 52 -78.3422 53 -77.8833 54 -78.1652 55 -78.5295 56 -78.3074 57 -78.3031 58 -77.8077 59 -77.1977 60 -77.8262 61 -78.0827 62 -78.5593 63 -78.5747 64 -78.8260 65 -78.5700 66 -78.4217 67 -78.4242 68 -78.1771 69 -78.8323 70 -78.7840 71 -79.1699 72 -78.5626 73 -78.6611 74 -78.8988 75 -78.1708 76 -78.0725 77 -78.4338 78 -78.1381 79 -78.2488 80 -78.4443 81 -77.6582 82 -78.4327 83 -78.2923 84 -78.3640 85 -77.4604 86 -78.3559 87 -78.3771 88 -78.0199 89 -77.9728 90 -78.4615 91 -78.2512 92 -78.3422 93 -78.1421 94 -78.1652 95 -78.5295 96 -78.2423 97 -78.3074 98 -78.3031 99 -77.8077 100 -78.3246 101 -77.8262 102 -78.0827 103 -77.8754 104 -78.5593 105 -78.8149 106 -78.4233 107 -78.8787 108 -78.5747 109 -78.8260 110 -78.5700 111 -78.7430 112 -78.4217 113 -78.4242 114 -78.1771 115 -79.1619 116 -78.7840 117 -79.1699 118 -79.1446 119 -78.5626 120 -78.6611 121 -78.8988 122 -78.6625 123 -78.1708 124 -78.6382 125 -78.1381 126 -78.4327 127 -78.3559 128 -78.4615 129 -78.1421 130 -78.2423 131 -78.3246 132 -77.8754 133 -78.8149 134 -78.4233 135 -78.8787 136 -78.7430 137 -79.1619 138 -79.1446 139 -78.6625 140 -78.6382 141 -42.5979 142 -42.1279 143 -41.8819 144 -42.2098 145 -41.8425 146 -42.0651 147 -41.3349 148 -41.5915 149 -42.3588 150 -42.3569 151 -41.7216 152 -41.8514 153 -41.8210 154 -42.0272 155 -41.7756 156 -41.2764 157 -42.5979 158 -42.0306 159 -42.3855 160 -42.1279 161 -42.0531 162 -42.4278 163 -41.5982 164 -42.1118 165 -42.8479 166 -42.1162 167 -42.0894 168 -41.8404 169 -41.6488 170 -42.2866 171 -41.8819 172 -42.5896 173 -42.2098 174 -42.2447 175 -41.4566 176 -43.0376 177 -42.0941 178 -40.9417 179 -41.8425 180 -42.0651 181 -41.3349 182 -41.8319 183 -41.5915 184 -42.3588 185 -42.3569 186 -42.3061 187 -41.7216 188 -41.8514 189 -41.8210 190 -42.5045 191 -42.0272 192 -41.7756 193 -41.2764 194 -42.5934 195 -42.0306 196 -42.3855 197 -42.6038 198 -42.0531 199 -42.4278 200 -42.7584 201 -41.5982 202 -42.1118 203 -42.8479 204 -42.1826 205 -42.1162 206 -42.0894 207 -41.8404 208 -41.9490 209 -41.6488 210 -42.1887 211 -42.2866 212 -42.2280 213 -42.5896 214 -42.2447 215 -41.4566 216 -43.0376 217 -42.0941 218 -40.9417 219 -41.8319 220 -42.3061 221 -42.5045 222 -42.5934 223 -42.6038 224 -42.7584 225 -42.1826 226 -41.9490 227 -42.1887 228 -42.2280 229 -39.1795 230 -38.5505 231 -38.7424 232 -38.6796 233 -38.7615 234 -39.1795 235 -39.0116 236 -38.5505 237 -38.7571 238 -38.7424 239 -38.6796 240 -38.7615 241 -38.7713 242 -39.0116 243 -38.7571 244 -38.7713 245 -96.5192 246 -96.3588 247 -96.9449 248 -96.6729 249 -96.7180 250 -96.5192 251 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0.012431 -0.009453 1.64975 11.60665 11.62210 0.001554 -0.006301 -0.009345 1.33303 11.69834 13.15019 0.013168 0.005062 -0.005872 6.95924 7.08881 11.23264 0.020829 -0.008441 0.017441 0.79859 18.21654 14.07759 0.006739 0.007768 -0.003446 7.13941 0.45178 20.53065 -0.013695 0.018814 -0.002813 7.66908 8.36826 11.83494 0.012751 0.003923 0.012959 0.03345 16.91200 13.62071 -0.006964 -0.012440 -0.005997 7.62791 1.95252 20.95599 -0.024907 -0.005597 0.006875 2.60677 7.74144 16.65915 0.001838 0.016510 0.007045 5.01603 17.65570 8.77359 0.015148 -0.019244 0.005784 2.56658 5.49102 19.69859 -0.001974 0.004355 0.012853 1.71740 8.28261 17.85643 -0.005268 -0.000678 -0.001001 6.43505 17.30396 8.25134 -0.001566 0.004027 0.002471 1.39855 5.31524 20.68549 0.002795 -0.008416 0.005748 8.64342 0.58551 10.65644 -0.026861 0.003571 -0.006348 7.49429 10.70499 13.35594 -0.015446 -0.000862 0.002078 -0.95927 15.17817 11.24780 0.003225 -0.008405 0.019000 7.08782 0.26556 10.61432 0.017237 0.012431 -0.009453 5.97712 10.89388 13.56709 -0.001574 -0.004454 -0.007874 -0.12768 14.44785 12.42016 0.006961 0.019045 0.011690 1.04164 8.49827 11.79094 0.011228 0.014644 -0.008208 6.72592 17.00353 13.82254 -0.003395 -0.000069 -0.004276 0.61730 1.15000 21.18556 0.005478 -0.018819 -0.014195 1.19500 8.34123 13.33907 0.000440 -0.002528 0.003946 6.33326 16.93615 12.29970 -0.011999 -0.019062 0.001581 0.95163 2.55568 20.60250 0.006569 0.030566 -0.016241 2.13461 8.21026 8.96727 0.008498 0.005651 0.007179 2.67574 7.16788 7.91312 -0.008240 0.004123 0.007458 0.59519 24.33961 11.62210 0.001554 -0.006301 -0.009345 5.77380 14.25734 13.77444 0.004604 -0.003974 0.005411 0.27847 24.43129 13.15019 0.013168 0.005062 -0.005872 6.30477 12.77551 13.73704 -0.011893 -0.006162 0.005622 5.07701 19.18498 18.42506 -0.013740 -0.001707 0.008350 -0.07408 21.47658 19.96028 -0.013826 -0.007916 -0.009019 4.83862 20.76162 18.44582 -0.005456 -0.000015 -0.003882 0.26034 19.85912 19.89529 0.013539 -0.018327 0.002578 5.90468 19.82176 11.23264 0.020829 -0.008441 0.017441 1.85315 5.48359 14.07759 0.006739 0.007768 -0.003446 6.08486 13.18474 20.53065 -0.013695 0.018814 -0.002813 0.62269 14.94757 17.75720 0.028435 0.028700 -0.012193 6.61452 21.10122 11.83494 0.012751 0.003923 0.012959 1.08801 4.17905 13.62071 -0.006964 -0.012440 -0.005997 6.57335 14.68547 20.95599 -0.024907 -0.005597 0.006875 -0.18327 14.31002 16.53396 0.008915 0.009998 -0.004557 1.55221 20.47440 16.65915 0.001838 0.016510 0.007045 6.07059 4.92274 8.77359 0.015148 -0.019244 0.005784 1.51202 18.22397 19.69859 -0.001974 0.004355 0.012853 4.68340 10.27105 18.09914 -0.030614 -0.028414 -0.031804 0.66284 21.01557 17.85643 -0.005268 -0.000678 -0.001001 7.48961 4.57100 8.25134 -0.001566 0.004027 0.002471 0.34399 18.04819 20.68549 0.002795 -0.008416 0.005748 6.16267 9.99863 18.50752 -0.035403 0.032504 -0.006647 6.43973 23.43794 13.35594 -0.015446 -0.000862 0.002078 0.09529 2.44521 11.24780 0.003225 -0.008405 0.019000 -0.46303 11.59062 15.38146 -0.000633 0.005654 0.002748 4.92256 23.62684 13.56709 -0.001574 -0.004454 -0.007874 0.92688 1.71489 12.42016 0.006961 0.019045 0.011690 0.68849 12.60790 15.04870 0.002702 0.003469 0.007408 -0.01292 21.23123 11.79094 0.011228 0.014644 -0.008208 7.78048 4.27058 13.82254 -0.003395 -0.000069 -0.004276 -0.43726 13.88296 21.18556 0.005478 -0.018819 -0.014195 6.59232 14.58882 16.78893 0.000273 0.014430 -0.011033 0.14044 21.07419 13.33907 0.000440 -0.002528 0.003946 7.38782 4.20319 12.29970 -0.011999 -0.019062 0.001581 -0.10292 15.28863 20.60250 0.006569 0.030566 -0.016241 6.22997 13.07344 17.01277 0.000378 -0.014373 0.001396 1.08006 20.94321 8.96727 0.008498 0.005651 0.007179 5.06309 17.48632 16.89494 -0.013839 -0.003058 -0.005889 1.62118 19.90084 7.91312 -0.008240 0.004123 0.007458 3.61953 17.99148 17.28971 0.015033 0.002766 -0.004767 6.82836 1.52438 13.77444 0.004604 -0.003974 0.005411 7.35933 0.04255 13.73704 -0.011893 -0.006162 0.005622 6.13157 6.45202 18.42506 -0.013740 -0.001707 0.008350 0.98048 8.74363 19.96028 -0.013826 -0.007916 -0.009019 5.89318 8.02867 18.44582 -0.005456 -0.000015 -0.003882 1.31490 7.12617 19.89529 0.013539 -0.018327 0.002578 1.67725 2.21461 17.75720 0.028435 0.028700 -0.012193 0.87129 1.57706 16.53396 0.008915 0.009998 -0.004557 3.62884 23.00400 18.09914 -0.030614 -0.028414 -0.031804 5.10812 22.73158 18.50752 -0.035403 0.032504 -0.006647 -1.51758 24.32358 15.38146 -0.000633 0.005654 0.002748 -0.36606 25.34086 15.04870 0.002702 0.003469 0.007408 7.64688 1.85587 16.78893 0.000273 0.014430 -0.011033 7.28453 0.34048 17.01277 0.000378 -0.014373 0.001396 6.11765 4.75337 16.89494 -0.013839 -0.003058 -0.005889 4.67409 5.25853 17.28971 0.015033 0.002766 -0.004767 8.85584 7.91979 9.17817 -0.002664 0.003435 0.003549 4.73653 9.92904 10.30769 -0.004038 -0.004743 -0.009234 5.80842 6.64852 14.12647 0.000785 -0.003962 -0.010019 1.90111 19.02407 11.16426 -0.002008 -0.008128 0.013768 5.77529 2.55110 18.93393 -0.011207 -0.003260 -0.001634 7.80128 20.65275 9.17817 -0.002664 0.003435 0.003549 -0.79195 17.42449 16.66936 0.006917 0.006293 -0.009164 3.68197 22.66200 10.30769 -0.004038 -0.004743 -0.009234 2.80855 15.68148 15.35035 -0.008699 0.007196 -0.000219 4.75386 19.38147 14.12647 0.000785 -0.003962 -0.010019 2.95567 6.29112 11.16426 -0.002008 -0.008128 0.013768 4.72073 15.28405 18.93393 -0.011207 -0.003260 -0.001634 1.84741 12.69010 19.00135 0.012243 -0.007306 -0.005766 0.26261 4.69153 16.66936 0.006917 0.006293 -0.009164 3.86311 2.94852 15.35035 -0.008699 0.007196 -0.000219 0.79285 25.42305 19.00135 0.012243 -0.007306 -0.005766 1.63068 9.72870 10.33177 -0.007884 -0.003928 -0.002691 7.71479 10.27458 11.23815 0.007790 0.007352 -0.003091 3.07278 5.99703 15.65270 -0.013068 -0.002946 0.000865 4.66202 19.66221 9.60274 -0.003980 0.010142 -0.000346 2.85241 3.60455 18.38852 0.007751 -0.007999 0.003262 0.57612 22.46165 10.33177 -0.007884 -0.003928 -0.002691 5.97311 16.16819 15.53069 0.006738 -0.005776 -0.008373 6.66023 23.00753 11.23815 0.007790 0.007352 -0.003091 -0.14591 14.91755 14.52039 -0.004811 -0.003628 -0.001859 2.01822 18.72999 15.65270 -0.013068 -0.002946 0.000865 5.71658 6.92926 9.60274 -0.003980 0.010142 -0.000346 1.79785 16.33751 18.38852 0.007751 -0.007999 0.003262 4.58031 12.04879 20.03101 -0.002264 -0.003206 0.002370 7.02767 3.43523 15.53069 0.006738 -0.005776 -0.008373 0.90865 2.18459 14.52039 -0.004811 -0.003628 -0.001859 3.52575 24.78174 20.03101 -0.002264 -0.003206 0.002370 ----------------------------------------------------------------------------------- total drift: -0.028708 -0.063333 -0.015432 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8514892317 eV energy without entropy= -1371.8514892317 energy(sigma->0) = -1371.85148923 d Force = 0.1724916E-02[ 0.269E-03, 0.318E-02] d Energy = 0.1757433E-02-0.325E-04 d Force =-0.9040961E+01[-0.899E+01,-0.909E+01] d Ewald =-0.9040979E+01 0.178E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.2186447E-03 (-0.5332596E-01) number of electron 1119.9999957 magnetization augmentation part 70.0676028 magnetization free energy = -0.135112990624E+04 energy without entropy= -0.135112990624E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1094892E-02 (-0.1163820E-02) number of electron 1119.9999957 magnetization augmentation part 70.0671661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9665 0.9665 free energy = -0.135113100113E+04 energy without entropy= -0.135113100113E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2504171E-04 (-0.2476808E-04) number of electron 1119.9999957 magnetization augmentation part 70.0673278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 1.0604 1.7488 free energy = -0.135113097609E+04 energy without entropy= -0.135113097609E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.7186100E-05 (-0.1769657E-04) number of electron 1119.9999957 magnetization augmentation part 70.0674791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 2.0737 0.9770 0.9770 free energy = -0.135113098327E+04 energy without entropy= -0.135113098327E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.8026545E-06 (-0.2874193E-05) number of electron 1119.9999957 magnetization augmentation part 70.0674791 magnetization free energy = -0.135113098408E+04 energy without entropy= -0.135113098408E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3335 2 -42.7086 3 -43.3335 4 -42.7446 5 -42.8789 6 -42.9855 7 -42.7147 8 -42.7086 9 -42.6018 10 -42.7446 11 -42.8789 12 -42.9610 13 -42.9855 14 -42.7147 15 -42.6018 16 -42.9610 17 -98.0518 18 -98.7628 19 -98.7136 20 -98.1329 21 -98.0518 22 -98.5082 23 -98.7685 24 -98.7628 25 -98.7136 26 -98.1329 27 -98.8400 28 -98.5082 29 -98.7685 30 -98.5339 31 -98.8400 32 -98.5339 33 -77.6573 34 -77.8666 35 -77.8841 36 -77.1941 37 -78.8344 38 -77.6573 39 -78.0701 40 -78.4356 41 -78.2518 42 -78.4459 43 -77.6589 44 -78.2909 45 -78.3603 46 -77.4584 47 -78.3747 48 -78.0230 49 -77.9687 50 -77.8666 51 -78.2523 52 -78.3440 53 -77.8841 54 -78.1670 55 -78.5302 56 -78.3073 57 -78.3018 58 -77.8074 59 -77.1941 60 -77.8280 61 -78.0811 62 -78.5607 63 -78.5750 64 -78.8249 65 -78.5691 66 -78.4247 67 -78.4227 68 -78.1805 69 -78.8344 70 -78.7852 71 -79.1699 72 -78.5631 73 -78.6616 74 -78.8993 75 -78.1709 76 -78.0701 77 -78.4356 78 -78.1414 79 -78.2518 80 -78.4459 81 -77.6589 82 -78.4331 83 -78.2909 84 -78.3603 85 -77.4584 86 -78.3558 87 -78.3747 88 -78.0230 89 -77.9687 90 -78.4555 91 -78.2523 92 -78.3440 93 -78.1462 94 -78.1670 95 -78.5302 96 -78.2453 97 -78.3073 98 -78.3018 99 -77.8074 100 -78.3243 101 -77.8280 102 -78.0811 103 -77.8748 104 -78.5607 105 -78.8170 106 -78.4203 107 -78.8790 108 -78.5750 109 -78.8249 110 -78.5691 111 -78.7413 112 -78.4247 113 -78.4227 114 -78.1805 115 -79.1661 116 -78.7852 117 -79.1699 118 -79.1454 119 -78.5631 120 -78.6616 121 -78.8993 122 -78.6610 123 -78.1709 124 -78.6384 125 -78.1414 126 -78.4331 127 -78.3557 128 -78.4555 129 -78.1462 130 -78.2453 131 -78.3243 132 -77.8748 133 -78.8170 134 -78.4203 135 -78.8790 136 -78.7413 137 -79.1661 138 -79.1454 139 -78.6610 140 -78.6384 141 -42.5999 142 -42.1280 143 -41.8843 144 -42.2133 145 -41.8415 146 -42.0656 147 -41.3301 148 -41.5950 149 -42.3570 150 -42.3555 151 -41.7225 152 -41.8554 153 -41.8247 154 -42.0289 155 -41.7715 156 -41.2849 157 -42.5999 158 -42.0324 159 -42.3889 160 -42.1280 161 -42.0531 162 -42.4293 163 -41.5972 164 -42.1116 165 -42.8494 166 -42.1145 167 -42.0894 168 -41.8401 169 -41.6479 170 -42.2889 171 -41.8843 172 -42.5909 173 -42.2133 174 -42.2455 175 -41.4536 176 -43.0408 177 -42.0918 178 -40.9408 179 -41.8415 180 -42.0656 181 -41.3301 182 -41.8252 183 -41.5950 184 -42.3570 185 -42.3555 186 -42.3030 187 -41.7225 188 -41.8554 189 -41.8247 190 -42.5115 191 -42.0289 192 -41.7715 193 -41.2849 194 -42.6010 195 -42.0324 196 -42.3889 197 -42.6014 198 -42.0531 199 -42.4293 200 -42.7564 201 -41.5972 202 -42.1116 203 -42.8494 204 -42.1812 205 -42.1145 206 -42.0894 207 -41.8401 208 -41.9472 209 -41.6479 210 -42.1895 211 -42.2889 212 -42.2262 213 -42.5909 214 -42.2455 215 -41.4536 216 -43.0408 217 -42.0918 218 -40.9408 219 -41.8252 220 -42.3030 221 -42.5115 222 -42.6010 223 -42.6014 224 -42.7564 225 -42.1812 226 -41.9472 227 -42.1895 228 -42.2262 229 -39.1794 230 -38.5508 231 -38.7423 232 -38.6795 233 -38.7615 234 -39.1794 235 -39.0108 236 -38.5508 237 -38.7577 238 -38.7423 239 -38.6795 240 -38.7615 241 -38.7724 242 -39.0108 243 -38.7577 244 -38.7724 245 -96.5194 246 -96.3595 247 -96.9463 248 -96.6722 249 -96.7203 250 -96.5194 251 -97.3783 252 -96.3595 253 -97.2276 254 -96.9463 255 -96.6722 256 -96.7203 257 -96.0486 258 -97.3783 259 -97.2276 260 -96.0486 E-fermi : -3.3537 XC(G=0): -4.1998 alpha+bet : -3.4415 Fermi energy: -3.3536871753 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8852 2.00000 2 -31.8852 2.00000 3 -31.7308 2.00000 4 -31.7308 2.00000 5 -31.5055 2.00000 6 -31.5055 2.00000 7 -31.4937 2.00000 8 -31.4937 2.00000 9 -31.4866 2.00000 10 -31.4866 2.00000 11 -31.4700 2.00000 12 -31.4700 2.00000 13 -31.3988 2.00000 14 -31.3988 2.00000 15 -31.2718 2.00000 16 -31.2718 2.00000 17 -27.2265 2.00000 18 -27.2265 2.00000 19 -27.1852 2.00000 20 -27.1852 2.00000 21 -27.1535 2.00000 22 -27.1535 2.00000 23 -27.0575 2.00000 24 -27.0575 2.00000 25 -26.9471 2.00000 26 -26.9471 2.00000 27 -26.8532 2.00000 28 -26.8532 2.00000 29 -26.4941 2.00000 30 -26.4941 2.00000 31 -26.3912 2.00000 32 -26.3912 2.00000 33 -23.8614 2.00000 34 -23.8614 2.00000 35 -23.8197 2.00000 36 -23.8196 2.00000 37 -23.7947 2.00000 38 -23.7946 2.00000 39 -23.6669 2.00000 40 -23.6669 2.00000 41 -23.6259 2.00000 42 -23.6258 2.00000 43 -23.5492 2.00000 44 -23.5484 2.00000 45 -23.4935 2.00000 46 -23.4931 2.00000 47 -23.4538 2.00000 48 -23.4533 2.00000 49 -23.4208 2.00000 50 -23.4184 2.00000 51 -23.4085 2.00000 52 -23.4070 2.00000 53 -23.3742 2.00000 54 -23.3741 2.00000 55 -23.3161 2.00000 56 -23.3159 2.00000 57 -23.3018 2.00000 58 -23.3014 2.00000 59 -23.2153 2.00000 60 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0.004951 -0.004087 0.012042 2.56654 5.49008 19.69817 -0.000446 0.001150 0.009408 1.71961 8.28230 17.85679 -0.005085 0.000912 -0.003034 6.43527 17.30375 8.25157 -0.012848 0.000581 0.004834 1.39923 5.31498 20.68580 -0.007386 -0.019308 0.009205 8.64181 0.58382 10.65618 -0.020973 0.004939 -0.005981 7.49441 10.70536 13.35528 -0.010916 -0.002206 -0.000771 -0.95922 15.17744 11.24728 -0.006339 -0.001219 0.017446 7.08631 0.26533 10.61412 0.019280 0.017122 -0.013073 5.97754 10.89469 13.56701 0.001581 -0.004478 -0.004527 -0.12778 14.44770 12.41968 0.006703 0.018376 0.014400 1.04076 8.49911 11.79082 0.011108 0.011422 -0.006277 6.72583 17.00378 13.82266 -0.002656 0.001163 -0.005907 0.61729 1.14884 21.18506 0.003931 -0.017514 -0.009987 1.19466 8.34189 13.33900 -0.002623 -0.007736 -0.002854 6.33292 16.93665 12.29984 -0.010743 -0.017930 0.002899 0.95123 2.55541 20.60273 0.006183 0.025720 -0.014041 2.13417 8.21062 8.96678 0.008563 0.002048 0.006069 2.67473 7.16787 7.91271 -0.002447 0.003336 0.000957 0.59498 24.33952 11.62246 -0.000173 -0.009930 -0.012435 5.77303 14.25803 13.77431 0.004626 -0.005628 0.003754 0.27761 24.43184 13.15045 0.008981 -0.000422 -0.000557 6.30535 12.77666 13.73655 -0.015836 -0.003243 0.002920 5.07675 19.18524 18.42481 -0.011255 0.001328 0.010052 -0.07400 21.47591 19.96165 -0.010441 0.001644 -0.003599 4.83981 20.76208 18.44509 -0.005524 0.002240 -0.004629 0.26055 19.85841 19.89540 0.010965 -0.012029 0.000349 5.90401 19.82173 11.23301 0.022146 -0.006601 0.017738 1.85311 5.48453 14.07752 0.008163 0.006742 -0.001732 6.08484 13.18452 20.53055 -0.007843 0.022004 -0.003811 0.62261 14.94745 17.75663 0.017378 0.013289 -0.014712 6.61426 21.10122 11.83492 0.012389 0.011230 0.011597 1.08811 4.17969 13.62079 -0.005483 -0.009055 -0.005975 6.57344 14.68515 20.95605 -0.022024 -0.009053 0.004630 -0.18377 14.30975 16.53357 0.009125 0.007739 0.002714 1.55274 20.47385 16.65822 0.001492 0.019615 0.009006 6.07073 4.92271 8.77359 0.004951 -0.004087 0.012042 1.51198 18.22303 19.69817 -0.000446 0.001150 0.009408 4.67875 10.26760 18.09221 -0.031546 -0.029271 -0.030025 0.66505 21.01526 17.85679 -0.005085 0.000912 -0.003034 7.48983 4.57080 8.25157 -0.012848 0.000581 0.004834 0.34467 18.04794 20.68580 -0.007386 -0.019308 0.009205 6.15719 10.00257 18.50859 -0.031807 0.036667 0.000934 6.43985 23.43831 13.35528 -0.010916 -0.002206 -0.000771 0.09534 2.44449 11.24728 -0.006339 -0.001219 0.017446 -0.46229 11.59142 15.38295 0.007328 0.005020 -0.000646 4.92298 23.62765 13.56701 0.001581 -0.004478 -0.004527 0.92678 1.71475 12.41968 0.006703 0.018376 0.014400 0.68965 12.60822 15.04926 0.000600 -0.008040 0.007476 -0.01380 21.23207 11.79082 0.011108 0.011422 -0.006277 7.78039 4.27083 13.82266 -0.002656 0.001163 -0.005907 -0.43727 13.88180 21.18506 0.003931 -0.017514 -0.009987 6.59291 14.58961 16.78901 -0.001351 0.010007 -0.011304 0.14010 21.07485 13.33900 -0.002623 -0.007736 -0.002854 7.38748 4.20370 12.29984 -0.010743 -0.017930 0.002899 -0.10333 15.28836 20.60273 0.006183 0.025720 -0.014041 6.23048 13.07349 17.01213 0.003005 -0.006676 0.002159 1.07961 20.94358 8.96678 0.008563 0.002048 0.006069 5.06311 17.48673 16.89517 -0.011661 -0.003747 -0.006462 1.62017 19.90083 7.91271 -0.002447 0.003336 0.000957 3.61935 17.99157 17.28906 0.021882 0.003097 -0.000770 6.82759 1.52508 13.77431 0.004626 -0.005628 0.003754 7.35991 0.04371 13.73655 -0.015836 -0.003243 0.002920 6.13131 6.45228 18.42481 -0.011255 0.001328 0.010052 0.98056 8.74295 19.96165 -0.010441 0.001644 -0.003599 5.89437 8.02912 18.44509 -0.005524 0.002240 -0.004629 1.31510 7.12546 19.89540 0.010965 -0.012029 0.000349 1.67716 2.21450 17.75663 0.017378 0.013289 -0.014712 0.87079 1.57679 16.53357 0.009125 0.007739 0.002714 3.62420 23.00056 18.09221 -0.031546 -0.029271 -0.030025 5.10263 22.73552 18.50859 -0.031807 0.036667 0.000934 -1.51685 24.32437 15.38295 0.007328 0.005020 -0.000646 -0.36491 25.34117 15.04926 0.000600 -0.008040 0.007476 7.64747 1.85666 16.78901 -0.001351 0.010007 -0.011304 7.28504 0.34054 17.01213 0.003005 -0.006676 0.002159 6.11767 4.75377 16.89517 -0.011661 -0.003747 -0.006462 4.67391 5.25862 17.28906 0.021882 0.003097 -0.000770 8.85588 7.91951 9.17824 -0.003296 0.003867 0.003869 4.73694 9.92926 10.30833 -0.004882 -0.005408 -0.011844 5.80874 6.64823 14.12724 0.000796 -0.002933 -0.010863 1.90088 19.02453 11.16396 -0.001990 -0.009052 0.014430 5.77540 2.55144 18.93395 -0.010662 -0.003803 -0.001839 7.80132 20.65246 9.17824 -0.003296 0.003867 0.003869 -0.79163 17.42446 16.66967 0.006643 0.006611 -0.008833 3.68238 22.66222 10.30833 -0.004882 -0.005408 -0.011844 2.80914 15.68131 15.35082 -0.009201 0.007267 -0.000062 4.75418 19.38118 14.12724 0.000796 -0.002933 -0.010863 2.95544 6.29158 11.16396 -0.001990 -0.009052 0.014430 4.72084 15.28440 18.93395 -0.010662 -0.003803 -0.001839 1.84781 12.69025 19.00173 0.012059 -0.006925 -0.007334 0.26293 4.69150 16.66967 0.006643 0.006611 -0.008833 3.86370 2.94836 15.35082 -0.009201 0.007267 -0.000062 0.79325 25.42320 19.00173 0.012059 -0.006925 -0.007334 1.63094 9.72881 10.33161 -0.008305 -0.003725 -0.002328 7.71524 10.27465 11.23779 0.007237 0.008841 -0.002355 3.07333 5.99678 15.65241 -0.014152 -0.002162 0.002906 4.66198 19.66197 9.60289 -0.004379 0.012076 0.000032 2.85196 3.60441 18.38803 0.008203 -0.009637 0.003226 0.57638 22.46177 10.33161 -0.008305 -0.003725 -0.002328 5.97345 16.16873 15.53104 0.006075 -0.006198 -0.009502 6.66068 23.00760 11.23779 0.007237 0.008841 -0.002355 -0.14561 14.91826 14.52036 -0.005148 -0.003663 -0.002891 2.01877 18.72973 15.65241 -0.014152 -0.002162 0.002906 5.71654 6.92902 9.60289 -0.004379 0.012076 0.000032 1.79740 16.33736 18.38803 0.008203 -0.009637 0.003226 4.58059 12.04883 20.03167 -0.001726 -0.002604 0.001803 7.02801 3.43578 15.53104 0.006075 -0.006198 -0.009502 0.90895 2.18531 14.52036 -0.005148 -0.003663 -0.002891 3.52604 24.78179 20.03167 -0.001726 -0.002604 0.001803 ----------------------------------------------------------------------------------- total drift: -0.021190 -0.075468 -0.014686 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8531740184 eV energy without entropy= -1371.8531740184 energy(sigma->0) = -1371.85317402 d Force = 0.1672154E-02[ 0.151E-02, 0.184E-02] d Energy = 0.1684787E-02-0.126E-04 d Force =-0.2296554E+01[-0.229E+01,-0.231E+01] d Ewald =-0.2296559E+01 0.537E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001685 1 .order -0.001672 -0.001837 -0.001507 (g-gl).g = 0.713E-02 g.g = 0.748E-02 gl.gl = 0.982E-02 g(Force) = 0.748E-02 g(Stress)= 0.000E+00 ortho = 0.646E-03 gamma = 0.72646 trial = 0.23099 opt step = 0.92395 (harmonic = 1.28674) maximal distance =0.01575931 next E = -1371.856606 (d E = -0.00512) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7841635E-02 (-0.4788285E+00) number of electron 1119.9999961 magnetization augmentation part 70.0692476 magnetization free energy = -0.135112314164E+04 energy without entropy= -0.135112314164E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.9782970E-02 (-0.1044193E-01) number of electron 1119.9999961 magnetization augmentation part 70.0682400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9642 0.9642 free energy = -0.135113292461E+04 energy without entropy= -0.135113292461E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2833778E-03 (-0.2252723E-03) number of electron 1119.9999961 magnetization augmentation part 70.0683497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 1.0674 1.7134 free energy = -0.135113264123E+04 energy without entropy= -0.135113264123E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1365629E-04 (-0.1654429E-03) number of electron 1119.9999961 magnetization augmentation part 70.0686628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 2.0492 0.9820 0.9820 free energy = -0.135113265489E+04 energy without entropy= -0.135113265489E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.5440888E-05 (-0.2911902E-04) number of electron 1119.9999961 magnetization augmentation part 70.0685341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 2.4803 1.0725 1.0725 0.8290 free energy = -0.135113264944E+04 energy without entropy= -0.135113264944E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.9904295E-05 (-0.7392544E-05) number of electron 1119.9999961 magnetization augmentation part 70.0685341 magnetization free energy = -0.135113265935E+04 energy without entropy= -0.135113265935E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3323 2 -42.7081 3 -43.3323 4 -42.7511 5 -42.8849 6 -42.9757 7 -42.7227 8 -42.7081 9 -42.5998 10 -42.7511 11 -42.8849 12 -42.9607 13 -42.9757 14 -42.7227 15 -42.5998 16 -42.9607 17 -98.0531 18 -98.7608 19 -98.7141 20 -98.1266 21 -98.0531 22 -98.5080 23 -98.7706 24 -98.7608 25 -98.7141 26 -98.1266 27 -98.8337 28 -98.5080 29 -98.7706 30 -98.5397 31 -98.8337 32 -98.5397 33 -77.6621 34 -77.8741 35 -77.8899 36 -77.1845 37 -78.8411 38 -77.6621 39 -78.0639 40 -78.4398 41 -78.2593 42 -78.4527 43 -77.6617 44 -78.2816 45 -78.3486 46 -77.4528 47 -78.3703 48 -78.0329 49 -77.9550 50 -77.8741 51 -78.2552 52 -78.3492 53 -77.8899 54 -78.1681 55 -78.5297 56 -78.3071 57 -78.2977 58 -77.8036 59 -77.1845 60 -77.8331 61 -78.0791 62 -78.5643 63 -78.5756 64 -78.8226 65 -78.5668 66 -78.4326 67 -78.4193 68 -78.1895 69 -78.8411 70 -78.7884 71 -79.1717 72 -78.5633 73 -78.6629 74 -78.9012 75 -78.1714 76 -78.0639 77 -78.4398 78 -78.1502 79 -78.2593 80 -78.4527 81 -77.6617 82 -78.4303 83 -78.2816 84 -78.3486 85 -77.4528 86 -78.3554 87 -78.3703 88 -78.0329 89 -77.9550 90 -78.4345 91 -78.2552 92 -78.3492 93 -78.1549 94 -78.1681 95 -78.5297 96 -78.2568 97 -78.3071 98 -78.2977 99 -77.8036 100 -78.3230 101 -77.8331 102 -78.0791 103 -77.8700 104 -78.5643 105 -78.8237 106 -78.4082 107 -78.8761 108 -78.5756 109 -78.8226 110 -78.5668 111 -78.7371 112 -78.4326 113 -78.4193 114 -78.1895 115 -79.1781 116 -78.7884 117 -79.1717 118 -79.1460 119 -78.5633 120 -78.6629 121 -78.9012 122 -78.6543 123 -78.1714 124 -78.6382 125 -78.1502 126 -78.4303 127 -78.3554 128 -78.4345 129 -78.1549 130 -78.2568 131 -78.3230 132 -77.8700 133 -78.8237 134 -78.4082 135 -78.8761 136 -78.7371 137 -79.1781 138 -79.1460 139 -78.6543 140 -78.6382 141 -42.6086 142 -42.1288 143 -41.8918 144 -42.2238 145 -41.8392 146 -42.0667 147 -41.3153 148 -41.6053 149 -42.3524 150 -42.3518 151 -41.7224 152 -41.8685 153 -41.8347 154 -42.0333 155 -41.7608 156 -41.3100 157 -42.6086 158 -42.0374 159 -42.4010 160 -42.1288 161 -42.0531 162 -42.4348 163 -41.5940 164 -42.1107 165 -42.8539 166 -42.1097 167 -42.0896 168 -41.8394 169 -41.6449 170 -42.2961 171 -41.8918 172 -42.5942 173 -42.2238 174 -42.2486 175 -41.4420 176 -43.0475 177 -42.0815 178 -40.9357 179 -41.8392 180 -42.0667 181 -41.3153 182 -41.8050 183 -41.6053 184 -42.3524 185 -42.3518 186 -42.2926 187 -41.7224 188 -41.8685 189 -41.8347 190 -42.5240 191 -42.0333 192 -41.7608 193 -41.3100 194 -42.6192 195 -42.0374 196 -42.4010 197 -42.5939 198 -42.0531 199 -42.4348 200 -42.7493 201 -41.5940 202 -42.1107 203 -42.8539 204 -42.1754 205 -42.1097 206 -42.0896 207 -41.8394 208 -41.9408 209 -41.6449 210 -42.1909 211 -42.2961 212 -42.2192 213 -42.5942 214 -42.2486 215 -41.4420 216 -43.0475 217 -42.0815 218 -40.9357 219 -41.8050 220 -42.2926 221 -42.5240 222 -42.6192 223 -42.5939 224 -42.7493 225 -42.1754 226 -41.9408 227 -42.1909 228 -42.2192 229 -39.1795 230 -38.5523 231 -38.7409 232 -38.6789 233 -38.7612 234 -39.1795 235 -39.0073 236 -38.5523 237 -38.7586 238 -38.7409 239 -38.6789 240 -38.7612 241 -38.7744 242 -39.0073 243 -38.7586 244 -38.7744 245 -96.5202 246 -96.3624 247 -96.9497 248 -96.6705 249 -96.7263 250 -96.5202 251 -97.3798 252 -96.3624 253 -97.2270 254 -96.9497 255 -96.6705 256 -96.7263 257 -96.0436 258 -97.3798 259 -97.2270 260 -96.0436 E-fermi : -3.3532 XC(G=0): -4.1988 alpha+bet : -3.4415 Fermi energy: -3.3532428414 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8854 2.00000 2 -31.8854 2.00000 3 -31.7275 2.00000 4 -31.7275 2.00000 5 -31.5072 2.00000 6 -31.5072 2.00000 7 -31.4946 2.00000 8 -31.4946 2.00000 9 -31.4864 2.00000 10 -31.4864 2.00000 11 -31.4686 2.00000 12 -31.4686 2.00000 13 -31.3981 2.00000 14 -31.3981 2.00000 15 -31.2733 2.00000 16 -31.2733 2.00000 17 -27.2233 2.00000 18 -27.2233 2.00000 19 -27.1854 2.00000 20 -27.1854 2.00000 21 -27.1522 2.00000 22 -27.1522 2.00000 23 -27.0582 2.00000 24 -27.0582 2.00000 25 -26.9526 2.00000 26 -26.9526 2.00000 27 -26.8586 2.00000 28 -26.8586 2.00000 29 -26.4973 2.00000 30 -26.4973 2.00000 31 -26.3934 2.00000 32 -26.3934 2.00000 33 -23.8689 2.00000 34 -23.8688 2.00000 35 -23.8161 2.00000 36 -23.8160 2.00000 37 -23.8010 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12.99760 10.61353 0.024622 0.030330 -0.023477 1.64893 11.60632 11.62356 -0.005077 -0.021411 -0.022065 1.32960 11.70050 13.15124 -0.003558 -0.017315 0.016277 6.95656 7.08866 11.23412 0.026552 -0.001368 0.018760 0.79843 18.22033 14.07731 0.012451 0.002711 0.003415 7.13935 0.45092 20.53023 0.009424 0.030516 -0.006623 7.66802 8.36827 11.83487 0.011546 0.033132 0.007623 0.03386 16.91456 13.62100 -0.000920 0.000993 -0.005762 7.62829 1.95124 20.95624 -0.013157 -0.020109 -0.002459 2.60889 7.73925 16.65543 0.000825 0.028867 0.015530 5.01657 17.65557 8.77357 -0.026064 0.041913 0.031302 2.56640 5.48726 19.69692 0.004545 -0.008825 -0.001436 1.72624 8.28138 17.85789 -0.003893 0.005595 -0.009777 6.43593 17.30314 8.25226 -0.046386 -0.009863 0.011873 1.40126 5.31422 20.68674 -0.037801 -0.052284 0.019884 8.63696 0.57876 10.65541 -0.003751 0.008834 -0.004637 7.49479 10.70647 13.35328 0.002862 -0.006598 -0.008824 -0.95908 15.17527 11.24570 -0.034639 0.019796 0.013278 7.08180 0.26465 10.61353 0.024622 0.030330 -0.023477 5.97881 10.89713 13.56675 0.011414 -0.004741 0.005525 -0.12809 14.44727 12.41824 0.005720 0.016506 0.022536 1.03811 8.50162 11.79045 0.011166 0.001785 -0.000712 6.72556 17.00452 13.82302 -0.000447 0.004674 -0.010709 0.61727 1.14536 21.18354 -0.000102 -0.013623 0.001858 1.19366 8.34387 13.33876 -0.011723 -0.022843 -0.022404 6.33190 16.93816 12.30027 -0.006462 -0.014401 0.007384 0.95002 2.55460 20.60344 0.005411 0.009989 -0.007621 2.13284 8.21171 8.96533 0.009064 -0.009199 0.002598 2.67171 7.16783 7.91148 0.014810 0.000710 -0.018251 0.59437 24.33927 11.62356 -0.005077 -0.021411 -0.022065 5.77072 14.26011 13.77392 0.004874 -0.011364 -0.001538 0.27504 24.43346 13.15124 -0.003558 -0.017315 0.016277 6.30710 12.78013 13.73508 -0.028288 0.005882 -0.005491 5.07598 19.18602 18.42409 -0.003328 0.010536 0.015156 -0.07374 21.47388 19.96575 0.000025 0.030445 0.013293 4.84338 20.76345 18.44291 -0.005840 0.009195 -0.006767 0.26116 19.85629 19.89571 0.002865 0.007414 -0.006325 5.90200 19.82162 11.23412 0.026552 -0.001368 0.018760 1.85299 5.48738 14.07731 0.012451 0.002711 0.003415 6.08479 13.18388 20.53023 0.009424 0.030516 -0.006623 0.62235 14.94711 17.75492 -0.015570 -0.033563 -0.022158 6.61346 21.10123 11.83487 0.011546 0.033132 0.007623 1.08841 4.18160 13.62100 -0.000920 0.000993 -0.005762 6.57373 14.68419 20.95624 -0.013157 -0.020109 -0.002459 -0.18526 14.30895 16.53241 0.009875 0.000271 0.025608 1.55433 20.47220 16.65543 0.000825 0.028867 0.015530 6.07113 4.92262 8.77357 -0.026064 0.041913 0.031302 1.51184 18.22021 19.69692 0.004545 -0.008825 -0.001436 4.66482 10.25727 18.07140 -0.022919 -0.038198 -0.027898 0.67168 21.01434 17.85789 -0.003893 0.005595 -0.009777 7.49049 4.57018 8.25226 -0.046386 -0.009863 0.011873 0.34670 18.04717 20.68674 -0.037801 -0.052284 0.019884 6.14073 10.01439 18.51180 -0.031073 0.046453 0.014731 6.44024 23.43942 13.35328 0.002862 -0.006598 -0.008824 0.09547 2.44232 11.24570 -0.034639 0.019796 0.013278 -0.46010 11.59380 15.38741 0.031060 0.002678 -0.010599 4.92425 23.63008 13.56675 0.011414 -0.004741 0.005525 0.92647 1.71432 12.41824 0.005720 0.016506 0.022536 0.69310 12.60915 15.05095 -0.005484 -0.042438 0.007713 -0.01645 21.23457 11.79045 0.011166 0.001785 -0.000712 7.78012 4.27157 13.82302 -0.000447 0.004674 -0.010709 -0.43729 13.87832 21.18354 -0.000102 -0.013623 0.001858 6.59469 14.59198 16.78923 -0.006186 -0.003617 -0.012194 0.13910 21.07682 13.33876 -0.011723 -0.022843 -0.022404 7.38645 4.20520 12.30027 -0.006462 -0.014401 0.007384 -0.10454 15.28756 20.60344 0.005411 0.009989 -0.007621 6.23203 13.07365 17.01020 0.011106 0.016025 0.004437 1.07828 20.94467 8.96533 0.009064 -0.009199 0.002598 5.06318 17.48794 16.89588 -0.005041 -0.005430 -0.007982 1.61715 19.90078 7.91148 0.014810 0.000710 -0.018251 3.61879 17.99185 17.28712 0.043211 0.003799 0.011637 6.82528 1.52715 13.77392 0.004874 -0.011364 -0.001538 7.36166 0.04718 13.73508 -0.028288 0.005882 -0.005491 6.13054 6.45307 18.42409 -0.003328 0.010536 0.015156 0.98081 8.74093 19.96575 0.000025 0.030445 0.013293 5.89794 8.03049 18.44291 -0.005840 0.009195 -0.006767 1.31572 7.12333 19.89571 0.002865 0.007414 -0.006325 1.67690 2.21416 17.75492 -0.015570 -0.033563 -0.022158 0.86929 1.57599 16.53241 0.009875 0.000271 0.025608 3.61026 22.99023 18.07140 -0.022919 -0.038198 -0.027898 5.08617 22.74734 18.51180 -0.031073 0.046453 0.014731 -1.51466 24.32676 15.38741 0.031060 0.002678 -0.010599 -0.36146 25.34211 15.05095 -0.005484 -0.042438 0.007713 7.64925 1.85903 16.78923 -0.006186 -0.003617 -0.012194 7.28659 0.34069 17.01020 0.011106 0.016025 0.004437 6.11773 4.75498 16.89588 -0.005041 -0.005430 -0.007982 4.67335 5.25890 17.28712 0.043211 0.003799 0.011637 8.85601 7.91866 9.17844 -0.004183 0.005332 0.004716 4.73816 9.92992 10.31026 -0.006605 -0.005577 -0.016658 5.80970 6.64735 14.12954 0.003546 -0.000006 -0.011397 1.90019 19.02591 11.16307 -0.003213 -0.010418 0.015625 5.77572 2.55247 18.93398 -0.008609 -0.005848 -0.002562 7.80146 20.65161 9.17844 -0.004183 0.005332 0.004716 -0.79067 17.42436 16.67060 0.005160 0.006512 -0.008680 3.68360 22.66287 10.31026 -0.006605 -0.005577 -0.016658 2.81088 15.68080 15.35225 -0.012144 0.007407 0.000308 4.75514 19.38030 14.12954 0.003546 -0.000006 -0.011397 2.95475 6.29296 11.16307 -0.003213 -0.010418 0.015625 4.72116 15.28543 18.93398 -0.008609 -0.005848 -0.002562 1.84901 12.69069 19.00286 0.011363 -0.007235 -0.011575 0.26389 4.69140 16.67060 0.005160 0.006512 -0.008680 3.86544 2.94785 15.35225 -0.012144 0.007407 0.000308 0.79445 25.42365 19.00286 0.011363 -0.007235 -0.011575 1.63172 9.72915 10.33113 -0.009115 -0.003829 -0.001020 7.71661 10.27487 11.23672 0.005948 0.014022 -0.002693 3.07498 5.99601 15.65153 -0.015440 -0.000449 0.008031 4.66188 19.66124 9.60334 -0.005001 0.016831 0.001593 2.85059 3.60397 18.38657 0.009269 -0.015143 0.002800 0.57716 22.46211 10.33113 -0.009115 -0.003829 -0.001020 5.97447 16.17037 15.53207 0.005594 -0.006771 -0.011743 6.66205 23.00782 11.23672 0.005948 0.014022 -0.002693 -0.14470 14.92041 14.52029 -0.005374 -0.005446 -0.004482 2.02042 18.72897 15.65153 -0.015440 -0.000449 0.008031 5.71644 6.92828 9.60334 -0.005001 0.016831 0.001593 1.79604 16.33692 18.38657 0.009269 -0.015143 0.002800 4.58146 12.04896 20.03368 0.001751 -0.000168 0.003293 7.02903 3.43742 15.53207 0.005594 -0.006771 -0.011743 0.90986 2.18745 14.52029 -0.005374 -0.005446 -0.004482 3.52690 24.78192 20.03368 0.001751 -0.000168 0.003293 ----------------------------------------------------------------------------------- total drift: -0.046113 -0.034620 -0.032260 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8558665325 eV energy without entropy= -1371.8558665325 energy(sigma->0) = -1371.85586653 d Force = 0.2648745E-02[ 0.776E-03, 0.452E-02] d Energy = 0.2692514E-02-0.438E-04 d Force =-0.6775823E+01[-0.669E+01,-0.686E+01] d Ewald =-0.6775884E+01 0.612E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.5179083E-03 (-0.3140455E-01) number of electron 1119.9999962 magnetization augmentation part 70.0681742 magnetization free energy = -0.135113316735E+04 energy without entropy= -0.135113316735E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.6434251E-03 (-0.6674491E-03) number of electron 1119.9999962 magnetization augmentation part 70.0683067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9643 0.9643 free energy = -0.135113381078E+04 energy without entropy= -0.135113381078E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.9650452E-05 (-0.1289717E-04) number of electron 1119.9999962 magnetization augmentation part 70.0681806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 1.0261 1.8443 free energy = -0.135113380113E+04 energy without entropy= -0.135113380113E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9543917E-05 (-0.9869071E-05) number of electron 1119.9999962 magnetization augmentation part 70.0681806 magnetization free energy = -0.135113381067E+04 energy without entropy= -0.135113381067E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3319 2 -42.7080 3 -43.3319 4 -42.7515 5 -42.8855 6 -42.9745 7 -42.7232 8 -42.7080 9 -42.5989 10 -42.7515 11 -42.8855 12 -42.9614 13 -42.9745 14 -42.7232 15 -42.5989 16 -42.9614 17 -98.0532 18 -98.7606 19 -98.7140 20 -98.1269 21 -98.0532 22 -98.5088 23 -98.7704 24 -98.7606 25 -98.7140 26 -98.1269 27 -98.8323 28 -98.5088 29 -98.7704 30 -98.5414 31 -98.8323 32 -98.5414 33 -77.6629 34 -77.8731 35 -77.8867 36 -77.1885 37 -78.8433 38 -77.6629 39 -78.0646 40 -78.4402 41 -78.2576 42 -78.4523 43 -77.6603 44 -78.2849 45 -78.3496 46 -77.4531 47 -78.3683 48 -78.0319 49 -77.9561 50 -77.8731 51 -78.2556 52 -78.3479 53 -77.8867 54 -78.1694 55 -78.5307 56 -78.3062 57 -78.2978 58 -77.8032 59 -77.1885 60 -77.8329 61 -78.0786 62 -78.5643 63 -78.5760 64 -78.8216 65 -78.5659 66 -78.4340 67 -78.4177 68 -78.1906 69 -78.8433 70 -78.7893 71 -79.1711 72 -78.5640 73 -78.6626 74 -78.9007 75 -78.1713 76 -78.0646 77 -78.4402 78 -78.1514 79 -78.2576 80 -78.4523 81 -77.6603 82 -78.4308 83 -78.2849 84 -78.3496 85 -77.4531 86 -78.3520 87 -78.3683 88 -78.0319 89 -77.9561 90 -78.4331 91 -78.2556 92 -78.3479 93 -78.1579 94 -78.1694 95 -78.5307 96 -78.2551 97 -78.3062 98 -78.2978 99 -77.8032 100 -78.3215 101 -77.8329 102 -78.0786 103 -77.8734 104 -78.5643 105 -78.8244 106 -78.4066 107 -78.8768 108 -78.5760 109 -78.8216 110 -78.5659 111 -78.7361 112 -78.4340 113 -78.4177 114 -78.1906 115 -79.1795 116 -78.7893 117 -79.1711 118 -79.1465 119 -78.5640 120 -78.6626 121 -78.9007 122 -78.6534 123 -78.1713 124 -78.6380 125 -78.1513 126 -78.4308 127 -78.3520 128 -78.4331 129 -78.1579 130 -78.2551 131 -78.3215 132 -77.8734 133 -78.8244 134 -78.4066 135 -78.8768 136 -78.7361 137 -79.1795 138 -79.1465 139 -78.6534 140 -78.6380 141 -42.6111 142 -42.1323 143 -41.8901 144 -42.2237 145 -41.8410 146 -42.0661 147 -41.3130 148 -41.6049 149 -42.3515 150 -42.3517 151 -41.7241 152 -41.8648 153 -41.8360 154 -42.0352 155 -41.7605 156 -41.3101 157 -42.6111 158 -42.0380 159 -42.4012 160 -42.1323 161 -42.0542 162 -42.4337 163 -41.5933 164 -42.1110 165 -42.8541 166 -42.1112 167 -42.0894 168 -41.8385 169 -41.6451 170 -42.2954 171 -41.8901 172 -42.5957 173 -42.2237 174 -42.2504 175 -41.4404 176 -43.0468 177 -42.0785 178 -40.9352 179 -41.8410 180 -42.0661 181 -41.3130 182 -41.8036 183 -41.6049 184 -42.3515 185 -42.3517 186 -42.2918 187 -41.7241 188 -41.8648 189 -41.8360 190 -42.5275 191 -42.0352 192 -41.7605 193 -41.3101 194 -42.6214 195 -42.0380 196 -42.4012 197 -42.5948 198 -42.0542 199 -42.4337 200 -42.7508 201 -41.5933 202 -42.1110 203 -42.8541 204 -42.1735 205 -42.1112 206 -42.0894 207 -41.8385 208 -41.9404 209 -41.6451 210 -42.1900 211 -42.2954 212 -42.2211 213 -42.5957 214 -42.2504 215 -41.4404 216 -43.0468 217 -42.0785 218 -40.9352 219 -41.8036 220 -42.2918 221 -42.5275 222 -42.6214 223 -42.5948 224 -42.7508 225 -42.1735 226 -41.9404 227 -42.1900 228 -42.2211 229 -39.1792 230 -38.5529 231 -38.7409 232 -38.6787 233 -38.7615 234 -39.1792 235 -39.0065 236 -38.5529 237 -38.7593 238 -38.7409 239 -38.6787 240 -38.7615 241 -38.7750 242 -39.0065 243 -38.7593 244 -38.7750 245 -96.5204 246 -96.3636 247 -96.9506 248 -96.6701 249 -96.7272 250 -96.5204 251 -97.3803 252 -96.3636 253 -97.2265 254 -96.9506 255 -96.6701 256 -96.7272 257 -96.0424 258 -97.3803 259 -97.2265 260 -96.0424 E-fermi : -3.3536 XC(G=0): -4.1987 alpha+bet : -3.4415 Fermi energy: -3.3536102813 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8850 2.00000 2 -31.8850 2.00000 3 -31.7266 2.00000 4 -31.7266 2.00000 5 -31.5077 2.00000 6 -31.5077 2.00000 7 -31.4952 2.00000 8 -31.4952 2.00000 9 -31.4868 2.00000 10 -31.4868 2.00000 11 -31.4686 2.00000 12 -31.4686 2.00000 13 -31.3979 2.00000 14 -31.3979 2.00000 15 -31.2739 2.00000 16 -31.2739 2.00000 17 -27.2220 2.00000 18 -27.2220 2.00000 19 -27.1854 2.00000 20 -27.1854 2.00000 21 -27.1515 2.00000 22 -27.1515 2.00000 23 -27.0576 2.00000 24 -27.0576 2.00000 25 -26.9537 2.00000 26 -26.9537 2.00000 27 -26.8587 2.00000 28 -26.8587 2.00000 29 -26.4966 2.00000 30 -26.4965 2.00000 31 -26.3934 2.00000 32 -26.3934 2.00000 33 -23.8695 2.00000 34 -23.8694 2.00000 35 -23.8169 2.00000 36 -23.8168 2.00000 37 -23.8009 2.00000 38 -23.8008 2.00000 39 -23.6707 2.00000 40 -23.6707 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11.70084 13.15151 -0.002421 -0.017121 0.014326 6.95616 7.08863 11.23448 0.022734 -0.002454 0.013689 0.79845 18.22107 14.07727 0.011778 0.000538 0.003035 7.13938 0.45089 20.53013 0.011193 0.029934 -0.007125 7.66787 8.36841 11.83489 0.010525 0.028484 0.007246 0.03393 16.91505 13.62104 -0.000020 0.000901 -0.004849 7.62831 1.95091 20.95628 -0.011478 -0.019401 -0.002506 2.60930 7.73895 16.65478 0.001040 0.028377 0.015770 5.01656 17.65573 8.77370 -0.020570 0.034198 0.028325 2.56638 5.48650 19.69659 0.004877 -0.009519 -0.002692 1.72791 8.28117 17.85813 -0.006163 0.005545 -0.008508 6.43590 17.30294 8.25249 -0.040812 -0.007498 0.010629 1.40162 5.31380 20.68707 -0.035784 -0.050076 0.017952 8.63571 0.57750 10.65519 0.002254 0.008966 -0.003401 7.49490 10.70672 13.35274 0.004098 -0.006523 -0.008412 -0.95920 15.17480 11.24536 -0.036106 0.020418 0.012631 7.08076 0.26460 10.61328 0.017915 0.026450 -0.020943 5.97918 10.89773 13.56671 0.010727 -0.004730 0.006301 -0.12815 14.44723 12.41796 0.005792 0.016299 0.019467 1.03748 8.50227 11.79035 0.011756 -0.000179 0.001162 6.72549 17.00473 13.82307 -0.000222 0.004167 -0.009406 0.61726 1.14442 21.18316 -0.000272 -0.010752 0.003543 1.19336 8.34428 13.33861 -0.009985 -0.020165 -0.017379 6.33161 16.93848 12.30041 -0.006259 -0.014373 0.007249 0.94974 2.55444 20.60359 0.004354 0.008806 -0.004796 2.13254 8.21195 8.96497 0.009534 -0.008886 0.003063 2.67100 7.16782 7.91108 0.012981 0.000992 -0.015850 0.59419 24.33912 11.62374 -0.004457 -0.018329 -0.017159 5.77015 14.26059 13.77382 0.005201 -0.010586 -0.001276 0.27437 24.43380 13.15151 -0.002421 -0.017121 0.014326 6.30743 12.78104 13.73469 -0.027651 0.004589 -0.004449 5.07577 19.18627 18.42397 -0.002287 0.010114 0.015187 -0.07368 21.47349 19.96685 -0.000245 0.027404 0.011606 4.84427 20.76383 18.44233 -0.004163 0.008879 -0.005841 0.26133 19.85578 19.89576 0.003152 0.009843 -0.006934 5.90160 19.82158 11.23448 0.022734 -0.002454 0.013689 1.85301 5.48811 14.07727 0.011778 0.000538 0.003035 6.08482 13.18384 20.53013 0.011193 0.029934 -0.007125 0.62221 14.94688 17.75440 -0.017428 -0.036731 -0.021045 6.61331 21.10137 11.83489 0.010525 0.028484 0.007246 1.08849 4.18209 13.62104 -0.000020 0.000901 -0.004849 6.57375 14.68386 20.95628 -0.011478 -0.019401 -0.002506 -0.18560 14.30874 16.53222 0.009370 -0.000821 0.027000 1.55474 20.47191 16.65478 0.001040 0.028377 0.015770 6.07112 4.92277 8.77370 -0.020570 0.034198 0.028325 1.51182 18.21945 19.69659 0.004877 -0.009519 -0.002692 4.66117 10.25448 18.06597 -0.022520 -0.039185 -0.026535 0.67335 21.01412 17.85813 -0.006163 0.005545 -0.008508 7.49046 4.56998 8.25249 -0.040812 -0.007498 0.010629 0.34706 18.04676 20.68707 -0.035784 -0.050076 0.017952 6.13640 10.01759 18.51268 -0.036200 0.047123 0.013606 6.44034 23.43967 13.35274 0.004098 -0.006523 -0.008412 0.09536 2.44185 11.24536 -0.036106 0.020418 0.012631 -0.45941 11.59442 15.38851 0.026819 0.001799 -0.009265 4.92462 23.63068 13.56671 0.010727 -0.004730 0.006301 0.92641 1.71428 12.41796 0.005792 0.016299 0.019467 0.69396 12.60921 15.05141 -0.004820 -0.039971 0.008072 -0.01708 21.23522 11.79035 0.011756 -0.000179 0.001162 7.78005 4.27178 13.82307 -0.000222 0.004167 -0.009406 -0.43729 13.87738 21.18316 -0.000272 -0.010752 0.003543 6.59511 14.59257 16.78923 -0.006977 -0.008661 -0.010657 0.13880 21.07723 13.33861 -0.009985 -0.020165 -0.017379 7.38617 4.20553 12.30041 -0.006259 -0.014373 0.007249 -0.10482 15.28739 20.60359 0.004354 0.008806 -0.004796 6.23247 13.07376 17.00973 0.010315 0.016549 0.002537 1.07798 20.94491 8.96497 0.009534 -0.008886 0.003063 5.06317 17.48822 16.89603 -0.005592 -0.004340 -0.004859 1.61644 19.90078 7.91108 0.012981 0.000992 -0.015850 3.61883 17.99194 17.28668 0.035908 0.005605 0.010332 6.82471 1.52764 13.77382 0.005201 -0.010586 -0.001276 7.36199 0.04809 13.73469 -0.027651 0.004589 -0.004449 6.13033 6.45331 18.42397 -0.002287 0.010114 0.015187 0.98088 8.74054 19.96685 -0.000245 0.027404 0.011606 5.89883 8.03088 18.44233 -0.004163 0.008879 -0.005841 1.31589 7.12282 19.89576 0.003152 0.009843 -0.006934 1.67677 2.21393 17.75440 -0.017428 -0.036731 -0.021045 0.86895 1.57579 16.53222 0.009370 -0.000821 0.027000 3.60661 22.98743 18.06597 -0.022520 -0.039185 -0.026535 5.08184 22.75055 18.51268 -0.036200 0.047123 0.013606 -1.51397 24.32738 15.38851 0.026819 0.001799 -0.009265 -0.36060 25.34217 15.05141 -0.004820 -0.039971 0.008072 7.64967 1.85962 16.78923 -0.006977 -0.008661 -0.010657 7.28703 0.34080 17.00973 0.010315 0.016549 0.002537 6.11773 4.75527 16.89603 -0.005592 -0.004340 -0.004859 4.67339 5.25898 17.28668 0.035908 0.005605 0.010332 8.85603 7.91846 9.17851 -0.004409 0.004761 0.004670 4.73844 9.93006 10.31068 -0.006905 -0.006253 -0.016917 5.80996 6.64713 14.13008 0.003980 0.000389 -0.011605 1.90000 19.02622 11.16291 -0.003794 -0.010309 0.015316 5.77577 2.55271 18.93397 -0.008243 -0.006237 -0.002727 7.80147 20.65142 9.17851 -0.004409 0.004761 0.004670 -0.79041 17.42436 16.67080 0.005262 0.005954 -0.009027 3.68389 22.66301 10.31068 -0.006905 -0.006253 -0.016917 2.81128 15.68071 15.35262 -0.013072 0.006452 -0.000129 4.75540 19.38008 14.13008 0.003980 0.000389 -0.011605 2.95456 6.29326 11.16291 -0.003794 -0.010309 0.015316 4.72121 15.28566 18.93397 -0.008243 -0.006237 -0.002727 1.84936 12.69078 19.00310 0.011237 -0.007397 -0.011409 0.26415 4.69141 16.67080 0.005262 0.005954 -0.009027 3.86584 2.94775 15.35262 -0.013072 0.006452 -0.000129 0.79481 25.42373 19.00310 0.011237 -0.007397 -0.011409 1.63188 9.72922 10.33100 -0.009585 -0.003485 -0.000275 7.71698 10.27498 11.23643 0.005492 0.014360 -0.002098 3.07533 5.99581 15.65134 -0.016369 0.000379 0.009273 4.66183 19.66112 9.60346 -0.005240 0.017112 0.000796 2.85029 3.60379 18.38621 0.010337 -0.014856 0.003905 0.57732 22.46218 10.33100 -0.009585 -0.003485 -0.000275 5.97475 16.17076 15.53229 0.004585 -0.006865 -0.012015 6.66243 23.00793 11.23643 0.005492 0.014360 -0.002098 -0.14449 14.92093 14.52025 -0.005332 -0.006715 -0.005485 2.02077 18.72877 15.65134 -0.016369 0.000379 0.009273 5.71639 6.92817 9.60346 -0.005240 0.017112 0.000796 1.79573 16.33675 18.38621 0.010337 -0.014856 0.003905 4.58169 12.04900 20.03420 0.002326 -0.000085 0.002969 7.02931 3.43781 15.53229 0.004585 -0.006865 -0.012015 0.91007 2.18798 14.52025 -0.005332 -0.006715 -0.005485 3.52713 24.78195 20.03420 0.002326 -0.000085 0.002969 ----------------------------------------------------------------------------------- total drift: -0.071999 -0.021907 -0.043236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8573897592 eV energy without entropy= -1371.8573897592 energy(sigma->0) = -1371.85738976 d Force = 0.1423342E-02[ 0.131E-02, 0.153E-02] d Energy = 0.1523227E-02-0.999E-04 d Force =-0.9371263E+00[-0.931E+00,-0.943E+00] d Ewald =-0.9371266E+00 0.286E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001523 1 .order -0.001423 -0.001534 -0.001313 (g-gl).g = 0.152E-01 g.g = 0.154E-01 gl.gl = 0.748E-02 g(Force) = 0.154E-01 g(Stress)= 0.000E+00 ortho = 0.112E-02 gamma = 2.03607 trial = 0.08675 opt step = 0.34699 (harmonic = 0.60063) maximal distance =0.01282809 next E = -1371.861178 (d E = -0.00531) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2812490E-02 (-0.2819670E+00) number of electron 1119.9999967 magnetization augmentation part 70.0670534 magnetization free energy = -0.135113098864E+04 energy without entropy= -0.135113098864E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5700627E-02 (-0.5994735E-02) number of electron 1119.9999967 magnetization augmentation part 70.0676325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9546 0.9546 free energy = -0.135113668926E+04 energy without entropy= -0.135113668926E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1366187E-03 (-0.1228644E-03) number of electron 1119.9999967 magnetization augmentation part 70.0670127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 1.0319 1.7832 free energy = -0.135113655265E+04 energy without entropy= -0.135113655265E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2877942E-04 (-0.9867895E-04) number of electron 1119.9999967 magnetization augmentation part 70.0665583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 2.1184 0.9562 0.9562 free energy = -0.135113658143E+04 energy without entropy= -0.135113658143E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.3079767E-06 (-0.1685490E-04) number of electron 1119.9999967 magnetization augmentation part 70.0666836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 2.4747 1.0611 1.0611 0.8397 free energy = -0.135113658112E+04 energy without entropy= -0.135113658112E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.6358372E-05 (-0.4806587E-05) number of electron 1119.9999967 magnetization augmentation part 70.0666836 magnetization free energy = -0.135113658748E+04 energy without entropy= -0.135113658748E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3296 2 -42.7076 3 -43.3296 4 -42.7517 5 -42.8854 6 -42.9735 7 -42.7221 8 -42.7076 9 -42.5970 10 -42.7517 11 -42.8854 12 -42.9633 13 -42.9735 14 -42.7221 15 -42.5970 16 -42.9633 17 -98.0526 18 -98.7605 19 -98.7128 20 -98.1276 21 -98.0526 22 -98.5094 23 -98.7688 24 -98.7605 25 -98.7128 26 -98.1276 27 -98.8286 28 -98.5094 29 -98.7688 30 -98.5455 31 -98.8286 32 -98.5455 33 -77.6612 34 -77.8688 35 -77.8823 36 -77.1974 37 -78.8469 38 -77.6612 39 -78.0703 40 -78.4387 41 -78.2556 42 -78.4529 43 -77.6597 44 -78.2848 45 -78.3511 46 -77.4545 47 -78.3711 48 -78.0261 49 -77.9602 50 -77.8688 51 -78.2569 52 -78.3441 53 -77.8823 54 -78.1649 55 -78.5252 56 -78.3054 57 -78.2950 58 -77.8003 59 -77.1974 60 -77.8318 61 -78.0830 62 -78.5611 63 -78.5758 64 -78.8195 65 -78.5663 66 -78.4408 67 -78.4108 68 -78.1925 69 -78.8469 70 -78.7912 71 -79.1699 72 -78.5632 73 -78.6623 74 -78.8998 75 -78.1715 76 -78.0703 77 -78.4387 78 -78.1570 79 -78.2556 80 -78.4529 81 -77.6597 82 -78.4281 83 -78.2848 84 -78.3511 85 -77.4545 86 -78.3469 87 -78.3711 88 -78.0261 89 -77.9602 90 -78.4270 91 -78.2569 92 -78.3441 93 -78.1584 94 -78.1649 95 -78.5252 96 -78.2600 97 -78.3054 98 -78.2950 99 -77.8003 100 -78.3184 101 -77.8318 102 -78.0830 103 -77.8793 104 -78.5611 105 -78.8267 106 -78.4018 107 -78.8758 108 -78.5758 109 -78.8195 110 -78.5663 111 -78.7352 112 -78.4408 113 -78.4108 114 -78.1925 115 -79.1901 116 -78.7912 117 -79.1699 118 -79.1454 119 -78.5632 120 -78.6623 121 -78.8998 122 -78.6484 123 -78.1715 124 -78.6398 125 -78.1570 126 -78.4281 127 -78.3469 128 -78.4270 129 -78.1584 130 -78.2600 131 -78.3184 132 -77.8793 133 -78.8267 134 -78.4018 135 -78.8758 136 -78.7352 137 -79.1901 138 -79.1454 139 -78.6484 140 -78.6398 141 -42.6179 142 -42.1394 143 -41.8830 144 -42.2202 145 -41.8462 146 -42.0639 147 -41.3074 148 -41.6026 149 -42.3497 150 -42.3535 151 -41.7277 152 -41.8512 153 -41.8380 154 -42.0421 155 -41.7582 156 -41.3098 157 -42.6179 158 -42.0381 159 -42.4007 160 -42.1394 161 -42.0568 162 -42.4300 163 -41.5903 164 -42.1121 165 -42.8546 166 -42.1150 167 -42.0887 168 -41.8366 169 -41.6452 170 -42.2933 171 -41.8830 172 -42.5978 173 -42.2202 174 -42.2549 175 -41.4383 176 -43.0447 177 -42.0715 178 -40.9338 179 -41.8462 180 -42.0639 181 -41.3074 182 -41.8005 183 -41.6026 184 -42.3498 185 -42.3535 186 -42.2891 187 -41.7277 188 -41.8512 189 -41.8380 190 -42.5362 191 -42.0421 192 -41.7582 193 -41.3098 194 -42.6296 195 -42.0381 196 -42.4007 197 -42.5967 198 -42.0568 199 -42.4300 200 -42.7531 201 -41.5903 202 -42.1121 203 -42.8546 204 -42.1675 205 -42.1150 206 -42.0887 207 -41.8366 208 -41.9394 209 -41.6452 210 -42.1889 211 -42.2933 212 -42.2278 213 -42.5978 214 -42.2549 215 -41.4383 216 -43.0447 217 -42.0715 218 -40.9338 219 -41.8005 220 -42.2891 221 -42.5362 222 -42.6296 223 -42.5967 224 -42.7531 225 -42.1675 226 -41.9394 227 -42.1889 228 -42.2278 229 -39.1773 230 -38.5542 231 -38.7416 232 -38.6782 233 -38.7637 234 -39.1773 235 -39.0048 236 -38.5542 237 -38.7607 238 -38.7416 239 -38.6782 240 -38.7637 241 -38.7767 242 -39.0048 243 -38.7607 244 -38.7767 245 -96.5203 246 -96.3667 247 -96.9530 248 -96.6684 249 -96.7300 250 -96.5203 251 -97.3818 252 -96.3667 253 -97.2244 254 -96.9530 255 -96.6684 256 -96.7300 257 -96.0395 258 -97.3818 259 -97.2244 260 -96.0395 E-fermi : -3.3540 XC(G=0): -4.1978 alpha+bet : -3.4415 Fermi energy: -3.3540285876 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8832 2.00000 2 -31.8832 2.00000 3 -31.7251 2.00000 4 -31.7251 2.00000 5 -31.5093 2.00000 6 -31.5093 2.00000 7 -31.4967 2.00000 8 -31.4967 2.00000 9 -31.4888 2.00000 10 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18.82528 0.012455 0.005064 -0.015628 0.73707 7.92103 19.51118 0.027608 -0.024018 -0.010788 1.06875 1.44539 17.49302 0.032911 0.062707 -0.006177 4.41728 22.48724 17.82950 -0.017949 0.003897 -0.001772 -0.59459 24.39125 15.03738 -0.013398 0.017967 0.013587 7.76771 1.10614 17.41749 0.003407 0.005881 0.010300 5.58290 5.13258 17.63993 -0.000409 -0.007092 -0.007130 7.57741 13.30670 10.65454 0.019747 0.009621 0.000893 6.02306 12.99741 10.61253 -0.002715 0.015080 -0.013355 1.64822 11.60570 11.62430 -0.003201 -0.008988 -0.002508 1.32691 11.70186 13.15231 0.000217 -0.016022 0.009382 6.95496 7.08853 11.23557 0.010540 -0.005649 -0.001791 0.79852 18.22328 14.07715 0.009408 -0.005776 0.001670 7.13946 0.45078 20.52980 0.016346 0.027921 -0.008972 7.66740 8.36883 11.83495 0.006952 0.015178 0.005941 0.03415 16.91653 13.62113 0.002279 0.000455 -0.002110 7.62836 1.94992 20.95639 -0.006131 -0.017967 -0.003195 2.61052 7.73806 16.65284 0.002534 0.026691 0.016338 5.01654 17.65618 8.77408 -0.004758 0.011435 0.019667 2.56634 5.48423 19.69561 0.005776 -0.011543 -0.006123 1.73293 8.28053 17.85885 -0.011857 0.005395 -0.005230 6.43582 17.30235 8.25317 -0.024019 -0.000386 0.006852 1.40270 5.31256 20.68803 -0.028804 -0.043602 0.012531 8.63196 0.57374 10.65454 0.019747 0.009621 0.000893 7.49523 10.70748 13.35110 0.007479 -0.005610 -0.006889 -0.95953 15.17340 11.24432 -0.040954 0.021515 0.009983 7.07762 0.26446 10.61253 -0.002715 0.015080 -0.013355 5.98028 10.89953 13.56658 0.009172 -0.003753 0.008342 -0.12831 14.44711 12.41714 0.005629 0.015147 0.008932 1.03560 8.50421 11.79006 0.012898 -0.005791 0.006691 6.72528 17.00536 13.82320 -0.000197 0.003080 -0.006110 0.61725 1.14159 21.18203 -0.000934 -0.002577 0.008701 1.19244 8.34550 13.33815 -0.004836 -0.011206 -0.002132 6.33074 16.93946 12.30083 -0.006743 -0.014275 0.006604 0.94888 2.55395 20.60403 0.000911 0.004984 0.003564 2.13163 8.21267 8.96389 0.010339 -0.007923 0.004123 2.66887 7.16780 7.90991 0.006998 0.002110 -0.009338 0.59366 24.33866 11.62430 -0.003201 -0.008988 -0.002508 5.76845 14.26204 13.77350 0.005515 -0.008198 -0.001388 0.27235 24.43482 13.15231 0.000217 -0.016022 0.009382 6.30841 12.78377 13.73350 -0.026385 0.001682 -0.002321 5.07514 19.18700 18.42360 0.000063 0.008989 0.014693 -0.07349 21.47233 19.97015 -0.000416 0.019307 0.007245 4.84693 20.76499 18.44058 0.000475 0.008261 -0.003886 0.26184 19.85425 19.89592 0.004330 0.016969 -0.008632 5.90040 19.82149 11.23557 0.010540 -0.005649 -0.001791 1.85308 5.49032 14.07715 0.009408 -0.005776 0.001670 6.08490 13.18373 20.52980 0.016346 0.027921 -0.008972 0.62182 14.94620 17.75281 -0.023839 -0.046922 -0.018646 6.61284 21.10179 11.83495 0.006952 0.015178 0.005941 1.08871 4.18357 13.62113 0.002279 0.000455 -0.002110 6.57381 14.68287 20.95639 -0.006131 -0.017967 -0.003195 -0.18663 14.30814 16.53165 0.007596 -0.004406 0.030896 1.55596 20.47101 16.65284 0.002534 0.026691 0.016338 6.07110 4.92323 8.77408 -0.004758 0.011435 0.019667 1.51178 18.21719 19.69561 0.005776 -0.011543 -0.006123 4.65023 10.24610 18.04971 -0.013852 -0.046378 -0.026771 0.67837 21.01349 17.85885 -0.011857 0.005395 -0.005230 7.49038 4.56939 8.25317 -0.024019 -0.000386 0.006852 0.34814 18.04552 20.68803 -0.028804 -0.043602 0.012531 6.12343 10.02722 18.51532 -0.058434 0.047542 0.003924 6.44067 23.44044 13.35110 0.007479 -0.005610 -0.006889 0.09503 2.44044 11.24432 -0.040954 0.021515 0.009983 -0.45734 11.59628 15.39179 0.013894 -0.000172 -0.005047 4.92573 23.63248 13.56658 0.009172 -0.003753 0.008342 0.92625 1.71415 12.41714 0.005629 0.015147 0.008932 0.69653 12.60940 15.05279 -0.002515 -0.032244 0.009028 -0.01896 21.23716 11.79006 0.012898 -0.005791 0.006691 7.77984 4.27240 13.82320 -0.000197 0.003080 -0.006110 -0.43731 13.87454 21.18203 -0.000934 -0.002577 0.008701 6.59639 14.59434 16.78925 -0.009345 -0.023662 -0.006591 0.13789 21.07845 13.33815 -0.004836 -0.011206 -0.002132 7.38530 4.20650 12.30083 -0.006743 -0.014275 0.006604 -0.10568 15.28690 20.60403 0.000911 0.004984 0.003564 6.23379 13.07408 17.00831 0.008305 0.018568 -0.003464 1.07707 20.94563 8.96389 0.010339 -0.007923 0.004123 5.06316 17.48908 16.89647 -0.007775 -0.001034 0.004242 1.61431 19.90076 7.90991 0.006998 0.002110 -0.009338 3.61895 17.99220 17.28534 0.013821 0.011352 0.006385 6.82301 1.52908 13.77350 0.005515 -0.008198 -0.001388 7.36297 0.05081 13.73350 -0.026385 0.001682 -0.002321 6.12969 6.45404 18.42360 0.000063 0.008989 0.014693 0.98107 8.73937 19.97015 -0.000416 0.019307 0.007245 5.90149 8.03204 18.44058 0.000475 0.008261 -0.003886 1.31639 7.12129 19.89592 0.004330 0.016969 -0.008632 1.67638 2.21324 17.75281 -0.023839 -0.046922 -0.018646 0.86793 1.57518 16.53165 0.007596 -0.004406 0.030896 3.59567 22.97905 18.04971 -0.013852 -0.046378 -0.026771 5.06887 22.76017 18.51532 -0.058434 0.047542 0.003924 -1.51190 24.32924 15.39179 0.013894 -0.000172 -0.005047 -0.35803 25.34235 15.05279 -0.002515 -0.032244 0.009028 7.65095 1.86138 16.78925 -0.009345 -0.023662 -0.006591 7.28835 0.34112 17.00831 0.008305 0.018568 -0.003464 6.11772 4.75612 16.89647 -0.007775 -0.001034 0.004242 4.67351 5.25924 17.28534 0.013821 0.011352 0.006385 8.85608 7.91788 9.17873 -0.005631 0.004800 0.004201 4.73930 9.93049 10.31194 -0.008503 -0.007069 -0.017200 5.81074 6.64646 14.13170 0.005107 0.000468 -0.012729 1.89943 19.02714 11.16242 -0.004604 -0.009907 0.015497 5.77591 2.55342 18.93396 -0.007729 -0.007498 -0.003289 7.80152 20.65083 9.17873 -0.005631 0.004800 0.004201 -0.78961 17.42437 16.67141 0.004395 0.005313 -0.010739 3.68474 22.66345 10.31194 -0.008503 -0.007069 -0.017200 2.81246 15.68041 15.35372 -0.014665 0.005748 -0.002805 4.75618 19.37941 14.13170 0.005107 0.000468 -0.012729 2.95398 6.29419 11.16242 -0.004604 -0.009907 0.015497 4.72135 15.28638 18.93396 -0.007729 -0.007498 -0.003289 1.85043 12.69103 19.00381 0.009291 -0.007920 -0.012109 0.26495 4.69142 16.67141 0.004395 0.005313 -0.010739 3.86702 2.94746 15.35372 -0.014665 0.005748 -0.002805 0.79587 25.42398 19.00381 0.009291 -0.007920 -0.012109 1.63236 9.72944 10.33063 -0.009271 -0.001233 -0.000380 7.71811 10.27532 11.23557 0.004359 0.015010 -0.000687 3.07640 5.99522 15.65077 -0.017271 0.002584 0.011470 4.66169 19.66078 9.60382 -0.007041 0.017274 -0.000953 2.84936 3.60327 18.38513 0.012925 -0.016809 0.003599 0.57781 22.46239 10.33063 -0.009271 -0.001233 -0.000380 5.97560 16.17193 15.53293 0.001878 -0.005697 -0.010931 6.66355 23.00827 11.23557 0.004359 0.015010 -0.000687 -0.14387 14.92250 14.52014 -0.004595 -0.006617 -0.007751 2.02184 18.72818 15.65077 -0.017271 0.002584 0.011470 5.71624 6.92782 9.60382 -0.007041 0.017274 -0.000953 1.79480 16.33622 18.38513 0.012925 -0.016809 0.003599 4.58237 12.04910 20.03578 0.005764 0.001122 0.003958 7.03016 3.43897 15.53293 0.001878 -0.005697 -0.010931 0.91069 2.18955 14.52014 -0.004595 -0.006617 -0.007751 3.52781 24.78205 20.03578 0.005764 0.001122 0.003958 ----------------------------------------------------------------------------------- total drift: -0.058234 -0.009006 -0.047735 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8611781908 eV energy without entropy= -1371.8611781908 energy(sigma->0) = -1371.86117819 d Force = 0.3518147E-02[ 0.310E-02, 0.394E-02] d Energy = 0.3788432E-02-0.270E-03 d Force =-0.2739950E+01[-0.269E+01,-0.279E+01] d Ewald =-0.2739951E+01 0.115E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2017164E-01 (-0.1127452E+01) number of electron 1119.9999978 magnetization augmentation part 70.0641025 magnetization free energy = -0.135111640947E+04 energy without entropy= -0.135111640947E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2287279E-01 (-0.2393600E-01) number of electron 1119.9999978 magnetization augmentation part 70.0657366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 0.9524 free energy = -0.135113928226E+04 energy without entropy= -0.135113928226E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5591218E-03 (-0.4869410E-03) number of electron 1119.9999978 magnetization augmentation part 70.0639142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 1.0359 1.7817 free energy = -0.135113872314E+04 energy without entropy= -0.135113872314E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.6088894E-04 (-0.3748319E-03) number of electron 1119.9999978 magnetization augmentation part 70.0627461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 2.1267 0.9583 0.9583 free energy = -0.135113878403E+04 energy without entropy= -0.135113878403E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.6522605E-06 (-0.6494980E-04) number of electron 1119.9999978 magnetization augmentation part 70.0630741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 2.4678 1.0651 1.0651 0.8404 free energy = -0.135113878468E+04 energy without entropy= -0.135113878468E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1987716E-04 (-0.1877784E-04) number of electron 1119.9999978 magnetization augmentation part 70.0632101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 2.4936 1.1346 1.1346 0.9706 0.9706 free energy = -0.135113880456E+04 energy without entropy= -0.135113880456E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1507433E-05 (-0.1174575E-05) number of electron 1119.9999978 magnetization augmentation part 70.0632101 magnetization free energy = -0.135113880607E+04 energy without entropy= -0.135113880607E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3249 2 -42.7067 3 -43.3249 4 -42.7520 5 -42.8848 6 -42.9723 7 -42.7197 8 -42.7067 9 -42.5935 10 -42.7520 11 -42.8848 12 -42.9665 13 -42.9723 14 -42.7197 15 -42.5935 16 -42.9665 17 -98.0512 18 -98.7607 19 -98.7100 20 -98.1295 21 -98.0512 22 -98.5105 23 -98.7654 24 -98.7607 25 -98.7100 26 -98.1295 27 -98.8215 28 -98.5105 29 -98.7654 30 -98.5533 31 -98.8215 32 -98.5533 33 -77.6593 34 -77.8597 35 -77.8698 36 -77.2172 37 -78.8544 38 -77.6593 39 -78.0794 40 -78.4363 41 -78.2501 42 -78.4524 43 -77.6568 44 -78.2904 45 -78.3539 46 -77.4583 47 -78.3731 48 -78.0152 49 -77.9691 50 -77.8597 51 -78.2584 52 -78.3353 53 -77.8698 54 -78.1591 55 -78.5175 56 -78.3033 57 -78.2902 58 -77.7962 59 -77.2172 60 -77.8289 61 -78.0888 62 -78.5548 63 -78.5759 64 -78.8147 65 -78.5665 66 -78.4529 67 -78.3967 68 -78.1969 69 -78.8544 70 -78.7947 71 -79.1660 72 -78.5626 73 -78.6612 74 -78.8980 75 -78.1715 76 -78.0794 77 -78.4363 78 -78.1667 79 -78.2501 80 -78.4524 81 -77.6568 82 -78.4250 83 -78.2904 84 -78.3539 85 -77.4583 86 -78.3343 87 -78.3731 88 -78.0152 89 -77.9691 90 -78.4172 91 -78.2584 92 -78.3353 93 -78.1629 94 -78.1591 95 -78.5175 96 -78.2636 97 -78.3033 98 -78.2902 99 -77.7962 100 -78.3123 101 -77.8289 102 -78.0888 103 -77.8930 104 -78.5548 105 -78.8300 106 -78.3933 107 -78.8756 108 -78.5759 109 -78.8147 110 -78.5665 111 -78.7324 112 -78.4529 113 -78.3967 114 -78.1969 115 -79.2020 116 -78.7947 117 -79.1660 118 -79.1438 119 -78.5626 120 -78.6612 121 -78.8980 122 -78.6400 123 -78.1715 124 -78.6430 125 -78.1667 126 -78.4250 127 -78.3343 128 -78.4172 129 -78.1629 130 -78.2636 131 -78.3123 132 -77.8930 133 -78.8300 134 -78.3933 135 -78.8756 136 -78.7324 137 -79.2020 138 -79.1438 139 -78.6400 140 -78.6430 141 -42.6299 142 -42.1541 143 -41.8683 144 -42.2130 145 -41.8569 146 -42.0597 147 -41.2969 148 -41.5979 149 -42.3457 150 -42.3573 151 -41.7352 152 -41.8237 153 -41.8424 154 -42.0549 155 -41.7535 156 -41.3089 157 -42.6299 158 -42.0382 159 -42.3991 160 -42.1541 161 -42.0615 162 -42.4219 163 -41.5844 164 -42.1141 165 -42.8554 166 -42.1229 167 -42.0870 168 -41.8328 169 -41.6455 170 -42.2887 171 -41.8683 172 -42.6016 173 -42.2130 174 -42.2629 175 -41.4345 176 -43.0404 177 -42.0569 178 -40.9311 179 -41.8569 180 -42.0597 181 -41.2969 182 -41.7939 183 -41.5979 184 -42.3457 185 -42.3573 186 -42.2837 187 -41.7352 188 -41.8237 189 -41.8424 190 -42.5377 191 -42.0549 192 -41.7535 193 -41.3089 194 -42.6309 195 -42.0382 196 -42.3991 197 -42.6000 198 -42.0615 199 -42.4219 200 -42.7577 201 -41.5844 202 -42.1141 203 -42.8554 204 -42.1557 205 -42.1229 206 -42.0870 207 -41.8328 208 -41.9374 209 -41.6455 210 -42.1866 211 -42.2887 212 -42.2418 213 -42.6016 214 -42.2629 215 -41.4345 216 -43.0404 217 -42.0569 218 -40.9311 219 -41.7939 220 -42.2837 221 -42.5377 222 -42.6309 223 -42.6000 224 -42.7577 225 -42.1557 226 -41.9374 227 -42.1866 228 -42.2418 229 -39.1735 230 -38.5567 231 -38.7431 232 -38.6769 233 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0.013924 -0.003955 -0.003793 -0.96019 15.17058 11.24225 -0.050842 0.024285 0.004830 7.07134 0.26417 10.61103 -0.044067 -0.007617 0.002357 5.98250 10.90313 13.56632 0.005840 -0.002170 0.012478 -0.12864 14.44686 12.41550 0.005473 0.012838 -0.012221 1.03183 8.50809 11.78949 0.014973 -0.016980 0.017376 6.72486 17.00661 13.82348 0.000188 0.000967 0.000294 0.61722 1.13593 21.17976 -0.001785 0.014745 0.018127 1.19062 8.34795 13.33723 0.005814 0.006387 0.028157 6.32901 16.94140 12.30168 -0.007367 -0.014074 0.005125 0.94717 2.55297 20.60492 -0.005983 -0.002855 0.020217 2.12982 8.21411 8.96173 0.012083 -0.006326 0.006100 2.66462 7.16776 7.90756 -0.004890 0.004304 0.004491 0.59259 24.33773 11.62542 -0.000182 0.010007 0.026334 5.76504 14.26493 13.77287 0.006617 -0.004046 -0.001759 0.26833 24.43686 13.15393 0.006003 -0.013629 -0.000959 6.31038 12.78922 13.73112 -0.023795 -0.004338 0.002127 5.07387 19.18846 18.42287 0.004951 0.007168 0.014035 -0.07310 21.46999 19.97675 -0.001008 0.001757 -0.002297 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0.013924 -0.003955 -0.003793 0.09437 2.43762 11.24225 -0.050842 0.024285 0.004830 -0.45321 11.60000 15.39835 -0.011664 -0.004200 0.002518 4.92794 23.63608 13.56632 0.005840 -0.002170 0.012478 0.92592 1.71391 12.41550 0.005473 0.012838 -0.012221 0.70168 12.60977 15.05556 0.001778 -0.016918 0.010587 -0.02273 21.24104 11.78949 0.014973 -0.016980 0.017376 7.77942 4.27365 13.82348 0.000188 0.000967 0.000294 -0.43734 13.86888 21.17976 -0.001785 0.014745 0.018127 6.59895 14.59787 16.78928 -0.013998 -0.053739 0.001570 0.13606 21.08090 13.33723 0.005814 0.006387 0.028157 7.38357 4.20845 12.30168 -0.007367 -0.014074 0.005125 -0.10739 15.28592 20.60492 -0.005983 -0.002855 0.020217 6.23643 13.07472 17.00547 0.004044 0.022412 -0.015547 1.07526 20.94706 8.96173 0.012083 -0.006326 0.006100 5.06313 17.49079 16.89736 -0.011858 0.005455 0.022063 1.61006 19.90071 7.90756 -0.004890 0.004304 0.004491 3.61918 17.99272 17.28267 -0.030135 0.022706 -0.001592 6.81960 1.53198 13.77287 0.006617 -0.004046 -0.001759 7.36494 0.05626 13.73112 -0.023795 -0.004338 0.002127 6.12843 6.45551 18.42287 0.004951 0.007168 0.014035 0.98146 8.73704 19.97675 -0.001008 0.001757 -0.002297 5.90680 8.03436 18.43708 0.008945 0.008315 0.000526 1.31741 7.11823 19.89623 0.006219 0.031429 -0.012259 1.67559 2.21188 17.74964 -0.036456 -0.067312 -0.013891 0.86589 1.57396 16.53052 0.004351 -0.011463 0.038752 3.57378 22.96230 18.01719 0.036765 -0.075349 -0.029352 5.04292 22.77941 18.52059 -0.121970 0.039575 -0.037617 -1.50777 24.33296 15.39835 -0.011664 -0.004200 0.002518 -0.35288 25.34272 15.05556 0.001778 -0.016918 0.010587 7.65351 1.86492 16.78928 -0.013998 -0.053739 0.001570 7.29099 0.34177 17.00547 0.004044 0.022412 -0.015547 6.11769 4.75783 16.89736 -0.011858 0.005455 0.022063 4.67374 5.25976 17.28267 -0.030135 0.022706 -0.001592 8.85618 7.91671 9.17916 -0.007981 0.003618 0.003122 4.74100 9.93135 10.31447 -0.011906 -0.009425 -0.019556 5.81230 6.64511 14.13494 0.005618 0.002245 -0.016149 1.89828 19.02899 11.16145 -0.005638 -0.008939 0.016110 5.77618 2.55485 18.93395 -0.005771 -0.009284 -0.004247 7.80162 20.64967 9.17916 -0.007981 0.003618 0.003122 -0.78801 17.42439 16.67261 0.002351 0.003886 -0.013146 3.68644 22.66431 10.31447 -0.011906 -0.009425 -0.019556 2.81483 15.67982 15.35592 -0.016296 0.003987 -0.007535 4.75774 19.37807 14.13494 0.005618 0.002245 -0.016149 2.95284 6.29604 11.16145 -0.005638 -0.008939 0.016110 4.72162 15.28780 18.93395 -0.005771 -0.009284 -0.004247 1.85255 12.69153 19.00525 0.005593 -0.009758 -0.014516 0.26655 4.69143 16.67261 0.002351 0.003886 -0.013146 3.86939 2.94687 15.35592 -0.016296 0.003987 -0.007535 0.79799 25.42448 19.00525 0.005593 -0.009758 -0.014516 1.63333 9.72986 10.32987 -0.011173 0.001527 0.001612 7.72035 10.27600 11.23386 0.003456 0.016151 0.002841 3.07853 5.99404 15.64963 -0.019375 0.005931 0.015850 4.66140 19.66008 9.60454 -0.010064 0.018210 -0.004612 2.84751 3.60222 18.38296 0.018159 -0.020012 0.006673 0.57877 22.46281 10.32987 -0.011173 0.001527 0.001612 5.97731 16.17426 15.53422 -0.001683 -0.004239 -0.009829 6.66579 23.00896 11.23386 0.003456 0.016151 0.002841 -0.14261 14.92564 14.51992 -0.003049 -0.006722 -0.012304 2.02397 18.72700 15.64963 -0.019375 0.005931 0.015850 5.71595 6.92713 9.60454 -0.010064 0.018210 -0.004612 1.79295 16.33518 18.38296 0.018159 -0.020012 0.006673 4.58374 12.04929 20.03893 0.010362 0.001313 0.003396 7.03187 3.44130 15.53422 -0.001683 -0.004239 -0.009829 0.91195 2.19269 14.51992 -0.003049 -0.006722 -0.012304 3.52918 24.78225 20.03893 0.010362 0.001313 0.003396 ----------------------------------------------------------------------------------- total drift: -0.055073 -0.017238 -0.038742 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8649366004 eV energy without entropy= -1371.8649366004 energy(sigma->0) = -1371.86493660 d Force = 0.3608684E-02[ 0.102E-02, 0.620E-02] d Energy = 0.3758410E-02-0.150E-03 d Force =-0.5159147E+01[-0.495E+01,-0.537E+01] d Ewald =-0.5158874E+01-0.273E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5256635E-04 (-0.8142353E-01) number of electron 1119.9999981 magnetization augmentation part 70.0620345 magnetization free energy = -0.135113885713E+04 energy without entropy= -0.135113885713E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1639301E-02 (-0.1698258E-02) number of electron 1119.9999981 magnetization augmentation part 70.0625559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9354 0.9354 free energy = -0.135114049643E+04 energy without entropy= -0.135114049643E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3054821E-04 (-0.3343017E-04) number of electron 1119.9999981 magnetization augmentation part 70.0622083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 1.0205 1.8499 free energy = -0.135114046588E+04 energy without entropy= -0.135114046588E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1684860E-04 (-0.2849679E-04) number of electron 1119.9999981 magnetization augmentation part 70.0618530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 2.1812 0.9375 0.9375 free energy = -0.135114048273E+04 energy without entropy= -0.135114048273E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2741697E-05 (-0.4780123E-05) number of electron 1119.9999981 magnetization augmentation part 70.0618530 magnetization free energy = -0.135114048547E+04 energy without entropy= -0.135114048547E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3253 2 -42.7068 3 -43.3253 4 -42.7540 5 -42.8847 6 -42.9718 7 -42.7217 8 -42.7068 9 -42.5933 10 -42.7540 11 -42.8847 12 -42.9672 13 -42.9718 14 -42.7217 15 -42.5933 16 -42.9672 17 -98.0515 18 -98.7612 19 -98.7098 20 -98.1305 21 -98.0515 22 -98.5122 23 -98.7652 24 -98.7612 25 -98.7098 26 -98.1305 27 -98.8201 28 -98.5122 29 -98.7652 30 -98.5560 31 -98.8201 32 -98.5560 33 -77.6622 34 -77.8633 35 -77.8699 36 -77.2112 37 -78.8561 38 -77.6622 39 -78.0799 40 -78.4374 41 -78.2510 42 -78.4495 43 -77.6561 44 -78.2914 45 -78.3561 46 -77.4577 47 -78.3727 48 -78.0155 49 -77.9709 50 -77.8633 51 -78.2592 52 -78.3365 53 -77.8698 54 -78.1618 55 -78.5174 56 -78.3036 57 -78.2898 58 -77.7974 59 -77.2112 60 -77.8304 61 -78.0864 62 -78.5551 63 -78.5759 64 -78.8136 65 -78.5666 66 -78.4567 67 -78.3942 68 -78.1963 69 -78.8561 70 -78.7958 71 -79.1641 72 -78.5639 73 -78.6607 74 -78.8970 75 -78.1716 76 -78.0799 77 -78.4374 78 -78.1708 79 -78.2510 80 -78.4495 81 -77.6561 82 -78.4248 83 -78.2914 84 -78.3561 85 -77.4577 86 -78.3326 87 -78.3727 88 -78.0155 89 -77.9709 90 -78.4151 91 -78.2592 92 -78.3365 93 -78.1658 94 -78.1618 95 -78.5174 96 -78.2645 97 -78.3036 98 -78.2898 99 -77.7974 100 -78.3096 101 -77.8304 102 -78.0864 103 -77.8958 104 -78.5551 105 -78.8317 106 -78.3914 107 -78.8761 108 -78.5759 109 -78.8136 110 -78.5666 111 -78.7337 112 -78.4567 113 -78.3942 114 -78.1963 115 -79.2049 116 -78.7958 117 -79.1641 118 -79.1450 119 -78.5639 120 -78.6607 121 -78.8970 122 -78.6395 123 -78.1716 124 -78.6437 125 -78.1708 126 -78.4248 127 -78.3326 128 -78.4151 129 -78.1658 130 -78.2645 131 -78.3096 132 -77.8958 133 -78.8317 134 -78.3914 135 -78.8761 136 -78.7337 137 -79.2049 138 -79.1450 139 -78.6395 140 -78.6437 141 -42.6310 142 -42.1561 143 -41.8678 144 -42.2114 145 -41.8550 146 -42.0586 147 -41.2971 148 -41.5980 149 -42.3446 150 -42.3598 151 -41.7386 152 -41.8198 153 -41.8392 154 -42.0589 155 -41.7504 156 -41.3064 157 -42.6310 158 -42.0380 159 -42.3937 160 -42.1561 161 -42.0643 162 -42.4221 163 -41.5865 164 -42.1141 165 -42.8531 166 -42.1238 167 -42.0868 168 -41.8314 169 -41.6456 170 -42.2886 171 -41.8678 172 -42.6037 173 -42.2114 174 -42.2668 175 -41.4336 176 -43.0390 177 -42.0539 178 -40.9320 179 -41.8550 180 -42.0586 181 -41.2971 182 -41.8005 183 -41.5980 184 -42.3446 185 -42.3598 186 -42.2863 187 -41.7386 188 -41.8198 189 -41.8392 190 -42.5410 191 -42.0589 192 -41.7504 193 -41.3064 194 -42.6349 195 -42.0380 196 -42.3937 197 -42.6010 198 -42.0643 199 -42.4221 200 -42.7612 201 -41.5865 202 -42.1141 203 -42.8531 204 -42.1557 205 -42.1238 206 -42.0868 207 -41.8314 208 -41.9366 209 -41.6456 210 -42.1893 211 -42.2886 212 -42.2421 213 -42.6037 214 -42.2669 215 -41.4336 216 -43.0390 217 -42.0539 218 -40.9320 219 -41.8005 220 -42.2863 221 -42.5411 222 -42.6349 223 -42.6010 224 -42.7612 225 -42.1557 226 -41.9366 227 -42.1893 228 -42.2421 229 -39.1729 230 -38.5572 231 -38.7433 232 -38.6770 233 -38.7693 234 -39.1729 235 -39.0011 236 -38.5572 237 -38.7642 238 -38.7433 239 -38.6770 240 -38.7693 241 -38.7810 242 -39.0011 243 -38.7642 244 -38.7810 245 -96.5192 246 -96.3740 247 -96.9596 248 -96.6645 249 -96.7362 250 -96.5192 251 -97.3853 252 -96.3740 253 -97.2187 254 -96.9596 255 -96.6645 256 -96.7362 257 -96.0334 258 -97.3853 259 -97.2187 260 -96.0334 E-fermi : -3.3376 XC(G=0): -4.2010 alpha+bet : -3.4415 Fermi energy: -3.3376055761 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8789 2.00000 2 -31.8789 2.00000 3 -31.7216 2.00000 4 -31.7216 2.00000 5 -31.5135 2.00000 6 -31.5135 2.00000 7 -31.5005 2.00000 8 -31.5005 2.00000 9 -31.4940 2.00000 10 -31.4940 2.00000 11 -31.4711 2.00000 12 -31.4710 2.00000 13 -31.3960 2.00000 14 -31.3960 2.00000 15 -31.2781 2.00000 16 -31.2781 2.00000 17 -27.2113 2.00000 18 -27.2113 2.00000 19 -27.1822 2.00000 20 -27.1821 2.00000 21 -27.1468 2.00000 22 -27.1468 2.00000 23 -27.0481 2.00000 24 -27.0481 2.00000 25 -26.9622 2.00000 26 -26.9622 2.00000 27 -26.8546 2.00000 28 -26.8546 2.00000 29 -26.4906 2.00000 30 -26.4905 2.00000 31 -26.3900 2.00000 32 -26.3900 2.00000 33 -23.8698 2.00000 34 -23.8697 2.00000 35 -23.8208 2.00000 36 -23.8208 2.00000 37 -23.7962 2.00000 38 -23.7962 2.00000 39 -23.6775 2.00000 40 -23.6775 2.00000 41 -23.6192 2.00000 42 -23.6192 2.00000 43 -23.5451 2.00000 44 -23.5443 2.00000 45 -23.4890 2.00000 46 -23.4877 2.00000 47 -23.4835 2.00000 48 -23.4823 2.00000 49 -23.4137 2.00000 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0.007772 0.000094 0.004213 7.62852 1.94734 20.95666 0.003585 -0.007617 -0.001215 2.61366 7.73588 16.64796 0.006957 0.020015 0.016850 5.01659 17.65721 8.77505 0.028785 -0.038834 0.000838 2.56625 5.47839 19.69306 0.002433 -0.011121 -0.007446 1.74561 8.27894 17.86067 -0.026780 0.004999 0.003300 6.43565 17.30089 8.25490 0.007991 0.011890 -0.000699 1.40539 5.30928 20.69051 -0.009017 -0.023194 -0.002758 8.62263 0.56422 10.65291 0.055406 0.012894 0.008329 7.49612 10.70941 13.34693 0.013321 -0.002738 -0.001930 -0.96058 15.16991 11.24170 -0.044249 0.018036 0.004880 7.06945 0.26406 10.61063 -0.045782 -0.007746 0.002672 5.98313 10.90410 13.56630 0.001250 -0.002723 0.011019 -0.12871 14.44685 12.41500 0.005895 0.011041 -0.007470 1.03086 8.50908 11.78940 0.016858 -0.013848 0.013221 6.72475 17.00695 13.82356 0.000131 0.000466 0.001500 0.61720 1.13444 21.17921 0.001335 0.021758 0.014348 1.19014 8.34864 13.33709 0.004686 0.005520 0.026202 6.32851 16.94188 12.30193 -0.008326 -0.014751 0.003522 0.94668 2.55269 20.60524 -0.007137 -0.004211 0.023658 2.12938 8.21447 8.96116 0.012309 -0.005621 0.006674 2.66344 7.16776 7.90694 -0.005544 0.004528 0.005094 0.59230 24.33752 11.62584 -0.000453 0.010770 0.027376 5.76414 14.26571 13.77269 0.007097 -0.001825 -0.000975 0.26726 24.43737 13.15436 0.009755 -0.009894 -0.007307 6.31082 12.79069 13.73048 -0.020508 -0.008517 0.005410 5.07355 19.18889 18.42273 0.006667 0.007442 0.013976 -0.07300 21.46936 19.97854 -0.001577 -0.005585 -0.006313 4.85373 20.76798 18.43613 0.010139 0.010005 0.000973 0.26315 19.85047 19.89627 0.008912 0.031520 -0.010908 5.89729 19.82118 11.23820 -0.009933 -0.009494 -0.029609 1.85327 5.49587 14.07685 0.002958 -0.021838 -0.002907 6.08522 13.18355 20.52893 0.022029 0.018011 -0.012584 0.62067 14.94418 17.74872 -0.027245 -0.055977 -0.008964 6.61166 21.10281 11.83512 -0.000838 -0.015195 0.002879 1.08929 4.18733 13.62139 0.007772 0.000094 0.004213 6.57396 14.68030 20.95666 0.003585 -0.007617 -0.001215 -0.18921 14.30654 16.53036 0.002743 -0.010839 0.032336 1.55910 20.46883 16.64796 0.006957 0.020015 0.016850 6.07115 4.92425 8.77505 0.028785 -0.038834 0.000838 1.51169 18.21135 19.69306 0.002433 -0.011121 -0.007446 4.62252 10.22447 18.00820 0.040238 -0.076768 -0.027134 0.69105 21.01189 17.86067 -0.026780 0.004999 0.003300 7.49021 4.56794 8.25490 0.007991 0.011890 -0.000699 0.35084 18.04224 20.69051 -0.009017 -0.023194 -0.002758 6.08990 10.05186 18.52188 -0.130608 0.041538 -0.038895 6.44156 23.44237 13.34693 0.013321 -0.002738 -0.001930 0.09398 2.43695 11.24170 -0.044249 0.018036 0.004880 -0.45213 11.60100 15.40014 -0.015229 -0.005007 0.003300 4.92857 23.63706 13.56630 0.001250 -0.002723 0.011019 0.92585 1.71389 12.41500 0.005895 0.011041 -0.007470 0.70309 12.60980 15.05635 0.003858 -0.009119 0.010882 -0.02370 21.24203 11.78940 0.016858 -0.013848 0.013221 7.77931 4.27400 13.82356 0.000131 0.000466 0.001500 -0.43736 13.86740 21.17921 0.001335 0.021758 0.014348 6.59959 14.59862 16.78930 -0.015246 -0.054698 0.000026 0.13559 21.08160 13.33709 0.004686 0.005520 0.026202 7.38307 4.20892 12.30193 -0.008326 -0.014751 0.003522 -0.10788 15.28564 20.60524 -0.007137 -0.004211 0.023658 6.23717 13.07499 17.00464 0.005305 0.026023 -0.015173 1.07482 20.94743 8.96116 0.012309 -0.005621 0.006674 5.06307 17.49128 16.89769 -0.006737 0.002805 0.017325 1.60888 19.90072 7.90694 -0.005544 0.004528 0.005094 3.61912 17.99295 17.28194 -0.030019 0.023639 0.000331 6.81870 1.53275 13.77269 0.007097 -0.001825 -0.000975 7.36538 0.05773 13.73048 -0.020508 -0.008517 0.005410 6.12811 6.45594 18.42273 0.006667 0.007442 0.013976 0.98156 8.73641 19.97854 -0.001577 -0.005585 -0.006313 5.90829 8.03503 18.43613 0.010139 0.010005 0.000973 1.31771 7.11752 19.89627 0.008912 0.031520 -0.010908 1.67522 2.21123 17.74872 -0.027245 -0.055977 -0.008964 0.86535 1.57358 16.53036 0.002743 -0.010839 0.032336 3.56796 22.95742 18.00820 0.040238 -0.076768 -0.027134 5.03535 22.78482 18.52188 -0.130608 0.041538 -0.038895 -1.50668 24.33395 15.40014 -0.015229 -0.005007 0.003300 -0.35147 25.34275 15.05635 0.003858 -0.009119 0.010882 7.65415 1.86566 16.78930 -0.015246 -0.054698 0.000026 7.29173 0.34203 17.00464 0.005305 0.026023 -0.015173 6.11763 4.75832 16.89769 -0.006737 0.002805 0.017325 4.67368 5.26000 17.28194 -0.030019 0.023639 0.000331 8.85617 7.91641 9.17929 -0.008523 0.003714 0.002731 4.74142 9.93155 10.31508 -0.013184 -0.009473 -0.022234 5.81274 6.64476 14.13576 0.005640 0.002220 -0.016848 1.89795 19.02946 11.16125 -0.005847 -0.008654 0.016418 5.77624 2.55520 18.93392 -0.005676 -0.009271 -0.004275 7.80161 20.64936 9.17929 -0.008523 0.003714 0.002731 -0.78757 17.42441 16.67289 0.002246 0.003565 -0.013478 3.68686 22.66451 10.31508 -0.013184 -0.009473 -0.022234 2.81541 15.67968 15.35648 -0.016855 0.003807 -0.007131 4.75819 19.37771 14.13576 0.005640 0.002220 -0.016848 2.95251 6.29651 11.16125 -0.005847 -0.008654 0.016418 4.72168 15.28816 18.93392 -0.005676 -0.009271 -0.004275 1.85315 12.69163 19.00558 0.004842 -0.009358 -0.015351 0.26699 4.69145 16.67289 0.002246 0.003565 -0.013478 3.86997 2.94672 15.35648 -0.016855 0.003807 -0.007131 0.79859 25.42458 19.00558 0.004842 -0.009358 -0.015351 1.63355 9.72998 10.32967 -0.010770 0.002616 0.001534 7.72097 10.27625 11.23340 0.002823 0.017053 0.002755 3.07903 5.99374 15.64939 -0.019018 0.006551 0.016425 4.66128 19.65997 9.60472 -0.009627 0.018285 -0.003796 2.84708 3.60185 18.38240 0.020020 -0.018470 0.007482 0.57899 22.46294 10.32967 -0.010770 0.002616 0.001534 5.97776 16.17488 15.53453 -0.002264 -0.004304 -0.009630 6.66641 23.00921 11.23340 0.002823 0.017053 0.002755 -0.14228 14.92647 14.51981 -0.002684 -0.007245 -0.012946 2.02447 18.72670 15.64939 -0.019018 0.006551 0.016425 5.71584 6.92701 9.60472 -0.009627 0.018285 -0.003796 1.79252 16.33481 18.38240 0.020020 -0.018470 0.007482 4.58415 12.04935 20.03980 0.011210 0.001136 0.002924 7.03232 3.44192 15.53453 -0.002264 -0.004304 -0.009630 0.91227 2.19352 14.51981 -0.002684 -0.007245 -0.012946 3.52960 24.78231 20.03980 0.011210 0.001136 0.002924 ----------------------------------------------------------------------------------- total drift: -0.028258 -0.028146 -0.035348 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8671756050 eV energy without entropy= -1371.8671756050 energy(sigma->0) = -1371.86717561 d Force = 0.2195787E-02[ 0.211E-02, 0.228E-02] d Energy = 0.2239005E-02-0.432E-04 d Force =-0.1104071E+01[-0.109E+01,-0.112E+01] d Ewald =-0.1104073E+01 0.153E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002239 1 .order -0.002196 -0.002284 -0.002108 (g-gl).g = 0.260E-01 g.g = 0.238E-01 gl.gl = 0.154E-01 g(Force) = 0.238E-01 g(Stress)= 0.000E+00 ortho = 0.196E-02 gamma = 1.68723 trial = 0.08411 opt step = 0.33644 (harmonic = 1.08850) maximal distance =0.02162784 next E = -1371.879716 (d E = -0.01478) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1078044E-01 (-0.7310351E+00) number of electron 1119.9999989 magnetization augmentation part 70.0580846 magnetization free energy = -0.135112970229E+04 energy without entropy= -0.135112970229E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1476571E-01 (-0.1528339E-01) number of electron 1119.9999989 magnetization augmentation part 70.0602438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9361 0.9361 free energy = -0.135114446800E+04 energy without entropy= -0.135114446800E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3016189E-03 (-0.2990793E-03) number of electron 1119.9999989 magnetization augmentation part 70.0587130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 1.0210 1.8490 free energy = -0.135114416638E+04 energy without entropy= -0.135114416638E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.8791340E-04 (-0.2595440E-03) number of electron 1119.9999989 magnetization augmentation part 70.0573986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 2.1671 0.9457 0.9457 free energy = -0.135114425429E+04 energy without entropy= -0.135114425429E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.8346571E-05 (-0.4663139E-04) number of electron 1119.9999989 magnetization augmentation part 70.0579996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 2.5017 1.0538 1.0538 0.8391 free energy = -0.135114424594E+04 energy without entropy= -0.135114424594E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1284711E-04 (-0.1374437E-04) number of electron 1119.9999989 magnetization augmentation part 70.0581772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 2.5137 1.0977 1.0977 0.9830 0.9830 free energy = -0.135114425879E+04 energy without entropy= -0.135114425879E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1700348E-05 (-0.6848412E-06) number of electron 1119.9999989 magnetization augmentation part 70.0581772 magnetization free energy = -0.135114426049E+04 energy without entropy= -0.135114426049E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3287 2 -42.7077 3 -43.3287 4 -42.7604 5 -42.8860 6 -42.9703 7 -42.7282 8 -42.7077 9 -42.5936 10 -42.7604 11 -42.8860 12 -42.9684 13 -42.9703 14 -42.7282 15 -42.5936 16 -42.9684 17 -98.0517 18 -98.7631 19 -98.7113 20 -98.1324 21 -98.0517 22 -98.5166 23 -98.7658 24 -98.7631 25 -98.7113 26 -98.1324 27 -98.8164 28 -98.5166 29 -98.7658 30 -98.5639 31 -98.8164 32 -98.5639 33 -77.6699 34 -77.8736 35 -77.8722 36 -77.1929 37 -78.8604 38 -77.6699 39 -78.0825 40 -78.4417 41 -78.2550 42 -78.4441 43 -77.6543 44 -78.2920 45 -78.3643 46 -77.4556 47 -78.3741 48 -78.0178 49 -77.9754 50 -77.8736 51 -78.2612 52 -78.3415 53 -77.8722 54 -78.1672 55 -78.5162 56 -78.3053 57 -78.2898 58 -77.8008 59 -77.1929 60 -77.8348 61 -78.0819 62 -78.5563 63 -78.5763 64 -78.8118 65 -78.5678 66 -78.4685 67 -78.3893 68 -78.1933 69 -78.8604 70 -78.7988 71 -79.1615 72 -78.5667 73 -78.6596 74 -78.8946 75 -78.1733 76 -78.0825 77 -78.4417 78 -78.1841 79 -78.2550 80 -78.4441 81 -77.6543 82 -78.4231 83 -78.2920 84 -78.3643 85 -77.4556 86 -78.3293 87 -78.3741 88 -78.0178 89 -77.9754 90 -78.4089 91 -78.2612 92 -78.3415 93 -78.1722 94 -78.1672 95 -78.5162 96 -78.2698 97 -78.3053 98 -78.2898 99 -77.8008 100 -78.3023 101 -77.8348 102 -78.0819 103 -77.9028 104 -78.5563 105 -78.8379 106 -78.3847 107 -78.8752 108 -78.5763 109 -78.8118 110 -78.5678 111 -78.7388 112 -78.4685 113 -78.3893 114 -78.1933 115 -79.2122 116 -78.7988 117 -79.1615 118 -79.1485 119 -78.5667 120 -78.6596 121 -78.8946 122 -78.6371 123 -78.1733 124 -78.6455 125 -78.1841 126 -78.4231 127 -78.3293 128 -78.4089 129 -78.1722 130 -78.2698 131 -78.3023 132 -77.9028 133 -78.8379 134 -78.3847 135 -78.8752 136 -78.7388 137 -79.2122 138 -79.1485 139 -78.6371 140 -78.6455 141 -42.6343 142 -42.1619 143 -41.8673 144 -42.2078 145 -41.8497 146 -42.0559 147 -41.2984 148 -41.5984 149 -42.3422 150 -42.3679 151 -41.7481 152 -41.8109 153 -41.8279 154 -42.0702 155 -41.7440 156 -41.2973 157 -42.6343 158 -42.0368 159 -42.3793 160 -42.1619 161 -42.0724 162 -42.4244 163 -41.5931 164 -42.1148 165 -42.8466 166 -42.1267 167 -42.0873 168 -41.8273 169 -41.6466 170 -42.2894 171 -41.8673 172 -42.6102 173 -42.2078 174 -42.2788 175 -41.4303 176 -43.0331 177 -42.0435 178 -40.9334 179 -41.8497 180 -42.0559 181 -41.2984 182 -41.8211 183 -41.5984 184 -42.3422 185 -42.3679 186 -42.2947 187 -41.7481 188 -41.8109 189 -41.8279 190 -42.5414 191 -42.0702 192 -41.7440 193 -41.2973 194 -42.6383 195 -42.0368 196 -42.3793 197 -42.6047 198 -42.0724 199 -42.4244 200 -42.7722 201 -41.5931 202 -42.1148 203 -42.8466 204 -42.1556 205 -42.1267 206 -42.0873 207 -41.8273 208 -41.9339 209 -41.6466 210 -42.1972 211 -42.2894 212 -42.2424 213 -42.6102 214 -42.2788 215 -41.4303 216 -43.0331 217 -42.0435 218 -40.9334 219 -41.8211 220 -42.2947 221 -42.5414 222 -42.6383 223 -42.6047 224 -42.7722 225 -42.1556 226 -41.9339 227 -42.1972 228 -42.2424 229 -39.1723 230 -38.5577 231 -38.7437 232 -38.6785 233 -38.7715 234 -39.1723 235 -38.9993 236 -38.5577 237 -38.7663 238 -38.7437 239 -38.6785 240 -38.7715 241 -38.7837 242 -38.9993 243 -38.7663 244 -38.7837 245 -96.5179 246 -96.3788 247 -96.9645 248 -96.6650 249 -96.7371 250 -96.5179 251 -97.3864 252 -96.3788 253 -97.2154 254 -96.9645 255 -96.6650 256 -96.7371 257 -96.0285 258 -97.3864 259 -97.2154 260 -96.0285 E-fermi : -3.3380 XC(G=0): -4.2015 alpha+bet : -3.4415 Fermi energy: -3.3379974726 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8784 2.00000 2 -31.8784 2.00000 3 -31.7200 2.00000 4 -31.7200 2.00000 5 -31.5161 2.00000 6 -31.5161 2.00000 7 -31.5027 2.00000 8 -31.5027 2.00000 9 -31.4961 2.00000 10 -31.4961 2.00000 11 -31.4715 2.00000 12 -31.4715 2.00000 13 -31.3974 2.00000 14 -31.3974 2.00000 15 -31.2787 2.00000 16 -31.2787 2.00000 17 -27.2075 2.00000 18 -27.2075 2.00000 19 -27.1838 2.00000 20 -27.1838 2.00000 21 -27.1453 2.00000 22 -27.1453 2.00000 23 -27.0484 2.00000 24 -27.0484 2.00000 25 -26.9678 2.00000 26 -26.9678 2.00000 27 -26.8539 2.00000 28 -26.8539 2.00000 29 -26.4840 2.00000 30 -26.4840 2.00000 31 -26.3868 2.00000 32 -26.3868 2.00000 33 -23.8665 2.00000 34 -23.8665 2.00000 35 -23.8265 2.00000 36 -23.8265 2.00000 37 -23.7929 2.00000 38 -23.7928 2.00000 39 -23.6830 2.00000 40 -23.6830 2.00000 41 -23.6151 2.00000 42 -23.6151 2.00000 43 -23.5422 2.00000 44 -23.5415 2.00000 45 -23.4933 2.00000 46 -23.4927 2.00000 47 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0.45071 20.52825 0.007797 -0.000653 -0.012460 7.66546 8.37040 11.83525 -0.003278 -0.025258 0.002367 0.03517 16.92270 13.62158 0.010664 0.000516 0.006563 7.62866 1.94555 20.95680 0.002293 0.012390 0.007783 2.61574 7.73470 16.64500 0.010787 0.011456 0.015962 5.01688 17.65754 8.77571 0.035361 -0.054656 -0.003505 2.56626 5.47448 19.69129 -0.012119 0.003528 0.011268 1.75353 8.27797 17.86186 -0.034880 0.003810 0.008662 6.43564 17.30009 8.25601 0.003530 0.005231 0.000328 1.40698 5.30688 20.69211 0.008742 -0.002616 -0.014419 8.61715 0.55820 10.65195 0.060417 0.018449 0.006557 7.49682 10.71061 13.34420 0.012537 0.000775 0.003338 -0.96174 15.16790 11.24007 -0.023954 -0.001626 0.005530 7.06378 0.26374 10.60943 -0.050029 -0.008792 0.003780 5.98502 10.90702 13.56625 -0.012422 -0.004349 0.006438 -0.12891 14.44680 12.41351 0.007530 0.005688 0.005805 1.02796 8.51205 11.78914 0.022547 -0.003212 -0.000620 6.72441 17.00799 13.82379 0.000185 -0.000998 0.005379 0.61715 1.12999 21.17757 0.011034 0.042862 0.002945 1.18872 8.35072 13.33668 0.002557 0.003663 0.021690 6.32701 16.94330 12.30268 -0.010820 -0.016439 -0.000696 0.94520 2.55185 20.60622 -0.010536 -0.008480 0.034122 2.12804 8.21557 8.95947 0.013520 -0.004095 0.008154 2.65990 7.16778 7.90507 -0.007191 0.005231 0.007269 0.59143 24.33689 11.62707 -0.001142 0.012390 0.030330 5.76143 14.26803 13.77215 0.009170 0.003760 0.001159 0.26404 24.43887 13.15567 0.021411 0.000690 -0.025898 6.31214 12.79509 13.72856 -0.010694 -0.020679 0.014353 5.07257 19.19018 18.42230 0.012178 0.007301 0.013626 -0.07270 21.46747 19.98392 -0.002665 -0.027229 -0.017131 4.85819 20.76998 18.43327 0.013508 0.015591 0.002178 0.26405 19.84835 19.89638 0.018588 0.030552 -0.006460 5.89516 19.82088 11.23958 0.001471 -0.002290 -0.020199 1.85344 5.49926 14.07665 -0.002569 -0.031537 -0.007992 6.08568 13.18366 20.52825 0.007797 -0.000653 -0.012460 0.61958 14.94225 17.74596 0.001213 -0.021400 0.006307 6.61090 21.10336 11.83525 -0.003278 -0.025258 0.002367 1.08973 4.18975 13.62158 0.010664 0.000516 0.006563 6.57411 14.67851 20.95680 0.002293 0.012390 0.007783 -0.19082 14.30540 16.52991 -0.001484 -0.009244 0.014587 1.56118 20.46765 16.64500 0.010787 0.011456 0.015962 6.07144 4.92459 8.77571 0.035361 -0.054656 -0.003505 1.51170 18.20744 19.69129 -0.012119 0.003528 0.011268 4.60506 10.20984 17.98124 0.074141 -0.092143 -0.024137 0.69897 21.01092 17.86186 -0.034880 0.003810 0.008662 7.49020 4.56714 8.25601 0.003530 0.005231 0.000328 0.35243 18.03984 20.69211 0.008742 -0.002616 -0.014419 6.06719 10.06809 18.52574 -0.168680 0.040600 -0.057213 6.44227 23.44357 13.34420 0.012537 0.000775 0.003338 0.09282 2.43494 11.24007 -0.023954 -0.001626 0.005530 -0.44889 11.60399 15.40554 -0.026272 -0.007943 0.006431 4.93046 23.63997 13.56625 -0.012422 -0.004349 0.006438 0.92564 1.71385 12.41351 0.007530 0.005688 0.005805 0.70732 12.60989 15.05874 0.010932 0.014412 0.012258 -0.02660 21.24500 11.78914 0.022547 -0.003212 -0.000620 7.77896 4.27503 13.82379 0.000185 -0.000998 0.005379 -0.43741 13.86294 21.17757 0.011034 0.042862 0.002945 6.60151 14.60085 16.78934 -0.019032 -0.056492 -0.004954 0.13416 21.08368 13.33668 0.002557 0.003663 0.021690 7.38157 4.21034 12.30268 -0.010820 -0.016439 -0.000696 -0.10935 15.28481 20.60622 -0.010536 -0.008480 0.034122 6.23938 13.07579 17.00213 0.009187 0.036532 -0.014602 1.07348 20.94853 8.95947 0.013520 -0.004095 0.008154 5.06290 17.49274 16.89868 0.008430 -0.004781 0.004393 1.60534 19.90073 7.90507 -0.007191 0.005231 0.007269 3.61895 17.99366 17.27973 -0.029436 0.026159 0.006163 6.81599 1.53507 13.77215 0.009170 0.003760 0.001159 7.36670 0.06214 13.72856 -0.010694 -0.020679 0.014353 6.12713 6.45722 18.42230 0.012178 0.007301 0.013626 0.98186 8.73452 19.98392 -0.002665 -0.027229 -0.017131 5.91275 8.03703 18.43327 0.013508 0.015591 0.002178 1.31861 7.11540 19.89638 0.018588 0.030552 -0.006460 1.67413 2.20929 17.74596 0.001213 -0.021400 0.006307 0.86374 1.57245 16.52991 -0.001484 -0.009244 0.014587 3.55051 22.94280 17.98124 0.074141 -0.092143 -0.024137 5.01263 22.80104 18.52574 -0.168680 0.040600 -0.057213 -1.50344 24.33694 15.40554 -0.026272 -0.007943 0.006431 -0.34724 25.34285 15.05874 0.010932 0.014412 0.012258 7.65607 1.86790 16.78934 -0.019032 -0.056492 -0.004954 7.29394 0.34283 17.00213 0.009187 0.036532 -0.014602 6.11746 4.75979 16.89868 0.008430 -0.004781 0.004393 4.67351 5.26070 17.27973 -0.029436 0.026159 0.006163 8.85616 7.91550 9.17968 -0.010404 0.004474 0.002508 4.74267 9.93214 10.31691 -0.015887 -0.008772 -0.027631 5.81409 6.64369 14.13821 0.007190 0.002761 -0.018778 1.89694 19.03086 11.16065 -0.006165 -0.009269 0.017363 5.77639 2.55626 18.93386 -0.005333 -0.010063 -0.003454 7.80160 20.64845 9.17968 -0.010404 0.004474 0.002508 -0.78623 17.42447 16.67372 0.001702 0.003035 -0.014987 3.68811 22.66510 10.31691 -0.015887 -0.008772 -0.027631 2.81715 15.67924 15.35819 -0.018083 0.003480 -0.007916 4.75953 19.37664 14.13821 0.007190 0.002761 -0.018778 2.95150 6.29791 11.16065 -0.006165 -0.009269 0.017363 4.72183 15.28921 18.93386 -0.005333 -0.010063 -0.003454 1.85496 12.69192 19.00658 0.001353 -0.010107 -0.016147 0.26832 4.69151 16.67372 0.001702 0.003035 -0.014987 3.87171 2.94629 15.35819 -0.018083 0.003480 -0.007916 0.80040 25.42487 19.00658 0.001353 -0.010107 -0.016147 1.63420 9.73035 10.32907 -0.009717 0.005277 0.001476 7.72285 10.27701 11.23204 0.000838 0.016587 0.003598 3.08054 5.99285 15.64865 -0.019798 0.009424 0.018492 4.66092 19.65962 9.60525 -0.009324 0.018742 -0.003228 2.84578 3.60075 18.38071 0.026043 -0.015963 0.011039 0.57965 22.46330 10.32907 -0.009717 0.005277 0.001476 5.97914 16.17673 15.53547 -0.005294 -0.005218 -0.010322 6.66829 23.00996 11.23204 0.000838 0.016587 0.003598 -0.14130 14.92896 14.51948 -0.002284 -0.007621 -0.014711 2.02598 18.72580 15.64865 -0.019798 0.009424 0.018492 5.71548 6.92667 9.60525 -0.009324 0.018742 -0.003228 1.79122 16.33371 18.38071 0.026043 -0.015963 0.011039 4.58540 12.04953 20.04241 0.013590 -0.000476 0.001088 7.03370 3.44378 15.53547 -0.005294 -0.005218 -0.010322 0.91326 2.19601 14.51948 -0.002284 -0.007621 -0.014711 3.53084 24.78249 20.04241 0.013590 -0.000476 0.001088 ----------------------------------------------------------------------------------- total drift: -0.046578 -0.019623 -0.060636 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8723473463 eV energy without entropy= -1371.8723473463 energy(sigma->0) = -1371.87234735 d Force = 0.5107601E-02[ 0.389E-02, 0.632E-02] d Energy = 0.5171741E-02-0.641E-04 d Force =-0.3119414E+01[-0.297E+01,-0.326E+01] d Ewald =-0.3119348E+01-0.651E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5777848E-01 (-0.2923386E+01) number of electron 1120.0000005 magnetization augmentation part 70.0488019 magnetization free energy = -0.135108648031E+04 energy without entropy= -0.135108648031E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5929329E-01 (-0.6143332E-01) number of electron 1120.0000005 magnetization augmentation part 70.0543215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9292 0.9292 free energy = -0.135114577360E+04 energy without entropy= -0.135114577360E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1258174E-02 (-0.1227390E-02) number of electron 1120.0000005 magnetization augmentation part 70.0498561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4195 1.0282 1.8108 free energy = -0.135114451543E+04 energy without entropy= -0.135114451543E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2332198E-03 (-0.1009856E-02) number of electron 1120.0000005 magnetization augmentation part 70.0465450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 2.1661 0.9478 0.9478 free energy = -0.135114474865E+04 energy without entropy= -0.135114474865E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.1090440E-04 (-0.1828585E-03) number of electron 1120.0000005 magnetization augmentation part 70.0479098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 2.5013 1.0521 1.0521 0.8393 free energy = -0.135114473774E+04 energy without entropy= -0.135114473774E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4880683E-04 (-0.5273548E-04) number of electron 1120.0000005 magnetization augmentation part 70.0482442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 2.5106 1.1013 1.1013 0.9947 0.9947 free energy = -0.135114478655E+04 energy without entropy= -0.135114478655E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3630761E-05 (-0.4058893E-05) number of electron 1120.0000005 magnetization augmentation part 70.0482442 magnetization free energy = -0.135114479018E+04 energy without entropy= -0.135114479018E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3355 2 -42.7097 3 -43.3355 4 -42.7732 5 -42.8887 6 -42.9674 7 -42.7408 8 -42.7097 9 -42.5945 10 -42.7732 11 -42.8887 12 -42.9687 13 -42.9674 14 -42.7408 15 -42.5945 16 -42.9687 17 -98.0522 18 -98.7669 19 -98.7147 20 -98.1368 21 -98.0522 22 -98.5252 23 -98.7670 24 -98.7669 25 -98.7147 26 -98.1368 27 -98.8095 28 -98.5252 29 -98.7670 30 -98.5792 31 -98.8095 32 -98.5792 33 -77.6860 34 -77.8943 35 -77.8757 36 -77.1564 37 -78.8691 38 -77.6860 39 -78.0865 40 -78.4506 41 -78.2624 42 -78.4332 43 -77.6505 44 -78.2940 45 -78.3813 46 -77.4518 47 -78.3758 48 -78.0232 49 -77.9847 50 -77.8943 51 -78.2649 52 -78.3511 53 -77.8757 54 -78.1789 55 -78.5145 56 -78.3084 57 -78.2904 58 -77.8079 59 -77.1564 60 -77.8433 61 -78.0721 62 -78.5589 63 -78.5771 64 -78.8078 65 -78.5709 66 -78.4915 67 -78.3798 68 -78.1870 69 -78.8691 70 -78.8043 71 -79.1557 72 -78.5730 73 -78.6576 74 -78.8900 75 -78.1766 76 -78.0865 77 -78.4506 78 -78.2103 79 -78.2624 80 -78.4332 81 -77.6505 82 -78.4198 83 -78.2940 84 -78.3813 85 -77.4518 86 -78.3224 87 -78.3758 88 -78.0232 89 -77.9847 90 -78.3988 91 -78.2649 92 -78.3511 93 -78.1856 94 -78.1789 95 -78.5145 96 -78.2778 97 -78.3084 98 -78.2904 99 -77.8079 100 -78.2880 101 -77.8433 102 -78.0721 103 -77.9172 104 -78.5589 105 -78.8493 106 -78.3699 107 -78.8739 108 -78.5771 109 -78.8078 110 -78.5709 111 -78.7486 112 -78.4915 113 -78.3798 114 -78.1870 115 -79.2091 116 -78.8043 117 -79.1557 118 -79.1555 119 -78.5730 120 -78.6576 121 -78.8900 122 -78.6328 123 -78.1766 124 -78.6487 125 -78.2103 126 -78.4198 127 -78.3224 128 -78.3988 129 -78.1856 130 -78.2778 131 -78.2880 132 -77.9172 133 -78.8493 134 -78.3699 135 -78.8739 136 -78.7486 137 -79.2091 138 -79.1555 139 -78.6328 140 -78.6487 141 -42.6397 142 -42.1726 143 -41.8662 144 -42.2001 145 -41.8392 146 -42.0505 147 -41.3026 148 -41.5992 149 -42.3376 150 -42.3849 151 -41.7663 152 -41.7937 153 -41.8049 154 -42.0923 155 -41.7318 156 -41.2790 157 -42.6397 158 -42.0338 159 -42.3509 160 -42.1726 161 -42.0883 162 -42.4291 163 -41.6061 164 -42.1162 165 -42.8335 166 -42.1322 167 -42.0884 168 -41.8195 169 -41.6486 170 -42.2908 171 -41.8662 172 -42.6225 173 -42.2001 174 -42.3022 175 -41.4224 176 -43.0202 177 -42.0194 178 -40.9358 179 -41.8392 180 -42.0505 181 -41.3026 182 -41.8626 183 -41.5992 184 -42.3376 185 -42.3849 186 -42.3116 187 -41.7663 188 -41.7937 189 -41.8049 190 -42.4986 191 -42.0923 192 -41.7318 193 -41.2790 194 -42.6074 195 -42.0338 196 -42.3509 197 -42.6115 198 -42.0883 199 -42.4291 200 -42.7937 201 -41.6061 202 -42.1162 203 -42.8335 204 -42.1551 205 -42.1322 206 -42.0884 207 -41.8195 208 -41.9283 209 -41.6486 210 -42.2128 211 -42.2908 212 -42.2424 213 -42.6225 214 -42.3022 215 -41.4224 216 -43.0202 217 -42.0194 218 -40.9358 219 -41.8626 220 -42.3116 221 -42.4986 222 -42.6074 223 -42.6115 224 -42.7937 225 -42.1551 226 -41.9283 227 -42.2128 228 -42.2424 229 -39.1713 230 -38.5585 231 -38.7445 232 -38.6815 233 -38.7763 234 -39.1713 235 -38.9958 236 -38.5585 237 -38.7705 238 -38.7445 239 -38.6815 240 -38.7763 241 -38.7898 242 -38.9958 243 -38.7705 244 -38.7898 245 -96.5149 246 -96.3880 247 -96.9739 248 -96.6661 249 -96.7390 250 -96.5149 251 -97.3886 252 -96.3880 253 -97.2089 254 -96.9739 255 -96.6661 256 -96.7390 257 -96.0220 258 -97.3886 259 -97.2089 260 -96.0220 E-fermi : -3.3405 XC(G=0): -4.2049 alpha+bet : -3.4415 Fermi energy: -3.3404610442 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8775 2.00000 2 -31.8775 2.00000 3 -31.7168 2.00000 4 -31.7168 2.00000 5 -31.5217 2.00000 6 -31.5217 2.00000 7 -31.5071 2.00000 8 -31.5071 2.00000 9 -31.5007 2.00000 10 -31.5007 2.00000 11 -31.4723 2.00000 12 -31.4723 2.00000 13 -31.4002 2.00000 14 -31.4002 2.00000 15 -31.2795 2.00000 16 -31.2795 2.00000 17 -27.2019 2.00000 18 -27.2019 2.00000 19 -27.1872 2.00000 20 -27.1872 2.00000 21 -27.1407 2.00000 22 -27.1407 2.00000 23 -27.0496 2.00000 24 -27.0496 2.00000 25 -26.9785 2.00000 26 -26.9785 2.00000 27 -26.8520 2.00000 28 -26.8519 2.00000 29 -26.4710 2.00000 30 -26.4710 2.00000 31 -26.3810 2.00000 32 -26.3810 2.00000 33 -23.8417 2.00000 34 -23.8417 2.00000 35 -23.8231 2.00000 36 -23.8231 2.00000 37 -23.7858 2.00000 38 -23.7858 2.00000 39 -23.6933 2.00000 40 -23.6933 2.00000 41 -23.6075 2.00000 42 -23.6074 2.00000 43 -23.5363 2.00000 44 -23.5356 2.00000 45 -23.5029 2.00000 46 -23.5027 2.00000 47 -23.4794 2.00000 48 -23.4793 2.00000 49 -23.4229 2.00000 50 -23.4199 2.00000 51 -23.4172 2.00000 52 -23.4150 2.00000 53 -23.3686 2.00000 54 -23.3679 2.00000 55 -23.3398 2.00000 56 -23.3393 2.00000 57 -23.2984 2.00000 58 -23.2983 2.00000 59 -23.2198 2.00000 60 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-0.012529 2.56629 5.46667 19.68774 -0.041636 0.034047 0.048969 1.76937 8.27602 17.86423 -0.049196 0.001782 0.017735 6.43561 17.29849 8.25821 -0.005954 -0.008170 0.002034 1.41016 5.30209 20.69531 0.044267 0.039395 -0.038824 8.60619 0.54617 10.65004 0.066875 0.030695 0.000902 7.49823 10.71301 13.33876 0.011122 0.007806 0.013511 -0.96406 15.16388 11.23679 0.016025 -0.040164 0.006329 7.05244 0.26309 10.60703 -0.059644 -0.010924 0.005057 5.98879 10.91286 13.56613 -0.039244 -0.007358 -0.002370 -0.12932 14.44671 12.41052 0.010823 -0.004919 0.031753 1.02216 8.51798 11.78861 0.033550 0.017602 -0.027582 6.72372 17.01006 13.82425 0.000339 -0.003967 0.012796 0.61706 1.12108 21.17430 0.031270 0.086701 -0.021470 1.18588 8.35488 13.33586 -0.002387 -0.000673 0.011694 6.32400 16.94614 12.30418 -0.015669 -0.019379 -0.008682 0.94226 2.55018 20.60816 -0.017343 -0.016767 0.054597 2.12538 8.21777 8.95609 0.015527 -0.000683 0.010925 2.65282 7.16781 7.90134 -0.010971 0.006801 0.012122 0.58968 24.33562 11.62955 -0.002208 0.015847 0.035788 5.75602 14.27266 13.77107 0.012997 0.014368 0.004917 0.25760 24.44189 13.15828 0.045302 0.022153 -0.063968 6.31478 12.80391 13.72472 0.009051 -0.043513 0.031958 5.07063 19.19275 18.42144 0.023423 0.008863 0.013488 -0.07210 21.46370 19.99466 -0.005693 -0.074380 -0.042319 4.86710 20.77398 18.42755 0.018105 0.029081 0.005400 0.26586 19.84411 19.89660 0.037431 0.028788 0.002397 5.89089 19.82026 11.24234 0.024675 0.012371 -0.001587 1.85377 5.50603 14.07623 -0.013418 -0.051258 -0.018037 6.08660 13.18389 20.52689 -0.019295 -0.036982 -0.012609 0.61740 14.93837 17.74044 0.059127 0.049715 0.036244 6.60939 21.10445 11.83552 -0.008407 -0.045687 0.001211 1.09062 4.19458 13.62197 0.015819 0.001554 0.011193 6.57439 14.67492 20.95706 -0.000511 0.053085 0.025645 -0.19406 14.30313 16.52899 -0.010088 -0.005855 -0.021456 1.56532 20.46529 16.63906 0.017958 -0.006160 0.014417 6.07202 4.92526 8.77701 0.048298 -0.086408 -0.012529 1.51173 18.19962 19.68774 -0.041636 0.034047 0.048969 4.57015 10.18059 17.92732 0.235266 -0.156483 -0.020893 0.71481 21.00898 17.86423 -0.049196 0.001782 0.017735 7.49017 4.56554 8.25821 -0.005954 -0.008170 0.002034 0.35561 18.03504 20.69531 0.044267 0.039395 -0.038824 6.02177 10.10053 18.53346 -0.295295 0.008997 -0.157962 6.44367 23.44597 13.33876 0.011122 0.007806 0.013511 0.09050 2.43092 11.23679 0.016025 -0.040164 0.006329 -0.44240 11.60997 15.41633 -0.046985 -0.013767 0.011314 4.93423 23.64581 13.56613 -0.039244 -0.007358 -0.002370 0.92524 1.71376 12.41052 0.010823 -0.004919 0.031753 0.71578 12.61009 15.06353 0.024462 0.060711 0.014215 -0.03240 21.25094 11.78861 0.033550 0.017602 -0.027582 7.77828 4.27710 13.82425 0.000339 -0.003967 0.012796 -0.43750 13.85404 21.17430 0.031270 0.086701 -0.021470 6.60535 14.60532 16.78944 -0.026103 -0.060730 -0.014912 0.13132 21.08784 13.33586 -0.002387 -0.000673 0.011694 7.37856 4.21318 12.30418 -0.015669 -0.019379 -0.008682 -0.11230 15.28313 20.60816 -0.017343 -0.016767 0.054597 6.24380 13.07738 16.99711 0.016472 0.057641 -0.013570 1.07082 20.95072 8.95609 0.015527 -0.000683 0.010925 5.06257 17.49568 16.90066 0.039008 -0.019702 -0.021993 1.59826 19.90077 7.90134 -0.010971 0.006801 0.012122 3.61860 17.99506 17.27533 -0.027823 0.031340 0.017912 6.81058 1.53971 13.77107 0.012997 0.014368 0.004917 7.36934 0.07095 13.72472 0.009051 -0.043513 0.031958 6.12518 6.45979 18.42144 0.023423 0.008863 0.013488 0.98246 8.73074 19.99466 -0.005693 -0.074380 -0.042319 5.92166 8.04103 18.42755 0.018105 0.029081 0.005400 1.32042 7.11115 19.89660 0.037431 0.028788 0.002397 1.67195 2.20541 17.74044 0.059127 0.049715 0.036244 0.86050 1.57018 16.52899 -0.010088 -0.005855 -0.021456 3.51559 22.91355 17.92732 0.235266 -0.156483 -0.020893 4.96721 22.83348 18.53346 -0.295295 0.008997 -0.157962 -1.49696 24.34292 15.41633 -0.046985 -0.013767 0.011314 -0.33878 25.34304 15.06353 0.024462 0.060711 0.014215 7.65991 1.87237 16.78944 -0.026103 -0.060730 -0.014912 7.29836 0.34443 16.99711 0.016472 0.057641 -0.013570 6.11713 4.76272 16.90066 0.039008 -0.019702 -0.021993 4.67316 5.26211 17.27533 -0.027823 0.031340 0.017912 8.85612 7.91367 9.18046 -0.012951 0.008486 0.001515 4.74517 9.93332 10.32057 -0.019888 -0.008193 -0.039568 5.81677 6.64155 14.14311 0.008199 0.003412 -0.021896 1.89493 19.03367 11.15945 -0.006598 -0.008624 0.018971 5.77671 2.55837 18.93372 -0.003402 -0.012266 -0.002281 7.80156 20.64663 9.18046 -0.012951 0.008486 0.001515 -0.78357 17.42459 16.67537 0.001008 0.001474 -0.017076 3.69061 22.66628 10.32057 -0.019888 -0.008193 -0.039568 2.82063 15.67838 15.36160 -0.020722 0.001802 -0.010575 4.76221 19.37450 14.14311 0.008199 0.003412 -0.021896 2.94949 6.30072 11.15945 -0.006598 -0.008624 0.018971 4.72215 15.29132 18.93372 -0.003402 -0.012266 -0.002281 1.85857 12.69250 19.00857 -0.004338 -0.012513 -0.016926 0.27099 4.69164 16.67537 0.001008 0.001474 -0.017076 3.87518 2.94542 15.36160 -0.020722 0.001802 -0.010575 0.80401 25.42546 19.00857 -0.004338 -0.012513 -0.016926 1.63551 9.73108 10.32787 -0.007832 0.011452 0.002061 7.72660 10.27852 11.22930 -0.002189 0.017218 0.008612 3.08355 5.99106 15.64718 -0.023348 0.015824 0.024141 4.66020 19.65893 9.60632 -0.008364 0.018759 -0.002707 2.84319 3.59855 18.37733 0.036816 -0.012180 0.016038 0.58095 22.46403 10.32787 -0.007832 0.011452 0.002061 5.98188 16.18045 15.53734 -0.009078 -0.006854 -0.010221 6.67204 23.01147 11.22930 -0.002189 0.017218 0.008612 -0.13932 14.93394 14.51881 -0.000368 -0.006676 -0.018165 2.02900 18.72401 15.64718 -0.023348 0.015824 0.024141 5.71476 6.92598 9.60632 -0.008364 0.018759 -0.002707 1.78863 16.33150 18.37733 0.036816 -0.012180 0.016038 4.58789 12.04989 20.04765 0.017797 -0.005089 -0.000234 7.03644 3.44749 15.53734 -0.009078 -0.006854 -0.010221 0.91524 2.20098 14.51881 -0.000368 -0.006676 -0.018165 3.53333 24.78284 20.04765 0.017797 -0.005089 -0.000234 ----------------------------------------------------------------------------------- total drift: -0.058056 -0.027099 -0.049766 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8745070363 eV energy without entropy= -1371.8745070363 energy(sigma->0) = -1371.87450704 d Force = 0.1671532E-02[-0.444E-02, 0.779E-02] d Energy = 0.2159690E-02-0.488E-03 d Force =-0.5378908E+01[-0.481E+01,-0.595E+01] d Ewald =-0.5376329E+01-0.258E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6452654E-02 (-0.3856082E+00) number of electron 1119.9999998 magnetization augmentation part 70.0529874 magnetization free energy = -0.135113833390E+04 energy without entropy= -0.135113833390E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7731015E-02 (-0.7983614E-02) number of electron 1119.9999998 magnetization augmentation part 70.0523219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9401 0.9401 free energy = -0.135114606491E+04 energy without entropy= -0.135114606491E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1460309E-03 (-0.1606906E-03) number of electron 1119.9999998 magnetization augmentation part 70.0522776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4260 1.0196 1.8324 free energy = -0.135114591888E+04 energy without entropy= -0.135114591888E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6540875E-04 (-0.1309816E-03) number of electron 1119.9999998 magnetization augmentation part 70.0527654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 2.1621 0.9449 0.9449 free energy = -0.135114598429E+04 energy without entropy= -0.135114598429E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.2501489E-05 (-0.2337179E-04) number of electron 1119.9999998 magnetization augmentation part 70.0524581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3586 2.4897 1.0535 1.0535 0.8375 free energy = -0.135114598679E+04 energy without entropy= -0.135114598679E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9362469E-05 (-0.6480591E-05) number of electron 1119.9999998 magnetization augmentation part 70.0524581 magnetization free energy = -0.135114599615E+04 energy without entropy= -0.135114599615E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3335 2 -42.7095 3 -43.3335 4 -42.7708 5 -42.8887 6 -42.9682 7 -42.7382 8 -42.7095 9 -42.5939 10 -42.7708 11 -42.8887 12 -42.9703 13 -42.9682 14 -42.7382 15 -42.5939 16 -42.9703 17 -98.0521 18 -98.7661 19 -98.7142 20 -98.1346 21 -98.0521 22 -98.5240 23 -98.7676 24 -98.7661 25 -98.7142 26 -98.1346 27 -98.8124 28 -98.5240 29 -98.7676 30 -98.5755 31 -98.8124 32 -98.5755 33 -77.6807 34 -77.8873 35 -77.8738 36 -77.1696 37 -78.8671 38 -77.6807 39 -78.0866 40 -78.4484 41 -78.2601 42 -78.4376 43 -77.6511 44 -78.2949 45 -78.3760 46 -77.4527 47 -78.3749 48 -78.0223 49 -77.9810 50 -77.8873 51 -78.2654 52 -78.3484 53 -77.8738 54 -78.1773 55 -78.5167 56 -78.3077 57 -78.2911 58 -77.8049 59 -77.1696 60 -77.8419 61 -78.0762 62 -78.5593 63 -78.5776 64 -78.8096 65 -78.5691 66 -78.4846 67 -78.3837 68 -78.1895 69 -78.8671 70 -78.8040 71 -79.1577 72 -78.5723 73 -78.6587 74 -78.8911 75 -78.1761 76 -78.0866 77 -78.4484 78 -78.2021 79 -78.2601 80 -78.4376 81 -77.6511 82 -78.4220 83 -78.2949 84 -78.3760 85 -77.4527 86 -78.3251 87 -78.3749 88 -78.0223 89 -77.9810 90 -78.4028 91 -78.2654 92 -78.3484 93 -78.1834 94 -78.1773 95 -78.5167 96 -78.2759 97 -78.3077 98 -78.2911 99 -77.8049 100 -78.2934 101 -77.8419 102 -78.0762 103 -77.9139 104 -78.5593 105 -78.8465 106 -78.3753 107 -78.8754 108 -78.5776 109 -78.8096 110 -78.5691 111 -78.7452 112 -78.4846 113 -78.3837 114 -78.1895 115 -79.2127 116 -78.8040 117 -79.1577 118 -79.1546 119 -78.5723 120 -78.6587 121 -78.8911 122 -78.6352 123 -78.1761 124 -78.6477 125 -78.2021 126 -78.4220 127 -78.3251 128 -78.4028 129 -78.1834 130 -78.2759 131 -78.2934 132 -77.9139 133 -78.8465 134 -78.3753 135 -78.8754 136 -78.7452 137 -79.2127 138 -79.1546 139 -78.6352 140 -78.6477 141 -42.6385 142 -42.1709 143 -41.8677 144 -42.2046 145 -41.8437 146 -42.0531 147 -41.3004 148 -41.5999 149 -42.3390 150 -42.3778 151 -41.7626 152 -41.8004 153 -41.8139 154 -42.0859 155 -41.7366 156 -41.2856 157 -42.6385 158 -42.0368 159 -42.3611 160 -42.1709 161 -42.0841 162 -42.4272 163 -41.6029 164 -42.1158 165 -42.8376 166 -42.1317 167 -42.0882 168 -41.8215 169 -41.6489 170 -42.2911 171 -41.8677 172 -42.6201 173 -42.2046 174 -42.2950 175 -41.4245 176 -43.0262 177 -42.0281 178 -40.9359 179 -41.8437 180 -42.0531 181 -41.3004 182 -41.8475 183 -41.5999 184 -42.3390 185 -42.3778 186 -42.3060 187 -41.7626 188 -41.8004 189 -41.8139 190 -42.5223 191 -42.0859 192 -41.7366 193 -41.2856 194 -42.6235 195 -42.0368 196 -42.3611 197 -42.6104 198 -42.0841 199 -42.4272 200 -42.7880 201 -41.6029 202 -42.1158 203 -42.8376 204 -42.1561 205 -42.1317 206 -42.0882 207 -41.8215 208 -41.9311 209 -41.6489 210 -42.2069 211 -42.2911 212 -42.2427 213 -42.6201 214 -42.2950 215 -41.4245 216 -43.0262 217 -42.0281 218 -40.9359 219 -41.8475 220 -42.3060 221 -42.5223 222 -42.6235 223 -42.6104 224 -42.7880 225 -42.1561 226 -41.9311 227 -42.2069 228 -42.2427 229 -39.1724 230 -38.5590 231 -38.7448 232 -38.6817 233 -38.7748 234 -39.1724 235 -38.9968 236 -38.5590 237 -38.7700 238 -38.7448 239 -38.6817 240 -38.7748 241 -38.7882 242 -38.9968 243 -38.7700 244 -38.7882 245 -96.5169 246 -96.3857 247 -96.9714 248 -96.6664 249 -96.7387 250 -96.5169 251 -97.3882 252 -96.3857 253 -97.2118 254 -96.9714 255 -96.6664 256 -96.7387 257 -96.0239 258 -97.3882 259 -97.2118 260 -96.0239 E-fermi : -3.3406 XC(G=0): -4.1981 alpha+bet : -3.4415 Fermi energy: -3.3405644418 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8785 2.00000 2 -31.8785 2.00000 3 -31.7177 2.00000 4 -31.7177 2.00000 5 -31.5203 2.00000 6 -31.5203 2.00000 7 -31.5064 2.00000 8 -31.5064 2.00000 9 -31.4995 2.00000 10 -31.4995 2.00000 11 -31.4726 2.00000 12 -31.4726 2.00000 13 -31.4004 2.00000 14 -31.4004 2.00000 15 -31.2800 2.00000 16 -31.2800 2.00000 17 -27.2040 2.00000 18 -27.2040 2.00000 19 -27.1870 2.00000 20 -27.1869 2.00000 21 -27.1430 2.00000 22 -27.1430 2.00000 23 -27.0500 2.00000 24 -27.0500 2.00000 25 -26.9767 2.00000 26 -26.9767 2.00000 27 -26.8547 2.00000 28 -26.8547 2.00000 29 -26.4752 2.00000 30 -26.4752 2.00000 31 -26.3830 2.00000 32 -26.3830 2.00000 33 -23.8484 2.00000 34 -23.8483 2.00000 35 -23.8334 2.00000 36 -23.8334 2.00000 37 -23.7884 2.00000 38 -23.7884 2.00000 39 -23.6912 2.00000 40 -23.6911 2.00000 41 -23.6096 2.00000 42 -23.6095 2.00000 43 -23.5395 2.00000 44 -23.5388 2.00000 45 -23.5006 2.00000 46 -23.5003 2.00000 47 -23.4808 2.00000 48 -23.4806 2.00000 49 -23.4200 2.00000 50 -23.4172 2.00000 51 -23.4138 2.00000 52 -23.4119 2.00000 53 -23.3693 2.00000 54 -23.3686 2.00000 55 -23.3369 2.00000 56 -23.3364 2.00000 57 -23.2977 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-0.000396 0.014381 5.01725 17.65797 8.77653 0.043560 -0.074945 -0.009355 2.56628 5.46951 19.68903 -0.031227 0.022903 0.035415 1.76362 8.27673 17.86337 -0.044944 0.002439 0.015213 6.43562 17.29907 8.25741 -0.002631 -0.003340 0.001257 1.40901 5.30383 20.69414 0.031106 0.023692 -0.029730 8.61017 0.55054 10.65074 0.065032 0.026101 0.002786 7.49772 10.71214 13.34074 0.011667 0.005340 0.009650 -0.96321 15.16534 11.23798 0.001618 -0.026108 0.006086 7.05656 0.26332 10.60790 -0.056182 -0.009888 0.004306 5.98742 10.91074 13.56617 -0.029226 -0.006143 0.000787 -0.12917 14.44674 12.41161 0.009535 -0.000914 0.022468 1.02427 8.51583 11.78880 0.029604 0.010091 -0.017881 6.72397 17.00931 13.82408 0.000396 -0.002786 0.009997 0.61709 1.12432 21.17549 0.023581 0.070440 -0.012226 1.18691 8.35337 13.33616 -0.000843 0.000641 0.015033 6.32509 16.94511 12.30363 -0.013574 -0.018213 -0.005799 0.94333 2.55079 20.60746 -0.014948 -0.013516 0.047156 2.12634 8.21697 8.95732 0.014802 -0.001740 0.009765 2.65539 7.16780 7.90270 -0.009928 0.006121 0.010030 0.59031 24.33608 11.62865 -0.001821 0.014682 0.033501 5.75799 14.27098 13.77146 0.011684 0.010570 0.003516 0.25994 24.44079 13.15733 0.036487 0.014501 -0.050424 6.31382 12.80071 13.72612 0.002023 -0.035417 0.025657 5.07133 19.19181 18.42175 0.019326 0.008280 0.013612 -0.07231 21.46507 19.99076 -0.004633 -0.056918 -0.032733 4.86386 20.77253 18.42963 0.016991 0.023879 0.004245 0.26520 19.84565 19.89652 0.030738 0.029070 -0.000819 5.89244 19.82048 11.24134 0.016225 0.006917 -0.008410 1.85365 5.50357 14.07638 -0.009537 -0.044097 -0.014535 6.08627 13.18381 20.52739 -0.009342 -0.023662 -0.012526 0.61819 14.93978 17.74244 0.037921 0.023999 0.025475 6.60994 21.10405 11.83542 -0.006568 -0.038417 0.001501 1.09030 4.19283 13.62183 0.013656 0.000923 0.009394 6.57429 14.67622 20.95697 0.000428 0.038381 0.019207 -0.19288 14.30396 16.52932 -0.006885 -0.006891 -0.008328 1.56382 20.46615 16.64122 0.015332 -0.000396 0.014381 6.07181 4.92502 8.77653 0.043560 -0.074945 -0.009355 1.51172 18.20246 19.68903 -0.031227 0.022903 0.035415 4.58284 10.19122 17.94691 0.162669 -0.128461 -0.022129 0.70906 21.00968 17.86337 -0.044944 0.002439 0.015213 7.49018 4.56612 8.25741 -0.002631 -0.003340 0.001257 0.35445 18.03679 20.69414 0.031106 0.023692 -0.029730 6.03827 10.08874 18.53065 -0.241458 0.026175 -0.110641 6.44316 23.44509 13.34074 0.011667 0.005340 0.009650 0.09134 2.43238 11.23798 0.001618 -0.026108 0.006086 -0.44476 11.60780 15.41241 -0.039712 -0.011732 0.009501 4.93286 23.64369 13.56617 -0.029226 -0.006143 0.000787 0.92538 1.71379 12.41161 0.009535 -0.000914 0.022468 0.71271 12.61002 15.06179 0.019050 0.043914 0.013284 -0.03029 21.24878 11.78880 0.029604 0.010091 -0.017881 7.77853 4.27635 13.82408 0.000396 -0.002786 0.009997 -0.43747 13.85727 21.17549 0.023581 0.070440 -0.012226 6.60396 14.60370 16.78940 -0.023452 -0.059200 -0.011155 0.13235 21.08633 13.33616 -0.000843 0.000641 0.015033 7.37965 4.21215 12.30363 -0.013574 -0.018213 -0.005799 -0.11123 15.28374 20.60746 -0.014948 -0.013516 0.047156 6.24220 13.07680 16.99893 0.014180 0.050364 -0.013629 1.07179 20.94993 8.95732 0.014802 -0.001740 0.009765 5.06269 17.49461 16.89994 0.027715 -0.014090 -0.012320 1.60083 19.90075 7.90270 -0.009928 0.006121 0.010030 3.61873 17.99455 17.27693 -0.028311 0.029375 0.013509 6.81255 1.53802 13.77146 0.011684 0.010570 0.003516 7.36838 0.06775 13.72612 0.002023 -0.035417 0.025657 6.12589 6.45886 18.42175 0.019326 0.008280 0.013612 0.98224 8.73212 19.99076 -0.004633 -0.056918 -0.032733 5.91842 8.03957 18.42963 0.016991 0.023879 0.004245 1.31976 7.11269 19.89652 0.030738 0.029070 -0.000819 1.67275 2.20682 17.74244 0.037921 0.023999 0.025475 0.86168 1.57100 16.52932 -0.006885 -0.006891 -0.008328 3.52828 22.92417 17.94691 0.162669 -0.128461 -0.022129 4.98371 22.82170 18.53065 -0.241458 0.026175 -0.110641 -1.49932 24.34075 15.41241 -0.039712 -0.011732 0.009501 -0.34185 25.34297 15.06179 0.019050 0.043914 0.013284 7.65852 1.87074 16.78940 -0.023452 -0.059200 -0.011155 7.29675 0.34385 16.99893 0.014180 0.050364 -0.013629 6.11725 4.76166 16.89994 0.027715 -0.014090 -0.012320 4.67328 5.26159 17.27693 -0.028311 0.029375 0.013509 8.85613 7.91434 9.18017 -0.012029 0.007057 0.001184 4.74426 9.93289 10.31924 -0.018659 -0.007992 -0.034898 5.81580 6.64232 14.14133 0.008028 0.002593 -0.021099 1.89566 19.03265 11.15989 -0.005898 -0.008750 0.018200 5.77659 2.55760 18.93377 -0.003963 -0.011800 -0.002447 7.80158 20.64729 9.18017 -0.012029 0.007057 0.001184 -0.78454 17.42455 16.67477 0.001266 0.001985 -0.016146 3.68970 22.66585 10.31924 -0.018659 -0.007992 -0.034898 2.81936 15.67869 15.36036 -0.019797 0.003045 -0.009079 4.76124 19.37528 14.14133 0.008028 0.002593 -0.021099 2.95022 6.29970 11.15989 -0.005898 -0.008750 0.018200 4.72203 15.29055 18.93377 -0.003963 -0.011800 -0.002447 1.85726 12.69229 19.00784 -0.002354 -0.010703 -0.016063 0.27002 4.69159 16.67477 0.001266 0.001985 -0.016146 3.87392 2.94574 15.36036 -0.019797 0.003045 -0.009079 0.80270 25.42524 19.00784 -0.002354 -0.010703 -0.016063 1.63504 9.73081 10.32831 -0.008472 0.009374 0.002065 7.72524 10.27797 11.23030 -0.002205 0.017183 0.006565 3.08246 5.99171 15.64771 -0.021597 0.013811 0.021720 4.66046 19.65918 9.60593 -0.008673 0.018705 -0.002902 2.84413 3.59935 18.37856 0.033738 -0.013537 0.013681 0.58048 22.46377 10.32831 -0.008472 0.009374 0.002065 5.98088 16.17910 15.53666 -0.008284 -0.006589 -0.010353 6.67068 23.01092 11.23030 -0.002205 0.017183 0.006565 -0.14004 14.93213 14.51905 -0.000905 -0.008073 -0.016917 2.02790 18.72466 15.64771 -0.021597 0.013811 0.021720 5.71502 6.92623 9.60593 -0.008673 0.018705 -0.002902 1.78957 16.33230 18.37856 0.033738 -0.013537 0.013681 4.58698 12.04976 20.04575 0.015468 -0.003164 -0.000546 7.03544 3.44614 15.53666 -0.008284 -0.006589 -0.010353 0.91452 2.19918 14.51905 -0.000905 -0.008073 -0.016917 3.53243 24.78271 20.04575 0.015468 -0.003164 -0.000546 ----------------------------------------------------------------------------------- total drift: -0.050503 -0.034490 -0.035509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8752863704 eV energy without entropy= -1371.8752863704 energy(sigma->0) = -1371.87528637 d Force = 0.6374407E-03[-0.339E-03, 0.161E-02] d Energy = 0.7793340E-03-0.142E-03 d Force = 0.1821423E+01[ 0.190E+01, 0.175E+01] d Ewald = 0.1821258E+01 0.166E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4107351E-05 (-0.1470639E+00) number of electron 1120.0000002 magnetization augmentation part 70.0520454 magnetization free energy = -0.135114599090E+04 energy without entropy= -0.135114599090E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2920472E-02 (-0.3020551E-02) number of electron 1120.0000002 magnetization augmentation part 70.0521563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9170 0.9170 free energy = -0.135114891137E+04 energy without entropy= -0.135114891137E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5591552E-04 (-0.5743538E-04) number of electron 1120.0000002 magnetization augmentation part 70.0519308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 1.0453 1.7291 free energy = -0.135114885546E+04 energy without entropy= -0.135114885546E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2241285E-04 (-0.5102324E-04) number of electron 1120.0000002 magnetization augmentation part 70.0517744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 2.1102 0.9516 0.9516 free energy = -0.135114887787E+04 energy without entropy= -0.135114887787E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.9295472E-06 (-0.8833279E-05) number of electron 1120.0000002 magnetization augmentation part 70.0517744 magnetization free energy = -0.135114887880E+04 energy without entropy= -0.135114887880E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3328 2 -42.7098 3 -43.3328 4 -42.7719 5 -42.8880 6 -42.9663 7 -42.7401 8 -42.7098 9 -42.5944 10 -42.7719 11 -42.8880 12 -42.9704 13 -42.9663 14 -42.7401 15 -42.5944 16 -42.9704 17 -98.0527 18 -98.7664 19 -98.7144 20 -98.1346 21 -98.0527 22 -98.5248 23 -98.7671 24 -98.7664 25 -98.7144 26 -98.1346 27 -98.8103 28 -98.5248 29 -98.7671 30 -98.5775 31 -98.8103 32 -98.5775 33 -77.6789 34 -77.8900 35 -77.8729 36 -77.1723 37 -78.8663 38 -77.6789 39 -78.0859 40 -78.4481 41 -78.2624 42 -78.4371 43 -77.6515 44 -78.2938 45 -78.3752 46 -77.4524 47 -78.3740 48 -78.0238 49 -77.9789 50 -77.8900 51 -78.2658 52 -78.3489 53 -77.8729 54 -78.1783 55 -78.5160 56 -78.3087 57 -78.2916 58 -77.8057 59 -77.1723 60 -77.8437 61 -78.0751 62 -78.5603 63 -78.5782 64 -78.8088 65 -78.5691 66 -78.4877 67 -78.3831 68 -78.1889 69 -78.8663 70 -78.8044 71 -79.1561 72 -78.5732 73 -78.6584 74 -78.8902 75 -78.1767 76 -78.0859 77 -78.4481 78 -78.2056 79 -78.2624 80 -78.4371 81 -77.6515 82 -78.4211 83 -78.2938 84 -78.3752 85 -77.4524 86 -78.3232 87 -78.3740 88 -78.0238 89 -77.9789 90 -78.3974 91 -78.2658 92 -78.3489 93 -78.1852 94 -78.1783 95 -78.5160 96 -78.2784 97 -78.3087 98 -78.2916 99 -77.8057 100 -78.2917 101 -77.8437 102 -78.0751 103 -77.9145 104 -78.5603 105 -78.8478 106 -78.3722 107 -78.8745 108 -78.5782 109 -78.8088 110 -78.5691 111 -78.7468 112 -78.4877 113 -78.3831 114 -78.1889 115 -79.2130 116 -78.8044 117 -79.1561 118 -79.1551 119 -78.5732 120 -78.6584 121 -78.8902 122 -78.6353 123 -78.1767 124 -78.6477 125 -78.2056 126 -78.4211 127 -78.3232 128 -78.3974 129 -78.1852 130 -78.2784 131 -78.2917 132 -77.9145 133 -78.8478 134 -78.3722 135 -78.8745 136 -78.7468 137 -79.2130 138 -79.1551 139 -78.6353 140 -78.6477 141 -42.6373 142 -42.1675 143 -41.8693 144 -42.2061 145 -41.8400 146 -42.0529 147 -41.3005 148 -41.6024 149 -42.3376 150 -42.3802 151 -41.7628 152 -41.8032 153 -41.8111 154 -42.0881 155 -41.7337 156 -41.2865 157 -42.6373 158 -42.0363 159 -42.3581 160 -42.1675 161 -42.0860 162 -42.4279 163 -41.6040 164 -42.1155 165 -42.8368 166 -42.1315 167 -42.0879 168 -41.8193 169 -41.6488 170 -42.2930 171 -41.8693 172 -42.6207 173 -42.2061 174 -42.2975 175 -41.4230 176 -43.0266 177 -42.0240 178 -40.9357 179 -41.8400 180 -42.0529 181 -41.3005 182 -41.8542 183 -41.6024 184 -42.3376 185 -42.3802 186 -42.3093 187 -41.7628 188 -41.8032 189 -41.8111 190 -42.5211 191 -42.0881 192 -41.7337 193 -41.2865 194 -42.6258 195 -42.0363 196 -42.3581 197 -42.6088 198 -42.0860 199 -42.4279 200 -42.7875 201 -41.6040 202 -42.1155 203 -42.8368 204 -42.1567 205 -42.1315 206 -42.0879 207 -41.8193 208 -41.9309 209 -41.6488 210 -42.2092 211 -42.2930 212 -42.2409 213 -42.6207 214 -42.2975 215 -41.4230 216 -43.0266 217 -42.0240 218 -40.9357 219 -41.8542 220 -42.3093 221 -42.5211 222 -42.6258 223 -42.6088 224 -42.7875 225 -42.1567 226 -41.9309 227 -42.2092 228 -42.2409 229 -39.1725 230 -38.5601 231 -38.7451 232 -38.6819 233 -38.7754 234 -39.1725 235 -38.9958 236 -38.5601 237 -38.7703 238 -38.7451 239 -38.6819 240 -38.7754 241 -38.7888 242 -38.9958 243 -38.7703 244 -38.7888 245 -96.5168 246 -96.3867 247 -96.9730 248 -96.6667 249 -96.7389 250 -96.5168 251 -97.3887 252 -96.3867 253 -97.2105 254 -96.9730 255 -96.6667 256 -96.7389 257 -96.0221 258 -97.3887 259 -97.2105 260 -96.0221 E-fermi : -3.3409 XC(G=0): -4.1981 alpha+bet : -3.4415 Fermi energy: -3.3409246203 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8787 2.00000 2 -31.8787 2.00000 3 -31.7168 2.00000 4 -31.7168 2.00000 5 -31.5208 2.00000 6 -31.5208 2.00000 7 -31.5067 2.00000 8 -31.5067 2.00000 9 -31.5000 2.00000 10 -31.5000 2.00000 11 -31.4729 2.00000 12 -31.4729 2.00000 13 -31.4006 2.00000 14 -31.4006 2.00000 15 -31.2811 2.00000 16 -31.2811 2.00000 17 -27.2027 2.00000 18 -27.2027 2.00000 19 -27.1864 2.00000 20 -27.1864 2.00000 21 -27.1417 2.00000 22 -27.1417 2.00000 23 -27.0502 2.00000 24 -27.0502 2.00000 25 -26.9782 2.00000 26 -26.9782 2.00000 27 -26.8548 2.00000 28 -26.8548 2.00000 29 -26.4735 2.00000 30 -26.4735 2.00000 31 -26.3834 2.00000 32 -26.3834 2.00000 33 -23.8467 2.00000 34 -23.8466 2.00000 35 -23.8327 2.00000 36 -23.8327 2.00000 37 -23.7872 2.00000 38 -23.7871 2.00000 39 -23.6919 2.00000 40 -23.6919 2.00000 41 -23.6084 2.00000 42 -23.6084 2.00000 43 -23.5389 2.00000 44 -23.5382 2.00000 45 -23.4993 2.00000 46 -23.4990 2.00000 47 -23.4802 2.00000 48 -23.4800 2.00000 49 -23.4212 2.00000 50 -23.4180 2.00000 51 -23.4157 2.00000 52 -23.4133 2.00000 53 -23.3689 2.00000 54 -23.3682 2.00000 55 -23.3382 2.00000 56 -23.3377 2.00000 57 -23.2990 2.00000 58 -23.2989 2.00000 59 -23.2198 2.00000 60 -23.2193 2.00000 61 -23.1866 2.00000 62 -23.1861 2.00000 63 -23.1657 2.00000 64 -23.1657 2.00000 65 -23.1419 2.00000 66 -23.1418 2.00000 67 -23.1221 2.00000 68 -23.1221 2.00000 69 -23.1034 2.00000 70 -23.1033 2.00000 71 -23.0140 2.00000 72 -23.0137 2.00000 73 -22.9854 2.00000 74 -22.9847 2.00000 75 -22.9738 2.00000 76 -22.9721 2.00000 77 -22.9606 2.00000 78 -22.9590 2.00000 79 -22.9584 2.00000 80 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0.737E+00 -.639E-01 0.604E-03 0.879E-03 0.106E-02 ----------------------------------------------------------------------------------------------- 0.149E+03 -.112E+03 -.904E+02 0.131E-11 0.159E-11 0.134E-10 -.149E+03 0.112E+03 0.904E+02 0.608E-01 0.927E-02 -.450E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.33103 15.12952 10.27974 0.025618 -0.041771 -0.017762 -0.39801 6.27178 12.68525 0.004732 -0.017198 -0.028221 2.38559 2.39657 10.27974 0.025618 -0.041771 -0.017762 1.56073 10.08554 16.00421 -0.053849 0.026443 -0.038830 5.84988 15.36743 9.78875 -0.011117 0.081755 -0.036060 8.45621 7.56215 18.84292 -0.042885 0.008738 -0.037930 3.72611 12.76971 12.82092 -0.027157 0.006794 0.016598 -1.45257 19.00474 12.68525 0.004732 -0.017198 -0.028221 8.10206 13.96902 18.89475 -0.025023 -0.016037 -0.067091 0.50618 22.81849 16.00421 -0.053849 0.026443 -0.038830 6.90444 2.63448 9.78875 -0.011117 0.081755 -0.036060 6.28145 10.21676 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10.60737 -0.052062 -0.005923 0.002397 5.98818 10.91204 13.56615 -0.031510 -0.006897 -0.000054 -0.12924 14.44672 12.41100 0.009055 -0.002476 0.026496 1.02305 8.51720 11.78863 0.031237 0.012065 -0.020767 6.72382 17.00977 13.82422 0.000896 -0.002525 0.009687 0.61715 1.12253 21.17471 0.024272 0.074354 -0.011454 1.18626 8.35432 13.33602 -0.002672 -0.001870 0.010444 6.32437 16.94569 12.30395 -0.013382 -0.017959 -0.006159 0.94261 2.55036 20.60805 -0.015097 -0.019168 0.048869 2.12579 8.21746 8.95658 0.014880 -0.003090 0.009643 2.65376 7.16783 7.90189 -0.006418 0.005671 0.006681 0.58991 24.33584 11.62932 -0.002660 0.013135 0.031177 5.75680 14.27206 13.77123 0.012149 0.011011 0.003210 0.25860 24.44152 13.15777 0.035794 0.012854 -0.048688 6.31442 12.80259 13.72533 0.001956 -0.035958 0.025740 5.07095 19.19242 18.42160 0.021845 0.009637 0.013656 -0.07219 21.46403 19.99308 -0.001247 -0.052755 -0.030143 4.86593 20.77351 18.42835 0.016590 0.027814 0.004113 0.26571 19.84478 19.89656 0.033023 0.030032 0.000699 5.89153 19.82037 11.24193 0.024882 0.011591 -0.000329 1.85370 5.50496 14.07624 -0.009543 -0.045578 -0.014184 6.08645 13.18379 20.52704 -0.015463 -0.030873 -0.011998 0.61782 14.93898 17.74127 0.047193 0.035281 0.030464 6.60957 21.10417 11.83549 -0.006584 -0.035411 0.001197 1.09054 4.19392 13.62195 0.014774 0.004414 0.008826 6.57435 14.67553 20.95709 0.000753 0.042341 0.021017 -0.19363 14.30342 16.52909 -0.008585 -0.005930 -0.016290 1.56480 20.46562 16.63992 0.015614 -0.000509 0.016388 6.07208 4.92493 8.77680 0.035252 -0.067273 -0.005302 1.51163 18.20077 19.68834 -0.033867 0.025581 0.038617 4.57545 10.18419 17.93463 0.167384 -0.127211 -0.016554 0.71250 21.00925 17.86396 -0.045554 0.003105 0.014098 7.49017 4.56575 8.25791 -0.010563 -0.008631 0.002620 0.35527 18.03578 20.69477 0.030305 0.024735 -0.031285 6.02722 10.09617 18.53205 -0.251293 0.028935 -0.111489 6.44352 23.44566 13.33954 0.013672 0.005381 0.008454 0.09082 2.43139 11.23726 0.004351 -0.029508 0.006286 -0.44342 11.60911 15.41489 -0.035969 -0.013105 0.007486 4.93362 23.64499 13.56615 -0.031510 -0.006897 -0.000054 0.92532 1.71377 12.41100 0.009055 -0.002476 0.026496 0.71468 12.61020 15.06291 0.019070 0.039682 0.013353 -0.03151 21.25016 11.78863 0.031237 0.012065 -0.020767 7.77838 4.27681 13.82422 0.000896 -0.002525 0.009687 -0.43741 13.85548 21.17471 0.024272 0.074354 -0.011454 6.60475 14.60452 16.78939 -0.023923 -0.057800 -0.012579 0.13171 21.08727 13.33602 -0.002672 -0.001870 0.010444 7.37893 4.21274 12.30395 -0.013382 -0.017959 -0.006159 -0.11195 15.28332 20.60805 -0.015097 -0.019168 0.048869 6.24324 13.07733 16.99775 0.016110 0.053567 -0.011324 1.07123 20.95042 8.95658 0.014880 -0.003090 0.009643 5.06270 17.49523 16.90035 0.032114 -0.016222 -0.016232 1.59920 19.90078 7.90189 -0.006418 0.005671 0.006681 3.61856 17.99496 17.27597 -0.023843 0.029642 0.016908 6.81136 1.53911 13.77123 0.012149 0.011011 0.003210 7.36898 0.06963 13.72533 0.001956 -0.035958 0.025740 6.12551 6.45947 18.42160 0.021845 0.009637 0.013656 0.98237 8.73108 19.99308 -0.001247 -0.052755 -0.030143 5.92049 8.04056 18.42835 0.016590 0.027814 0.004113 1.32027 7.11183 19.89656 0.033023 0.030032 0.000699 1.67237 2.20602 17.74127 0.047193 0.035281 0.030464 0.86092 1.57046 16.52909 -0.008585 -0.005930 -0.016290 3.52090 22.91714 17.93463 0.167384 -0.127211 -0.016554 4.97266 22.82912 18.53205 -0.251293 0.028935 -0.111489 -1.49798 24.34207 15.41489 -0.035969 -0.013105 0.007486 -0.33987 25.34315 15.06291 0.019070 0.039682 0.013353 7.65931 1.87157 16.78939 -0.023923 -0.057800 -0.012579 7.29780 0.34437 16.99775 0.016110 0.053567 -0.011324 6.11726 4.76227 16.90035 0.032114 -0.016222 -0.016232 4.67311 5.26201 17.27597 -0.023843 0.029642 0.016908 8.85609 7.91395 9.18035 -0.012441 0.007942 0.001196 4.74477 9.93314 10.31996 -0.018899 -0.008114 -0.036900 5.81643 6.64185 14.14237 0.008056 0.003336 -0.021522 1.89519 19.03326 11.15967 -0.006398 -0.009231 0.018132 5.77665 2.55804 18.93373 -0.003545 -0.011976 -0.002378 7.80153 20.64690 9.18035 -0.012441 0.007942 0.001196 -0.78393 17.42458 16.67509 0.000731 0.001994 -0.015847 3.69021 22.66609 10.31996 -0.018899 -0.008114 -0.036900 2.82009 15.67850 15.36110 -0.020404 0.002141 -0.009824 4.76187 19.37480 14.14237 0.008056 0.003336 -0.021522 2.94975 6.30031 11.15967 -0.006398 -0.009231 0.018132 4.72209 15.29099 18.93373 -0.003545 -0.011976 -0.002378 1.85807 12.69239 19.00824 -0.003044 -0.011836 -0.016209 0.27063 4.69163 16.67509 0.000731 0.001994 -0.015847 3.87465 2.94555 15.36110 -0.020404 0.002141 -0.009824 0.80351 25.42534 19.00824 -0.003044 -0.011836 -0.016209 1.63531 9.73101 10.32804 -0.007558 0.010356 0.002002 7.72608 10.27837 11.22970 -0.002227 0.017281 0.007154 3.08307 5.99135 15.64745 -0.022461 0.014884 0.022948 4.66027 19.65908 9.60616 -0.008011 0.019523 -0.002086 2.84366 3.59881 18.37784 0.034920 -0.012932 0.014924 0.58075 22.46396 10.32804 -0.007558 0.010356 0.002002 5.98148 16.17992 15.53705 -0.008338 -0.007047 -0.010266 6.67152 23.01132 11.22970 -0.002227 0.017281 0.007154 -0.13959 14.93323 14.51885 -0.000879 -0.008810 -0.017168 2.02851 18.72430 15.64745 -0.022461 0.014884 0.022948 5.71483 6.92613 9.60616 -0.008011 0.019523 -0.002086 1.78910 16.33176 18.37784 0.034920 -0.012932 0.014924 4.58760 12.04983 20.04693 0.017017 -0.004195 0.000506 7.03604 3.44696 15.53705 -0.008338 -0.007047 -0.010266 0.91496 2.20028 14.51885 -0.000879 -0.008810 -0.017168 3.53304 24.78278 20.04693 0.017017 -0.004195 0.000506 ----------------------------------------------------------------------------------- total drift: -0.052466 -0.031732 -0.037947 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8784716605 eV energy without entropy= -1371.8784716605 energy(sigma->0) = -1371.87847166 d Force = 0.3220271E-02[ 0.309E-02, 0.335E-02] d Energy = 0.3185290E-02 0.350E-04 d Force =-0.2622179E+01[-0.259E+01,-0.265E+01] d Ewald =-0.2622184E+01 0.476E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003185 1 .order -0.003220 -0.003351 -0.003090 (g-gl).g = 0.412E-01 g.g = 0.475E-01 gl.gl = 0.238E-01 g(Force) = 0.475E-01 g(Stress)= 0.000E+00 ortho = 0.185E-02 gamma = 1.72638 trial = 0.06616 opt step = 0.26463 (harmonic = 0.84822) maximal distance =0.02970275 next E = -1371.896768 (d E = -0.02148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1883406E-01 (-0.1324638E+01) number of electron 1120.0000006 magnetization augmentation part 70.0504751 magnetization free energy = -0.135113004381E+04 energy without entropy= -0.135113004381E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2677969E-01 (-0.2746471E-01) number of electron 1120.0000006 magnetization augmentation part 70.0516498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9233 0.9233 free energy = -0.135115682350E+04 energy without entropy= -0.135115682350E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4324505E-03 (-0.5155751E-03) number of electron 1120.0000006 magnetization augmentation part 70.0500678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 1.0406 1.7532 free energy = -0.135115639105E+04 energy without entropy= -0.135115639105E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2000221E-03 (-0.4514692E-03) number of electron 1120.0000006 magnetization augmentation part 70.0491669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 2.1231 0.9566 0.9566 free energy = -0.135115659108E+04 energy without entropy= -0.135115659108E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.3330933E-07 (-0.8176246E-04) number of electron 1120.0000006 magnetization augmentation part 70.0495503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 2.5124 1.0576 1.0576 0.8385 free energy = -0.135115659104E+04 energy without entropy= -0.135115659104E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2524613E-04 (-0.2126787E-04) number of electron 1120.0000006 magnetization augmentation part 70.0495959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3404 2.5118 1.1106 1.1106 0.9845 0.9845 free energy = -0.135115661629E+04 energy without entropy= -0.135115661629E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.1725930E-05 (-0.1325215E-05) number of electron 1120.0000006 magnetization augmentation part 70.0495959 magnetization free energy = -0.135115661456E+04 energy without entropy= -0.135115661456E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3304 2 -42.7109 3 -43.3304 4 -42.7781 5 -42.8870 6 -42.9588 7 -42.7485 8 -42.7109 9 -42.5955 10 -42.7781 11 -42.8870 12 -42.9708 13 -42.9588 14 -42.7485 15 -42.5955 16 -42.9708 17 -98.0548 18 -98.7675 19 -98.7151 20 -98.1331 21 -98.0548 22 -98.5289 23 -98.7666 24 -98.7675 25 -98.7151 26 -98.1331 27 -98.8035 28 -98.5289 29 -98.7666 30 -98.5854 31 -98.8035 32 -98.5854 33 -77.6741 34 -77.8984 35 -77.8706 36 -77.1799 37 -78.8642 38 -77.6741 39 -78.0862 40 -78.4478 41 -78.2695 42 -78.4359 43 -77.6512 44 -78.2902 45 -78.3724 46 -77.4507 47 -78.3714 48 -78.0284 49 -77.9711 50 -77.8984 51 -78.2691 52 -78.3512 53 -77.8706 54 -78.1829 55 -78.5147 56 -78.3119 57 -78.2934 58 -77.8072 59 -77.1799 60 -77.8509 61 -78.0727 62 -78.5641 63 -78.5805 64 -78.8072 65 -78.5693 66 -78.4995 67 -78.3818 68 -78.1860 69 -78.8642 70 -78.8067 71 -79.1511 72 -78.5764 73 -78.6570 74 -78.8870 75 -78.1797 76 -78.0862 77 -78.4478 78 -78.2181 79 -78.2695 80 -78.4359 81 -77.6512 82 -78.4169 83 -78.2902 84 -78.3724 85 -77.4507 86 -78.3177 87 -78.3714 88 -78.0284 89 -77.9711 90 -78.3814 91 -78.2691 92 -78.3512 93 -78.1928 94 -78.1829 95 -78.5147 96 -78.2877 97 -78.3119 98 -78.2934 99 -77.8072 100 -78.2859 101 -77.8509 102 -78.0727 103 -77.9184 104 -78.5641 105 -78.8536 106 -78.3602 107 -78.8706 108 -78.5805 109 -78.8072 110 -78.5693 111 -78.7523 112 -78.4995 113 -78.3818 114 -78.1860 115 -79.2074 116 -78.8067 117 -79.1511 118 -79.1574 119 -78.5764 120 -78.6570 121 -78.8870 122 -78.6363 123 -78.1797 124 -78.6471 125 -78.2181 126 -78.4169 127 -78.3177 128 -78.3814 129 -78.1928 130 -78.2877 131 -78.2859 132 -77.9184 133 -78.8536 134 -78.3602 135 -78.8706 136 -78.7523 137 -79.2074 138 -79.1574 139 -78.6363 140 -78.6471 141 -42.6327 142 -42.1611 143 -41.8747 144 -42.2128 145 -41.8294 146 -42.0533 147 -41.3007 148 -41.6109 149 -42.3318 150 -42.3864 151 -41.7683 152 -41.8117 153 -41.8030 154 -42.0956 155 -41.7243 156 -41.2880 157 -42.6327 158 -42.0370 159 -42.3475 160 -42.1611 161 -42.0920 162 -42.4281 163 -41.6097 164 -42.1145 165 -42.8335 166 -42.1327 167 -42.0866 168 -41.8113 169 -41.6498 170 -42.2991 171 -41.8747 172 -42.6254 173 -42.2128 174 -42.3050 175 -41.4148 176 -43.0273 177 -42.0075 178 -40.9354 179 -41.8294 180 -42.0533 181 -41.3007 182 -41.8742 183 -41.6109 184 -42.3318 185 -42.3864 186 -42.3199 187 -41.7683 188 -41.8117 189 -41.8030 190 -42.5020 191 -42.0956 192 -41.7243 193 -41.2880 194 -42.6132 195 -42.0370 196 -42.3475 197 -42.6043 198 -42.0920 199 -42.4281 200 -42.7888 201 -41.6097 202 -42.1145 203 -42.8335 204 -42.1596 205 -42.1327 206 -42.0866 207 -41.8113 208 -41.9304 209 -41.6498 210 -42.2152 211 -42.2991 212 -42.2354 213 -42.6254 214 -42.3050 215 -41.4148 216 -43.0273 217 -42.0075 218 -40.9354 219 -41.8742 220 -42.3199 221 -42.5020 222 -42.6132 223 -42.6043 224 -42.7888 225 -42.1596 226 -41.9304 227 -42.2152 228 -42.2354 229 -39.1734 230 -38.5649 231 -38.7460 232 -38.6840 233 -38.7778 234 -39.1734 235 -38.9918 236 -38.5649 237 -38.7720 238 -38.7460 239 -38.6840 240 -38.7778 241 -38.7912 242 -38.9918 243 -38.7720 244 -38.7912 245 -96.5181 246 -96.3911 247 -96.9787 248 -96.6682 249 -96.7395 250 -96.5181 251 -97.3904 252 -96.3911 253 -97.2065 254 -96.9787 255 -96.6682 256 -96.7395 257 -96.0179 258 -97.3904 259 -97.2065 260 -96.0179 E-fermi : -3.3420 XC(G=0): -4.1996 alpha+bet : -3.4415 Fermi energy: -3.3420356729 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8797 2.00000 2 -31.8797 2.00000 3 -31.7129 2.00000 4 -31.7129 2.00000 5 -31.5230 2.00000 6 -31.5230 2.00000 7 -31.5086 2.00000 8 -31.5086 2.00000 9 -31.5021 2.00000 10 -31.5021 2.00000 11 -31.4738 2.00000 12 -31.4738 2.00000 13 -31.4025 2.00000 14 -31.4025 2.00000 15 -31.2858 2.00000 16 -31.2858 2.00000 17 -27.1990 2.00000 18 -27.1990 2.00000 19 -27.1856 2.00000 20 -27.1856 2.00000 21 -27.1364 2.00000 22 -27.1364 2.00000 23 -27.0510 2.00000 24 -27.0510 2.00000 25 -26.9850 2.00000 26 -26.9850 2.00000 27 -26.8570 2.00000 28 -26.8570 2.00000 29 -26.4672 2.00000 30 -26.4672 2.00000 31 -26.3847 2.00000 32 -26.3847 2.00000 33 -23.8385 2.00000 34 -23.8385 2.00000 35 -23.8207 2.00000 36 -23.8207 2.00000 37 -23.7827 2.00000 38 -23.7826 2.00000 39 -23.6954 2.00000 40 -23.6953 2.00000 41 -23.6044 2.00000 42 -23.6043 2.00000 43 -23.5366 2.00000 44 -23.5359 2.00000 45 -23.4960 2.00000 46 -23.4957 2.00000 47 -23.4783 2.00000 48 -23.4781 2.00000 49 -23.4277 2.00000 50 -23.4260 2.00000 51 -23.4145 2.00000 52 -23.4136 2.00000 53 -23.3679 2.00000 54 -23.3670 2.00000 55 -23.3433 2.00000 56 -23.3427 2.00000 57 -23.3033 2.00000 58 -23.3031 2.00000 59 -23.2217 2.00000 60 -23.2212 2.00000 61 -23.1909 2.00000 62 -23.1905 2.00000 63 -23.1671 2.00000 64 -23.1671 2.00000 65 -23.1476 2.00000 66 -23.1473 2.00000 67 -23.1256 2.00000 68 -23.1254 2.00000 69 -23.1037 2.00000 70 -23.1036 2.00000 71 -23.0129 2.00000 72 -23.0126 2.00000 73 -22.9850 2.00000 74 -22.9844 2.00000 75 -22.9720 2.00000 76 -22.9706 2.00000 77 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10.71438 13.33593 0.019263 0.005874 0.005050 -0.96530 15.16136 11.23510 0.013336 -0.040678 0.007072 7.04557 0.26261 10.60579 -0.039111 0.006671 -0.003658 5.99046 10.91594 13.56608 -0.037248 -0.008574 -0.002575 -0.12942 14.44665 12.40919 0.007426 -0.006881 0.036944 1.01939 8.52133 11.78810 0.036383 0.018654 -0.030386 6.72336 17.01115 13.82463 0.002616 -0.001634 0.008608 0.61731 1.11715 21.17237 0.027242 0.086214 -0.010478 1.18433 8.35715 13.33561 -0.008061 -0.008722 -0.002626 6.32220 16.94745 12.30492 -0.012736 -0.017030 -0.007386 0.94047 2.54910 20.60982 -0.015254 -0.036035 0.054013 2.12412 8.21894 8.95438 0.015121 -0.007928 0.009128 2.64886 7.16791 7.89945 0.003175 0.003743 -0.003502 0.58871 24.33512 11.63132 -0.005667 0.008367 0.023399 5.75324 14.27531 13.77053 0.013414 0.011474 0.001109 0.25458 24.44370 13.15906 0.033165 0.007985 -0.043285 6.31624 12.80823 13.72297 0.000938 -0.037101 0.025070 5.06982 19.19424 18.42115 0.029747 0.014569 0.014123 -0.07183 21.46093 20.00007 0.008781 -0.041462 -0.021991 4.87215 20.77646 18.42451 0.016035 0.040663 0.004423 0.26723 19.84218 19.89670 0.039694 0.032808 0.005103 5.88879 19.82002 11.24372 0.050255 0.025427 0.023686 1.85383 5.50914 14.07582 -0.009923 -0.050845 -0.014236 6.08698 13.18372 20.52599 -0.032942 -0.052127 -0.010446 0.61670 14.93657 17.73777 0.075239 0.069174 0.045635 6.60848 21.10455 11.83569 -0.006918 -0.026762 0.000344 1.09127 4.19721 13.62230 0.017989 0.014039 0.006785 6.57455 14.67347 20.95745 0.001765 0.054184 0.026125 -0.19590 14.30181 16.52839 -0.013545 -0.003125 -0.038869 1.56777 20.46401 16.63603 0.016821 -0.001242 0.021762 6.07289 4.92467 8.77759 0.010546 -0.044500 0.006786 1.51135 18.19568 19.68628 -0.042161 0.032679 0.048197 4.55331 10.16310 17.89781 0.222462 -0.139912 -0.002148 0.72283 21.00795 17.86571 -0.047772 0.005642 0.010849 7.49012 4.56463 8.25942 -0.034274 -0.024737 0.006889 0.35773 18.03275 20.69666 0.028255 0.027046 -0.035831 5.99407 10.11844 18.53623 -0.301333 0.024836 -0.138979 6.44459 23.44734 13.33593 0.019263 0.005874 0.005050 0.08926 2.42841 11.23510 0.013336 -0.040678 0.007072 -0.43940 11.61306 15.42230 -0.025790 -0.017767 0.002102 4.93590 23.64890 13.56608 -0.037248 -0.008574 -0.002575 0.92514 1.71369 12.40919 0.007426 -0.006881 0.036944 0.72061 12.61075 15.06629 0.019366 0.027401 0.013456 -0.03517 21.25428 11.78810 0.036383 0.018654 -0.030386 7.77792 4.27819 13.82463 0.002616 -0.001634 0.008608 -0.43725 13.85011 21.17237 0.027242 0.086214 -0.010478 6.60714 14.60699 16.78934 -0.025200 -0.053099 -0.016947 0.12977 21.09010 13.33561 -0.008061 -0.008722 -0.002626 7.37676 4.21449 12.30492 -0.012736 -0.017030 -0.007386 -0.11409 15.28205 20.60982 -0.015254 -0.036035 0.054013 6.24638 13.07889 16.99421 0.022471 0.063174 -0.004163 1.06956 20.95189 8.95438 0.015121 -0.007928 0.009128 5.06274 17.49709 16.90158 0.045869 -0.023017 -0.028422 1.59430 19.90086 7.89945 0.003175 0.003743 -0.003502 3.61805 17.99620 17.27311 -0.010000 0.030259 0.027382 6.80780 1.54236 13.77053 0.013414 0.011474 0.001109 7.37079 0.07528 13.72297 0.000938 -0.037101 0.025070 6.12438 6.46129 18.42115 0.029747 0.014569 0.014123 0.98273 8.72797 20.00007 0.008781 -0.041462 -0.021991 5.92671 8.04350 18.42451 0.016035 0.040663 0.004423 1.32179 7.10922 19.89670 0.039694 0.032808 0.005103 1.67126 2.20362 17.73777 0.075239 0.069174 0.045635 0.85866 1.56886 16.52839 -0.013545 -0.003125 -0.038869 3.49875 22.89605 17.89781 0.222462 -0.139912 -0.002148 4.93951 22.85140 18.53623 -0.301333 0.024836 -0.138979 -1.49396 24.34602 15.42230 -0.025790 -0.017767 0.002102 -0.33395 25.34370 15.06629 0.019366 0.027401 0.013456 7.66169 1.87404 16.78934 -0.025200 -0.053099 -0.016947 7.30094 0.34594 16.99421 0.022471 0.063174 -0.004163 6.11730 4.76413 16.90158 0.045869 -0.023017 -0.028422 4.67261 5.26324 17.27311 -0.010000 0.030259 0.027382 8.85595 7.91278 9.18089 -0.014952 0.009741 0.001142 4.74628 9.93386 10.32210 -0.019791 -0.011113 -0.041780 5.81833 6.64042 14.14550 0.010019 0.006568 -0.022039 1.89377 19.03508 11.15903 -0.005376 -0.010736 0.018808 5.77683 2.55936 18.93362 -0.001857 -0.013159 -0.001415 7.80139 20.64573 9.18089 -0.014952 0.009741 0.001142 -0.78210 17.42468 16.67606 -0.001867 0.001320 -0.014592 3.69173 22.66682 10.32210 -0.019791 -0.011113 -0.041780 2.82226 15.67794 15.36333 -0.021841 0.000339 -0.010769 4.76377 19.37338 14.14550 0.010019 0.006568 -0.022039 2.94833 6.30213 11.15903 -0.005376 -0.010736 0.018808 4.72227 15.29231 18.93362 -0.001857 -0.013159 -0.001415 1.86050 12.69268 19.00944 -0.004776 -0.012334 -0.016321 0.27245 4.69173 16.67606 -0.001867 0.001320 -0.014592 3.87682 2.94499 15.36333 -0.021841 0.000339 -0.010769 0.80594 25.42564 19.00944 -0.004776 -0.012334 -0.016321 1.63611 9.73160 10.32725 -0.006738 0.013119 0.002289 7.72861 10.27956 11.22791 -0.003404 0.016696 0.007852 3.08491 5.99026 15.64665 -0.024494 0.019774 0.026488 4.65970 19.65879 9.60686 -0.005485 0.021628 -0.000185 2.84222 3.59718 18.37568 0.041294 -0.011290 0.019336 0.58156 22.46455 10.32725 -0.006738 0.013119 0.002289 5.98326 16.18238 15.53822 -0.011865 -0.007783 -0.010915 6.67405 23.01251 11.22791 -0.003404 0.016696 0.007852 -0.13826 14.93653 14.51824 0.000910 -0.007340 -0.018411 2.03035 18.72322 15.64665 -0.024494 0.019774 0.026488 5.71426 6.92584 9.60686 -0.005485 0.021628 -0.000185 1.78766 16.33014 18.37568 0.041294 -0.011290 0.019336 4.58943 12.05004 20.05048 0.019498 -0.006696 -0.000481 7.03782 3.44942 15.53822 -0.011865 -0.007783 -0.010915 0.91630 2.20358 14.51824 0.000910 -0.007340 -0.018411 3.53488 24.78300 20.05048 0.019498 -0.006696 -0.000481 ----------------------------------------------------------------------------------- total drift: -0.056396 -0.021902 -0.034007 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8867198419 eV energy without entropy= -1371.8867198419 energy(sigma->0) = -1371.88671984 d Force = 0.8047447E-02[ 0.683E-02, 0.927E-02] d Energy = 0.8248181E-02-0.201E-03 d Force =-0.7510777E+01[-0.724E+01,-0.778E+01] d Ewald =-0.7510541E+01-0.236E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1012467E+00 (-0.5286120E+01) number of electron 1120.0000008 magnetization augmentation part 70.0438691 magnetization free energy = -0.135105536960E+04 energy without entropy= -0.135105536960E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1077493E+00 (-0.1107306E+00) number of electron 1120.0000008 magnetization augmentation part 70.0486493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9153 0.9153 free energy = -0.135116311885E+04 energy without entropy= -0.135116311885E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1901984E-02 (-0.2140908E-02) number of electron 1120.0000008 magnetization augmentation part 70.0429686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 1.0525 1.7053 free energy = -0.135116121687E+04 energy without entropy= -0.135116121687E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5810374E-03 (-0.1769606E-02) number of electron 1120.0000008 magnetization augmentation part 70.0398968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3438 2.1130 0.9592 0.9592 free energy = -0.135116179790E+04 energy without entropy= -0.135116179790E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.3626777E-04 (-0.3221876E-03) number of electron 1120.0000008 magnetization augmentation part 70.0410311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 2.5073 1.0561 1.0561 0.8404 free energy = -0.135116183417E+04 energy without entropy= -0.135116183417E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1005973E-03 (-0.8325883E-04) number of electron 1120.0000008 magnetization augmentation part 70.0410451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 2.5078 1.1181 1.1181 0.9948 0.9948 free energy = -0.135116193477E+04 energy without entropy= -0.135116193477E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.7978946E-05 (-0.6746632E-05) number of electron 1120.0000008 magnetization augmentation part 70.0410451 magnetization free energy = -0.135116192679E+04 energy without entropy= -0.135116192679E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3255 2 -42.7131 3 -43.3255 4 -42.7905 5 -42.8847 6 -42.9441 7 -42.7647 8 -42.7131 9 -42.5982 10 -42.7905 11 -42.8847 12 -42.9679 13 -42.9441 14 -42.7647 15 -42.5982 16 -42.9679 17 -98.0586 18 -98.7692 19 -98.7162 20 -98.1303 21 -98.0586 22 -98.5369 23 -98.7653 24 -98.7692 25 -98.7162 26 -98.1303 27 -98.7909 28 -98.5369 29 -98.7653 30 -98.6005 31 -98.7909 32 -98.6005 33 -77.6648 34 -77.9152 35 -77.8644 36 -77.1951 37 -78.8598 38 -77.6648 39 -78.0853 40 -78.4472 41 -78.2832 42 -78.4326 43 -77.6506 44 -78.2839 45 -78.3671 46 -77.4475 47 -78.3650 48 -78.0380 49 -77.9558 50 -77.9152 51 -78.2753 52 -78.3552 53 -77.8644 54 -78.1933 55 -78.5127 56 -78.3177 57 -78.2970 58 -77.8105 59 -77.1951 60 -77.8650 61 -78.0668 62 -78.5717 63 -78.5849 64 -78.8033 65 -78.5709 66 -78.5231 67 -78.3787 68 -78.1804 69 -78.8598 70 -78.8110 71 -79.1403 72 -78.5835 73 -78.6540 74 -78.8810 75 -78.1854 76 -78.0853 77 -78.4472 78 -78.2423 79 -78.2832 80 -78.4326 81 -77.6506 82 -78.4084 83 -78.2839 84 -78.3671 85 -77.4475 86 -78.3065 87 -78.3650 88 -78.0380 89 -77.9558 90 -78.3537 91 -78.2753 92 -78.3552 93 -78.2083 94 -78.1933 95 -78.5127 96 -78.3027 97 -78.3177 98 -78.2970 99 -77.8105 100 -78.2749 101 -77.8650 102 -78.0668 103 -77.9265 104 -78.5717 105 -78.8637 106 -78.3339 107 -78.8636 108 -78.5849 109 -78.8033 110 -78.5709 111 -78.7627 112 -78.5231 113 -78.3787 114 -78.1804 115 -79.1651 116 -78.8110 117 -79.1403 118 -79.1618 119 -78.5835 120 -78.6540 121 -78.8810 122 -78.6385 123 -78.1854 124 -78.6452 125 -78.2423 126 -78.4084 127 -78.3065 128 -78.3537 129 -78.2083 130 -78.3027 131 -78.2749 132 -77.9265 133 -78.8637 134 -78.3339 135 -78.8636 136 -78.7627 137 -79.1651 138 -79.1618 139 -78.6385 140 -78.6452 141 -42.6215 142 -42.1471 143 -41.8853 144 -42.2253 145 -41.8081 146 -42.0536 147 -41.3041 148 -41.6276 149 -42.3202 150 -42.4000 151 -41.7788 152 -41.8285 153 -41.7868 154 -42.1103 155 -41.7056 156 -41.2907 157 -42.6215 158 -42.0375 159 -42.3262 160 -42.1471 161 -42.1037 162 -42.4280 163 -41.6210 164 -42.1119 165 -42.8266 166 -42.1350 167 -42.0836 168 -41.7956 169 -41.6514 170 -42.3112 171 -41.8853 172 -42.6335 173 -42.2253 174 -42.3190 175 -41.3962 176 -43.0270 177 -41.9684 178 -40.9344 179 -41.8081 180 -42.0536 181 -41.3041 182 -41.9146 183 -41.6276 184 -42.3202 185 -42.4000 186 -42.3409 187 -41.7788 188 -41.8285 189 -41.7868 190 -42.3862 191 -42.1103 192 -41.7056 193 -41.2907 194 -42.5197 195 -42.0375 196 -42.3262 197 -42.5940 198 -42.1037 199 -42.4280 200 -42.7903 201 -41.6210 202 -42.1119 203 -42.8266 204 -42.1650 205 -42.1350 206 -42.0836 207 -41.7956 208 -41.9288 209 -41.6514 210 -42.2264 211 -42.3112 212 -42.2235 213 -42.6335 214 -42.3190 215 -41.3962 216 -43.0270 217 -41.9684 218 -40.9344 219 -41.9146 220 -42.3409 221 -42.3862 222 -42.5197 223 -42.5940 224 -42.7903 225 -42.1650 226 -41.9288 227 -42.2264 228 -42.2235 229 -39.1751 230 -38.5741 231 -38.7474 232 -38.6879 233 -38.7834 234 -39.1751 235 -38.9836 236 -38.5741 237 -38.7753 238 -38.7474 239 -38.6879 240 -38.7834 241 -38.7970 242 -38.9836 243 -38.7753 244 -38.7970 245 -96.5202 246 -96.3996 247 -96.9898 248 -96.6709 249 -96.7410 250 -96.5202 251 -97.3933 252 -96.3996 253 -97.1985 254 -96.9898 255 -96.6709 256 -96.7410 257 -96.0161 258 -97.3933 259 -97.1985 260 -96.0161 E-fermi : -3.3414 XC(G=0): -4.2021 alpha+bet : -3.4415 Fermi energy: -3.3413716354 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8815 2.00000 2 -31.8815 2.00000 3 -31.7051 2.00000 4 -31.7051 2.00000 5 -31.5284 2.00000 6 -31.5284 2.00000 7 -31.5126 2.00000 8 -31.5126 2.00000 9 -31.5070 2.00000 10 -31.5070 2.00000 11 -31.4752 2.00000 12 -31.4752 2.00000 13 -31.4061 2.00000 14 -31.4061 2.00000 15 -31.2950 2.00000 16 -31.2950 2.00000 17 -27.1949 2.00000 18 -27.1949 2.00000 19 -27.1837 2.00000 20 -27.1836 2.00000 21 -27.1233 2.00000 22 -27.1233 2.00000 23 -27.0524 2.00000 24 -27.0524 2.00000 25 -26.9975 2.00000 26 -26.9974 2.00000 27 -26.8611 2.00000 28 -26.8611 2.00000 29 -26.4546 2.00000 30 -26.4546 2.00000 31 -26.3871 2.00000 32 -26.3871 2.00000 33 -23.8357 2.00000 34 -23.8357 2.00000 35 -23.7731 2.00000 36 -23.7731 2.00000 37 -23.7233 2.00000 38 -23.7232 2.00000 39 -23.7002 2.00000 40 -23.7001 2.00000 41 -23.5973 2.00000 42 -23.5973 2.00000 43 -23.5316 2.00000 44 -23.5309 2.00000 45 -23.4887 2.00000 46 -23.4881 2.00000 47 -23.4744 2.00000 48 -23.4740 2.00000 49 -23.4447 2.00000 50 -23.4437 2.00000 51 -23.4076 2.00000 52 -23.4075 2.00000 53 -23.3658 2.00000 54 -23.3643 2.00000 55 -23.3525 2.00000 56 -23.3513 2.00000 57 -23.3103 2.00000 58 -23.3101 2.00000 59 -23.2256 2.00000 60 -23.2251 2.00000 61 -23.1994 2.00000 62 -23.1990 2.00000 63 -23.1701 2.00000 64 -23.1701 2.00000 65 -23.1594 2.00000 66 -23.1591 2.00000 67 -23.1338 2.00000 68 -23.1336 2.00000 69 -23.1040 2.00000 70 -23.1039 2.00000 71 -23.0152 2.00000 72 -23.0150 2.00000 73 -22.9847 2.00000 74 -22.9842 2.00000 75 -22.9690 2.00000 76 -22.9678 2.00000 77 -22.9561 2.00000 78 -22.9557 2.00000 79 -22.9440 2.00000 80 -22.9431 2.00000 81 -22.9140 2.00000 82 -22.9139 2.00000 83 -22.9111 2.00000 84 -22.9101 2.00000 85 -22.8974 2.00000 86 -22.8969 2.00000 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5.99502 10.92375 13.56594 -0.048725 -0.012087 -0.007060 -0.12979 14.44651 12.40557 0.004028 -0.015449 0.057333 1.01208 8.52958 11.78705 0.046289 0.030987 -0.048279 6.72244 17.01390 13.82544 0.005993 0.000145 0.006133 0.61763 1.10641 21.16769 0.033931 0.111340 -0.009984 1.18045 8.36281 13.33478 -0.019325 -0.022897 -0.029458 6.31785 16.95095 12.30685 -0.011333 -0.015572 -0.010324 0.93618 2.54656 20.61337 -0.015487 -0.070248 0.063704 2.12078 8.22189 8.94997 0.015388 -0.017586 0.007904 2.63905 7.16807 7.89457 0.020445 0.000437 -0.023857 0.58629 24.33368 11.63532 -0.011469 -0.001071 0.008358 5.74611 14.28181 13.76913 0.016232 0.012093 -0.003052 0.24654 24.44807 13.16164 0.028709 -0.000706 -0.033782 6.31986 12.81952 13.71825 -0.001523 -0.039437 0.024943 5.06754 19.19789 18.42025 0.046549 0.026502 0.015813 -0.07109 21.45471 20.01403 0.026771 -0.026294 -0.010212 4.88458 20.78234 18.41683 0.012158 0.069653 0.005570 0.27027 19.83697 19.89698 0.053108 0.037479 0.014057 5.88331 19.81931 11.24731 0.101474 0.053036 0.071165 1.85411 5.51749 14.07499 -0.010138 -0.060679 -0.013821 6.08806 13.18357 20.52391 -0.065919 -0.093404 -0.007183 0.61446 14.93177 17.73076 0.132580 0.138370 0.076138 6.60629 21.10529 11.83608 -0.007568 -0.009734 -0.001447 1.09274 4.20379 13.62301 0.024214 0.033776 0.002569 6.57494 14.66934 20.95818 0.003674 0.078464 0.037018 -0.20042 14.29859 16.52699 -0.023879 0.002214 -0.085064 1.57369 20.46080 16.62825 0.018352 -0.001631 0.033462 6.07451 4.92415 8.77918 -0.038889 0.000996 0.030899 1.51079 18.18551 19.68214 -0.059057 0.047020 0.068253 4.50902 10.12092 17.82417 0.516455 -0.216081 0.039467 0.74348 21.00536 17.86923 -0.050177 0.011318 0.001660 7.49003 4.56239 8.26244 -0.081178 -0.056494 0.014965 0.36264 18.02669 20.70044 0.024841 0.032844 -0.045692 5.92776 10.16300 18.54459 -0.473050 -0.051489 -0.313509 6.44673 23.45070 13.32873 0.029684 0.007253 -0.001044 0.08614 2.42245 11.23077 0.030906 -0.062042 0.008758 -0.43136 11.62096 15.43714 -0.003203 -0.027084 -0.009493 4.94046 23.65670 13.56594 -0.048725 -0.012087 -0.007060 0.92477 1.71355 12.40557 0.004028 -0.015449 0.057333 0.73247 12.61185 15.07304 0.017746 0.001297 0.013680 -0.04247 21.26254 11.78705 0.046289 0.030987 -0.048279 7.77700 4.28095 13.82544 0.005993 0.000145 0.006133 -0.43693 13.83936 21.16769 0.033931 0.111340 -0.009984 6.61190 14.61193 16.78925 -0.027937 -0.044840 -0.024678 0.12589 21.09577 13.33478 -0.019325 -0.022897 -0.029458 7.37241 4.21800 12.30685 -0.011333 -0.015572 -0.010324 -0.11838 15.27952 20.61337 -0.015487 -0.070248 0.063704 6.25265 13.08203 16.98714 0.035052 0.082082 0.010100 1.06622 20.95484 8.94997 0.015388 -0.017586 0.007904 5.06281 17.50080 16.90404 0.072812 -0.036104 -0.052247 1.58449 19.90102 7.89457 0.020445 0.000437 -0.023857 3.61703 17.99867 17.26739 0.018521 0.030946 0.048980 6.80067 1.54885 13.76913 0.016232 0.012093 -0.003052 7.37442 0.08657 13.71825 -0.001523 -0.039437 0.024943 6.12210 6.46494 18.42025 0.046549 0.026502 0.015813 0.98346 8.72175 20.01403 0.026771 -0.026294 -0.010212 5.93914 8.04939 18.41683 0.012158 0.069653 0.005570 1.32483 7.10401 19.89698 0.053108 0.037479 0.014057 1.66902 2.19881 17.73076 0.132580 0.138370 0.076138 0.85414 1.56564 16.52699 -0.023879 0.002214 -0.085064 3.45446 22.85388 17.82417 0.516455 -0.216081 0.039467 4.87320 22.89595 18.54459 -0.473050 -0.051489 -0.313509 -1.48591 24.35391 15.43714 -0.003203 -0.027084 -0.009493 -0.32209 25.34481 15.07304 0.017746 0.001297 0.013680 7.66646 1.87897 16.78925 -0.027937 -0.044840 -0.024678 7.30721 0.34907 16.98714 0.035052 0.082082 0.010100 6.11737 4.76784 16.90404 0.072812 -0.036104 -0.052247 4.67159 5.26571 17.26739 0.018521 0.030946 0.048980 8.85567 7.91044 9.18197 -0.019643 0.011671 0.001747 4.74932 9.93531 10.32640 -0.024189 -0.013103 -0.049008 5.82213 6.63756 14.15176 0.012697 0.011406 -0.025418 1.89093 19.03873 11.15775 -0.007506 -0.011635 0.018885 5.77718 2.56200 18.93339 0.000310 -0.014175 -0.000961 7.80112 20.64339 9.18197 -0.019643 0.011671 0.001747 -0.77846 17.42489 16.67800 -0.004391 0.000995 -0.013997 3.69476 22.66827 10.32640 -0.024189 -0.013103 -0.049008 2.82660 15.67683 15.36779 -0.026569 -0.002446 -0.014002 4.76757 19.37052 14.15176 0.012697 0.011406 -0.025418 2.94549 6.30577 11.15775 -0.007506 -0.011635 0.018885 4.72262 15.29495 18.93339 0.000310 -0.014175 -0.000961 1.86535 12.69327 19.01184 -0.007936 -0.012479 -0.019516 0.27610 4.69193 16.67800 -0.004391 0.000995 -0.013997 3.88116 2.94387 15.36779 -0.026569 -0.002446 -0.014002 0.81079 25.42622 19.01184 -0.007936 -0.012479 -0.019516 1.63773 9.73277 10.32566 -0.005584 0.017668 0.001936 7.73366 10.28193 11.22432 -0.006455 0.016334 0.007537 3.08859 5.98810 15.64507 -0.027693 0.026811 0.031408 4.65856 19.65821 9.60826 -0.002693 0.024470 0.007080 2.83935 3.59393 18.37135 0.054392 -0.007713 0.023133 0.58317 22.46572 10.32566 -0.005584 0.017668 0.001936 5.98683 16.18729 15.54056 -0.015766 -0.007327 -0.009194 6.67910 23.01489 11.22432 -0.006455 0.016334 0.007537 -0.13560 14.94314 14.51701 0.004784 -0.004151 -0.024903 2.03404 18.72105 15.64507 -0.027693 0.026811 0.031408 5.71312 6.92526 9.60826 -0.002693 0.024470 0.007080 1.78479 16.32689 18.37135 0.054392 -0.007713 0.023133 4.59311 12.05046 20.05757 0.024969 -0.012059 -0.000429 7.04139 3.45434 15.54056 -0.015766 -0.007327 -0.009194 0.91896 2.21018 14.51701 0.004784 -0.004151 -0.024903 3.53855 24.78342 20.05757 0.024969 -0.012059 -0.000429 ----------------------------------------------------------------------------------- total drift: -0.060111 0.008315 -0.037368 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8915123318 eV energy without entropy= -1371.8915123318 energy(sigma->0) = -1371.89151233 d Force = 0.2952675E-02[-0.775E-02, 0.137E-01] d Energy = 0.4792490E-02-0.184E-02 d Force =-0.1344773E+02[-0.124E+02,-0.145E+02] d Ewald =-0.1343866E+02-0.907E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1330287E-01 (-0.6927188E+00) number of electron 1120.0000008 magnetization augmentation part 70.0452863 magnetization free energy = -0.135114863189E+04 energy without entropy= -0.135114863189E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1393785E-01 (-0.1430247E-01) number of electron 1120.0000008 magnetization augmentation part 70.0459846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9204 0.9204 free energy = -0.135116256974E+04 energy without entropy= -0.135116256974E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2404250E-03 (-0.2775100E-03) number of electron 1120.0000008 magnetization augmentation part 70.0451366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3921 1.0379 1.7462 free energy = -0.135116232932E+04 energy without entropy= -0.135116232932E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1194683E-03 (-0.2345422E-03) number of electron 1120.0000008 magnetization augmentation part 70.0449479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 2.1136 0.9544 0.9544 free energy = -0.135116244878E+04 energy without entropy= -0.135116244878E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.5245922E-05 (-0.4199096E-04) number of electron 1120.0000008 magnetization augmentation part 70.0448416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 2.5071 1.0560 1.0560 0.8382 free energy = -0.135116245403E+04 energy without entropy= -0.135116245403E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1611508E-04 (-0.1068193E-04) number of electron 1120.0000008 magnetization augmentation part 70.0447787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 2.5065 1.0945 1.0945 0.9882 0.9882 free energy = -0.135116247014E+04 energy without entropy= -0.135116247014E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8273928E-06 (-0.4969879E-06) number of electron 1120.0000008 magnetization augmentation part 70.0447787 magnetization free energy = -0.135116246932E+04 energy without entropy= -0.135116246932E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3265 2 -42.7126 3 -43.3265 4 -42.7875 5 -42.8858 6 -42.9470 7 -42.7607 8 -42.7126 9 -42.5963 10 -42.7875 11 -42.8858 12 -42.9698 13 -42.9470 14 -42.7607 15 -42.5963 16 -42.9698 17 -98.0577 18 -98.7683 19 -98.7158 20 -98.1301 21 -98.0577 22 -98.5361 23 -98.7661 24 -98.7683 25 -98.7158 26 -98.1301 27 -98.7944 28 -98.5361 29 -98.7661 30 -98.5965 31 -98.7944 32 -98.5965 33 -77.6689 34 -77.9100 35 -77.8660 36 -77.1903 37 -78.8619 38 -77.6689 39 -78.0874 40 -78.4476 41 -78.2781 42 -78.4335 43 -77.6496 44 -78.2864 45 -78.3690 46 -77.4473 47 -78.3663 48 -78.0347 49 -77.9601 50 -77.9100 51 -78.2750 52 -78.3541 53 -77.8660 54 -78.1919 55 -78.5138 56 -78.3153 57 -78.2959 58 -77.8081 59 -77.1903 60 -77.8619 61 -78.0691 62 -78.5703 63 -78.5841 64 -78.8046 65 -78.5688 66 -78.5149 67 -78.3800 68 -78.1820 69 -78.8619 70 -78.8110 71 -79.1432 72 -78.5826 73 -78.6550 74 -78.8821 75 -78.1846 76 -78.0874 77 -78.4476 78 -78.2345 79 -78.2781 80 -78.4335 81 -77.6496 82 -78.4113 83 -78.2864 84 -78.3690 85 -77.4473 86 -78.3097 87 -78.3663 88 -78.0347 89 -77.9601 90 -78.3622 91 -78.2750 92 -78.3541 93 -78.2044 94 -78.1919 95 -78.5138 96 -78.2984 97 -78.3153 98 -78.2959 99 -77.8081 100 -78.2779 101 -77.8619 102 -78.0691 103 -77.9248 104 -78.5703 105 -78.8610 106 -78.3417 107 -78.8656 108 -78.5841 109 -78.8046 110 -78.5688 111 -78.7587 112 -78.5149 113 -78.3800 114 -78.1820 115 -79.1837 116 -78.8110 117 -79.1432 118 -79.1612 119 -78.5826 120 -78.6550 121 -78.8821 122 -78.6379 123 -78.1846 124 -78.6450 125 -78.2345 126 -78.4113 127 -78.3097 128 -78.3622 129 -78.2044 130 -78.2984 131 -78.2779 132 -77.9248 133 -78.8610 134 -78.3417 135 -78.8656 136 -78.7587 137 -79.1837 138 -79.1612 139 -78.6379 140 -78.6450 141 -42.6256 142 -42.1536 143 -41.8829 144 -42.2226 145 -41.8167 146 -42.0536 147 -41.3012 148 -41.6228 149 -42.3237 150 -42.3936 151 -41.7767 152 -41.8229 153 -41.7925 154 -42.1055 155 -41.7123 156 -41.2891 157 -42.6256 158 -42.0392 159 -42.3327 160 -42.1536 161 -42.1009 162 -42.4267 163 -41.6191 164 -42.1126 165 -42.8280 166 -42.1361 167 -42.0844 168 -41.7999 169 -41.6525 170 -42.3083 171 -41.8829 172 -42.6321 173 -42.2226 174 -42.3149 175 -41.4000 176 -43.0269 177 -41.9804 178 -40.9344 179 -41.8167 180 -42.0536 181 -41.3012 182 -41.8995 183 -41.6228 184 -42.3237 185 -42.3936 186 -42.3332 187 -41.7767 188 -41.8229 189 -41.7925 190 -42.4394 191 -42.1055 192 -41.7123 193 -41.2891 194 -42.5614 195 -42.0392 196 -42.3327 197 -42.5986 198 -42.1009 199 -42.4267 200 -42.7913 201 -41.6191 202 -42.1126 203 -42.8280 204 -42.1635 205 -42.1361 206 -42.0844 207 -41.7999 208 -41.9298 209 -41.6525 210 -42.2213 211 -42.3083 212 -42.2272 213 -42.6321 214 -42.3149 215 -41.4000 216 -43.0269 217 -41.9804 218 -40.9344 219 -41.8995 220 -42.3332 221 -42.4394 222 -42.5614 223 -42.5986 224 -42.7913 225 -42.1635 226 -41.9298 227 -42.2213 228 -42.2272 229 -39.1758 230 -38.5729 231 -38.7473 232 -38.6878 233 -38.7811 234 -39.1758 235 -38.9855 236 -38.5729 237 -38.7747 238 -38.7473 239 -38.6878 240 -38.7811 241 -38.7948 242 -38.9855 243 -38.7747 244 -38.7948 245 -96.5210 246 -96.3979 247 -96.9861 248 -96.6711 249 -96.7403 250 -96.5210 251 -97.3921 252 -96.3979 253 -97.2014 254 -96.9861 255 -96.6711 256 -96.7403 257 -96.0148 258 -97.3922 259 -97.2014 260 -96.0148 E-fermi : -3.3430 XC(G=0): -4.2005 alpha+bet : -3.4415 Fermi energy: 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22.33493 18.79944 0.003913 0.023549 -0.025874 4.26749 0.08845 14.82148 -0.004555 -0.026734 -0.020924 4.17150 24.79808 16.01086 -0.025639 0.030023 0.025815 7.50344 24.69012 19.03047 0.035404 -0.035452 0.007680 4.72019 0.91017 17.03400 0.024638 -0.041278 -0.002410 6.76053 0.70856 13.26884 -0.024315 -0.011343 -0.004369 6.46732 7.32119 18.81469 0.006953 0.021948 -0.010998 0.75983 7.91768 19.51751 -0.011245 0.007049 -0.029478 1.06700 1.43541 17.48378 -0.070505 -0.121669 0.020890 4.38237 22.48202 17.79595 -0.147272 0.190936 0.119427 -0.57803 24.39849 15.05859 0.002950 -0.031237 0.016815 7.77830 1.11330 17.40741 0.014197 -0.041173 0.052904 5.57593 5.14111 17.64006 -0.077212 -0.007275 0.006637 7.53781 13.26283 10.64742 0.046936 0.045645 -0.011708 5.98050 12.99488 10.60376 -0.022082 0.023155 -0.011266 1.64173 11.60125 11.63387 -0.009409 0.002799 0.013960 1.30401 11.71354 13.16071 0.030245 0.002762 -0.037417 6.93985 7.08661 11.24601 0.082820 0.042990 0.054040 0.79945 18.24742 14.07529 -0.010205 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1.11030 21.16938 0.031176 0.101747 -0.009898 1.18185 8.36076 13.33508 -0.015658 -0.018039 -0.019974 6.31943 16.94968 12.30615 -0.011538 -0.016093 -0.009268 0.93773 2.54748 20.61208 -0.015501 -0.057830 0.060348 2.12199 8.22082 8.95157 0.015245 -0.013949 0.008195 2.64260 7.16801 7.89634 0.014030 0.001522 -0.016564 0.58717 24.33420 11.63387 -0.009409 0.002799 0.013960 5.74869 14.27946 13.76964 0.015194 0.012143 -0.001466 0.24945 24.44649 13.16071 0.030245 0.002762 -0.037417 6.31855 12.81543 13.71996 0.000083 -0.038564 0.025271 5.06837 19.19657 18.42058 0.040552 0.022307 0.015458 -0.07136 21.45696 20.00898 0.020204 -0.031305 -0.014010 4.88008 20.78021 18.41961 0.014248 0.058423 0.005410 0.26917 19.83885 19.89688 0.048096 0.036074 0.010771 5.88529 19.81957 11.24601 0.082820 0.042990 0.054040 1.85401 5.51447 14.07529 -0.010205 -0.057102 -0.014106 6.08767 13.18362 20.52466 -0.054248 -0.078638 -0.008248 0.61527 14.93351 17.73329 0.111720 0.113596 0.065274 6.60708 21.10502 11.83594 -0.007396 -0.016061 -0.000795 1.09221 4.20141 13.62276 0.022014 0.026303 0.004084 6.57480 14.67083 20.95792 0.003089 0.069761 0.033040 -0.19878 14.29976 16.52749 -0.020066 0.000537 -0.068329 1.57155 20.46196 16.63107 0.017906 -0.001692 0.029131 6.07392 4.92434 8.77861 -0.020885 -0.015782 0.022139 1.51099 18.18919 19.68364 -0.053092 0.041972 0.061144 4.52505 10.13619 17.85083 0.383376 -0.182922 0.020588 0.73600 21.00630 17.86796 -0.050369 0.009011 0.006203 7.49007 4.56320 8.26135 -0.064198 -0.045167 0.012151 0.36086 18.02889 20.69907 0.025586 0.030313 -0.041968 5.95177 10.14687 18.54156 -0.401477 -0.012256 -0.231479 6.44595 23.44948 13.33134 0.025691 0.006881 0.001457 0.08727 2.42461 11.23234 0.024617 -0.054333 0.008261 -0.43427 11.61810 15.43177 -0.011851 -0.023658 -0.004728 4.93881 23.65388 13.56599 -0.044243 -0.010744 -0.005445 0.92490 1.71360 12.40688 0.005203 -0.012167 0.050269 0.72818 12.61145 15.07059 0.017975 0.011088 0.013567 -0.03983 21.25955 11.78743 0.042780 0.026529 -0.041547 7.77733 4.27995 13.82515 0.004891 -0.000498 0.007186 -0.43705 13.84325 21.16938 0.031176 0.101747 -0.009898 6.61018 14.61014 16.78929 -0.026963 -0.047880 -0.021689 0.12729 21.09372 13.33508 -0.015658 -0.018039 -0.019974 7.37398 4.21673 12.30615 -0.011538 -0.016093 -0.009268 -0.11683 15.28044 20.61208 -0.015501 -0.057830 0.060348 6.25038 13.08089 16.98970 0.030811 0.075653 0.005300 1.06743 20.95377 8.95157 0.015245 -0.013949 0.008195 5.06279 17.49945 16.90315 0.063046 -0.031346 -0.043562 1.58804 19.90096 7.89634 0.014030 0.001522 -0.016564 3.61740 17.99777 17.26946 0.008668 0.030675 0.041343 6.80325 1.54650 13.76964 0.015194 0.012143 -0.001466 7.37310 0.08248 13.71996 0.000083 -0.038564 0.025271 6.12292 6.46362 18.42058 0.040552 0.022307 0.015458 0.98320 8.72400 20.00898 0.020204 -0.031305 -0.014010 5.93464 8.04726 18.41961 0.014248 0.058423 0.005410 1.32373 7.10590 19.89688 0.048096 0.036074 0.010771 1.66983 2.20055 17.73329 0.111720 0.113596 0.065274 0.85578 1.56680 16.52749 -0.020066 0.000537 -0.068329 3.47049 22.86915 17.85083 0.383376 -0.182922 0.020588 4.89721 22.87982 18.54156 -0.401477 -0.012256 -0.231479 -1.48883 24.35105 15.43177 -0.011851 -0.023658 -0.004728 -0.32638 25.34441 15.07059 0.017975 0.011088 0.013567 7.66474 1.87719 16.78929 -0.026963 -0.047880 -0.021689 7.30494 0.34794 16.98970 0.030811 0.075653 0.005300 6.11734 4.76650 16.90315 0.063046 -0.031346 -0.043562 4.67196 5.26482 17.26946 0.008668 0.030675 0.041343 8.85577 7.91128 9.18158 -0.017906 0.010541 0.001737 4.74822 9.93479 10.32485 -0.023349 -0.012514 -0.046435 5.82076 6.63860 14.14949 0.011545 0.009982 -0.024271 1.89196 19.03741 11.15822 -0.006668 -0.011499 0.019390 5.77705 2.56104 18.93347 -0.000234 -0.013493 -0.001171 7.80122 20.64424 9.18158 -0.017906 0.010541 0.001737 -0.77978 17.42481 16.67730 -0.003430 0.001200 -0.013622 3.69366 22.66774 10.32485 -0.023349 -0.012514 -0.046435 2.82503 15.67723 15.36617 -0.024978 -0.000909 -0.013184 4.76620 19.37155 14.14949 0.011545 0.009982 -0.024271 2.94652 6.30445 11.15822 -0.006668 -0.011499 0.019390 4.72249 15.29400 18.93347 -0.000234 -0.013493 -0.001171 1.86359 12.69305 19.01097 -0.005818 -0.011953 -0.018743 0.27478 4.69186 16.67730 -0.003430 0.001200 -0.013622 3.87959 2.94428 15.36617 -0.024978 -0.000909 -0.013184 0.80904 25.42601 19.01097 -0.005818 -0.011953 -0.018743 1.63714 9.73234 10.32624 -0.005494 0.015975 0.002487 7.73183 10.28107 11.22562 -0.006162 0.015889 0.008205 3.08726 5.98888 15.64564 -0.026364 0.024581 0.029034 4.65897 19.65842 9.60775 -0.003529 0.023639 0.004818 2.84039 3.59511 18.37292 0.049512 -0.009139 0.020989 0.58259 22.46530 10.32624 -0.005494 0.015975 0.002487 5.98554 16.18551 15.53971 -0.014855 -0.007765 -0.009115 6.67727 23.01403 11.22562 -0.006162 0.015889 0.008205 -0.13656 14.94075 14.51746 0.004064 -0.004719 -0.022350 2.03270 18.72184 15.64564 -0.026364 0.024581 0.029034 5.71353 6.92547 9.60775 -0.003529 0.023639 0.004818 1.78583 16.32806 18.37292 0.049512 -0.009139 0.020989 4.59178 12.05031 20.05500 0.021846 -0.009679 -0.000274 7.04010 3.45256 15.53971 -0.014855 -0.007765 -0.009115 0.91800 2.20779 14.51746 0.004064 -0.004719 -0.022350 3.53722 24.78327 20.05500 0.021846 -0.009679 -0.000274 ----------------------------------------------------------------------------------- total drift: -0.060020 -0.017293 -0.041990 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.8924654359 eV energy without entropy= -1371.8924654358 energy(sigma->0) = -1371.89246544 d Force = 0.8787821E-03[-0.105E-02, 0.280E-02] d Energy = 0.9531041E-03-0.743E-04 d Force = 0.4625680E+01[ 0.476E+01, 0.449E+01] d Ewald = 0.4625116E+01 0.564E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5370672E-04 (-0.7450344E+00) number of electron 1120.0000006 magnetization augmentation part 70.0497685 magnetization free energy = -0.135116241644E+04 energy without entropy= -0.135116241644E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1497627E-01 (-0.1547428E-01) number of electron 1120.0000006 magnetization augmentation part 70.0481363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9496 0.9496 free energy = -0.135117739271E+04 energy without entropy= -0.135117739271E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2861212E-03 (-0.2979100E-03) number of electron 1120.0000006 magnetization augmentation part 70.0479602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3993 1.0436 1.7551 free energy = -0.135117710659E+04 energy without entropy= -0.135117710659E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1165883E-03 (-0.2556600E-03) number of electron 1120.0000006 magnetization augmentation part 70.0484693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 2.1060 0.9674 0.9674 free energy = -0.135117722317E+04 energy without entropy= -0.135117722317E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.3315639E-05 (-0.4590248E-04) number of electron 1120.0000006 magnetization augmentation part 70.0482111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 2.4977 1.0665 1.0665 0.8352 free energy = -0.135117721986E+04 energy without entropy= -0.135117721986E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1474998E-04 (-0.1092439E-04) number of electron 1120.0000006 magnetization augmentation part 70.0481187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 2.5127 1.1522 1.1522 0.9608 0.9608 free energy = -0.135117723461E+04 energy without entropy= -0.135117723461E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1272841E-05 (-0.5245697E-06) number of electron 1120.0000006 magnetization augmentation part 70.0481187 magnetization free energy = -0.135117723333E+04 energy without entropy= -0.135117723333E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3247 2 -42.7125 3 -43.3247 4 -42.7863 5 -42.8872 6 -42.9452 7 -42.7625 8 -42.7125 9 -42.5944 10 -42.7863 11 -42.8872 12 -42.9745 13 -42.9452 14 -42.7625 15 -42.5944 16 -42.9745 17 -98.0592 18 -98.7699 19 -98.7137 20 -98.1251 21 -98.0592 22 -98.5350 23 -98.7666 24 -98.7699 25 -98.7137 26 -98.1251 27 -98.7882 28 -98.5350 29 -98.7666 30 -98.5994 31 -98.7882 32 -98.5994 33 -77.6647 34 -77.9026 35 -77.8681 36 -77.2070 37 -78.8552 38 -77.6647 39 -78.0927 40 -78.4461 41 -78.2769 42 -78.4413 43 -77.6468 44 -78.2909 45 -78.3622 46 -77.4463 47 -78.3680 48 -78.0261 49 -77.9548 50 -77.9026 51 -78.2771 52 -78.3502 53 -77.8681 54 -78.1867 55 -78.5153 56 -78.3169 57 -78.2957 58 -77.8013 59 -77.2070 60 -77.8581 61 -78.0742 62 -78.5728 63 -78.5877 64 -78.8043 65 -78.5642 66 -78.5198 67 -78.3818 68 -78.1839 69 -78.8552 70 -78.8104 71 -79.1414 72 -78.5808 73 -78.6553 74 -78.8792 75 -78.1852 76 -78.0927 77 -78.4461 78 -78.2369 79 -78.2769 80 -78.4413 81 -77.6468 82 -78.4084 83 -78.2909 84 -78.3622 85 -77.4463 86 -78.3005 87 -78.3680 88 -78.0261 89 -77.9548 90 -78.3515 91 -78.2771 92 -78.3502 93 -78.2061 94 -78.1867 95 -78.5153 96 -78.3021 97 -78.3169 98 -78.2957 99 -77.8013 100 -78.2740 101 -77.8581 102 -78.0742 103 -77.9303 104 -78.5728 105 -78.8618 106 -78.3385 107 -78.8647 108 -78.5877 109 -78.8043 110 -78.5642 111 -78.7561 112 -78.5198 113 -78.3818 114 -78.1839 115 -79.1789 116 -78.8104 117 -79.1414 118 -79.1602 119 -78.5808 120 -78.6553 121 -78.8792 122 -78.6411 123 -78.1852 124 -78.6443 125 -78.2369 126 -78.4084 127 -78.3005 128 -78.3515 129 -78.2061 130 -78.3021 131 -78.2740 132 -77.9303 133 -78.8618 134 -78.3385 135 -78.8647 136 -78.7561 137 -79.1789 138 -79.1602 139 -78.6411 140 -78.6443 141 -42.6222 142 -42.1436 143 -41.8853 144 -42.2314 145 -41.8222 146 -42.0559 147 -41.2886 148 -41.6297 149 -42.3226 150 -42.3894 151 -41.7738 152 -41.8287 153 -41.8012 154 -42.1071 155 -41.7156 156 -41.3027 157 -42.6222 158 -42.0385 159 -42.3422 160 -42.1436 161 -42.0988 162 -42.4225 163 -41.6102 164 -42.1123 165 -42.8299 166 -42.1382 167 -42.0825 168 -41.7950 169 -41.6531 170 -42.3083 171 -41.8853 172 -42.6308 173 -42.2314 174 -42.3136 175 -41.4002 176 -43.0290 177 -41.9721 178 -40.9351 179 -41.8222 180 -42.0559 181 -41.2886 182 -41.8863 183 -41.6297 184 -42.3226 185 -42.3894 186 -42.3290 187 -41.7738 188 -41.8287 189 -41.8012 190 -42.4461 191 -42.1071 192 -41.7156 193 -41.3027 194 -42.5673 195 -42.0385 196 -42.3422 197 -42.5922 198 -42.0988 199 -42.4225 200 -42.7856 201 -41.6102 202 -42.1123 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0.023120 -0.031704 0.002375 6.75968 0.71111 13.26773 -0.013144 -0.019144 0.011341 6.46921 7.32219 18.81306 0.004688 0.029186 -0.011104 0.76305 7.91739 19.51821 -0.016973 -0.012777 -0.036558 1.06629 1.43325 17.48262 -0.042309 -0.084559 0.017305 4.37621 22.48322 17.79262 -0.104838 0.130316 0.055550 -0.57559 24.39900 15.06165 -0.005091 -0.004684 0.020951 7.78002 1.11406 17.40668 0.010591 -0.024459 0.043489 5.57449 5.14209 17.64009 -0.047379 -0.017485 -0.005594 7.53309 13.25728 10.64638 0.049505 0.042818 -0.007770 5.97420 12.99465 10.60250 -0.018698 0.023496 -0.008541 1.64076 11.60073 11.63547 -0.009609 0.002125 0.011121 1.30124 11.71518 13.16139 0.019618 -0.009894 -0.016927 6.93844 7.08668 11.24775 0.075973 0.041025 0.045165 0.79948 18.25010 14.07487 -0.007270 -0.054811 -0.011306 7.14222 0.45002 20.52382 -0.042980 -0.072618 -0.005976 7.66077 8.37223 11.83608 -0.007324 -0.008236 -0.001372 0.03836 16.93702 13.62305 0.021498 0.026260 0.001624 7.62953 1.93686 20.95844 0.009940 0.059368 0.027303 2.62844 7.72780 16.62839 0.014362 0.008693 0.038950 5.01981 17.65698 8.77936 -0.033077 -0.003966 0.027392 2.56494 5.45276 19.68256 -0.039314 0.025603 0.040760 1.79787 8.27244 17.86931 -0.048122 0.013093 -0.000675 6.43499 17.29498 8.26257 -0.045815 -0.038200 0.006435 1.41744 5.29390 20.70016 0.002426 0.008724 -0.034601 8.58765 0.52432 10.64638 0.049505 0.042818 -0.007770 7.50150 10.71783 13.32867 0.031455 0.005374 -0.005270 -0.96826 15.15493 11.23079 -0.000257 -0.037112 0.007382 7.02876 0.26170 10.60250 -0.018698 0.023496 -0.008541 5.99473 10.92375 13.56590 -0.032375 -0.010340 -0.001299 -0.12976 14.44642 12.40591 -0.001059 -0.011006 0.037130 1.01233 8.52987 11.78672 0.042159 0.011311 -0.025157 6.72247 17.01393 13.82550 0.007234 0.001713 0.003145 0.61787 1.10707 21.16756 0.023559 0.094264 0.005566 1.18029 8.36273 13.33462 -0.011330 -0.011962 -0.008886 6.31772 16.95087 12.30680 -0.006205 -0.011995 -0.005192 0.93602 2.54610 20.61386 -0.013709 -0.064561 0.057469 2.12086 8.22181 8.94999 0.015687 -0.014745 0.008767 2.63906 7.16808 7.89440 0.012503 0.001429 -0.014596 0.58620 24.33369 11.63547 -0.009609 0.002125 0.011121 5.74615 14.28197 13.76911 0.015381 0.004514 -0.007349 0.24668 24.44814 13.16139 0.019618 -0.009894 -0.016927 6.31990 12.81935 13.71839 -0.010301 -0.030521 0.017921 5.06782 19.19810 18.42036 0.041123 0.021961 0.012639 -0.07093 21.45441 20.01407 0.026469 -0.018821 -0.008053 4.88481 20.78285 18.41679 0.015359 0.060989 0.008754 0.27067 19.83719 19.89707 0.046207 0.040119 0.009824 5.88388 19.81963 11.24775 0.075973 0.041025 0.045165 1.85403 5.51715 14.07487 -0.007270 -0.054811 -0.011306 6.08766 13.18298 20.52382 -0.042980 -0.072618 -0.005976 0.61528 14.93258 17.73118 0.089300 0.083425 0.061581 6.60621 21.10518 11.83608 -0.007324 -0.008236 -0.001372 1.09292 4.20406 13.62305 0.021498 0.026260 0.001624 6.57497 14.66982 20.95844 0.009940 0.059368 0.027303 -0.20062 14.29856 16.52646 -0.018875 -0.002660 -0.058433 1.57389 20.46075 16.62839 0.014362 0.008693 0.038950 6.07437 4.92402 8.77936 -0.033077 -0.003966 0.027392 1.51038 18.18572 19.68256 -0.039314 0.025603 0.040760 4.51145 10.11911 17.82356 0.336398 -0.147561 0.045020 0.74331 21.00540 17.86931 -0.048122 0.013093 -0.000675 7.48955 4.56203 8.26257 -0.045815 -0.038200 0.006435 0.36288 18.02686 20.70016 0.002426 0.008724 -0.034601 5.92405 10.16336 18.54293 -0.395488 0.009028 -0.201019 6.44694 23.45079 13.32867 0.031455 0.005374 -0.005270 0.08630 2.42198 11.23079 -0.000257 -0.037112 0.007382 -0.43136 11.62086 15.43726 -0.001011 -0.026722 -0.009760 4.94017 23.65670 13.56590 -0.032375 -0.010340 -0.001299 0.92480 1.71346 12.40591 -0.001059 -0.011006 0.037130 0.73273 12.61195 15.07321 0.013380 -0.014681 0.013865 -0.04223 21.26282 11.78672 0.042159 0.011311 -0.025157 7.77702 4.28097 13.82550 0.007234 0.001713 0.003145 -0.43669 13.84002 21.16756 0.023559 0.094264 0.005566 6.61175 14.61162 16.78909 -0.023335 -0.051464 -0.013066 0.12573 21.09569 13.33462 -0.011330 -0.011962 -0.008886 7.37228 4.21791 12.30680 -0.006205 -0.011995 -0.005192 -0.11854 15.27906 20.61386 -0.013709 -0.064561 0.057469 6.25295 13.08263 16.98710 0.025055 0.059632 0.004713 1.06630 20.95477 8.94999 0.015687 -0.014745 0.008767 5.06329 17.50060 16.90374 0.048358 -0.022627 -0.025447 1.58450 19.90104 7.89440 0.012503 0.001429 -0.014596 3.61708 17.99892 17.26764 -0.005153 0.032994 0.035961 6.80071 1.54901 13.76911 0.015381 0.004514 -0.007349 7.37445 0.08639 13.71839 -0.010301 -0.030521 0.017921 6.12238 6.46514 18.42036 0.041123 0.021961 0.012639 0.98363 8.72145 20.01407 0.026469 -0.018821 -0.008053 5.93937 8.04989 18.41679 0.015359 0.060989 0.008754 1.32523 7.10423 19.89707 0.046207 0.040119 0.009824 1.66984 2.19962 17.73118 0.089300 0.083425 0.061581 0.85394 1.56561 16.52646 -0.018875 -0.002660 -0.058433 3.45690 22.85206 17.82356 0.336398 -0.147561 0.045020 4.86949 22.89632 18.54293 -0.395488 0.009028 -0.201019 -1.48592 24.35382 15.43726 -0.001011 -0.026722 -0.009760 -0.32183 25.34490 15.07321 0.013380 -0.014681 0.013865 7.66631 1.87866 16.78909 -0.023335 -0.051464 -0.013066 7.30751 0.34968 16.98710 0.025055 0.059632 0.004713 6.11785 4.76765 16.90374 0.048358 -0.022627 -0.025447 4.67164 5.26597 17.26764 -0.005153 0.032994 0.035961 8.85554 7.91049 9.18200 -0.018943 0.010268 0.001466 4.74918 9.93523 10.32610 -0.023248 -0.012916 -0.046692 5.82226 6.63761 14.15164 0.011567 0.011322 -0.026371 1.89085 19.03868 11.15789 -0.007844 -0.011154 0.018700 5.77718 2.56192 18.93338 0.002149 -0.014043 0.000215 7.80098 20.64345 9.18200 -0.018943 0.010268 0.001466 -0.77845 17.42490 16.67792 -0.004623 0.000295 -0.012852 3.69462 22.66819 10.32610 -0.023248 -0.012916 -0.046692 2.82646 15.67681 15.36773 -0.026577 -0.003224 -0.013954 4.76770 19.37057 14.15164 0.011567 0.011322 -0.026371 2.94541 6.30572 11.15789 -0.007844 -0.011154 0.018700 4.72262 15.29488 18.93338 0.002149 -0.014043 0.000215 1.86536 12.69318 19.01173 -0.008621 -0.013298 -0.019845 0.27611 4.69194 16.67792 -0.004623 0.000295 -0.012852 3.88101 2.94385 15.36773 -0.026577 -0.003224 -0.013954 0.81080 25.42614 19.01173 -0.008621 -0.013298 -0.019845 1.63770 9.73290 10.32566 -0.006562 0.016548 0.003543 7.73367 10.28208 11.22434 -0.006771 0.013905 0.007546 3.08843 5.98826 15.64527 -0.027717 0.026362 0.030616 4.65852 19.65838 9.60831 -0.004038 0.023537 0.005062 2.83970 3.59383 18.37146 0.050336 -0.012858 0.020513 0.58315 22.46586 10.32566 -0.006562 0.016548 0.003543 5.98676 16.18728 15.54051 -0.016461 -0.008084 -0.008655 6.67911 23.01503 11.22434 -0.006771 0.013905 0.007546 -0.13554 14.94317 14.51683 0.004486 -0.005438 -0.023762 2.03387 18.72121 15.64527 -0.027717 0.026362 0.030616 5.71308 6.92543 9.60831 -0.004038 0.023537 0.005062 1.78514 16.32678 18.37146 0.050336 -0.012858 0.020513 4.59331 12.05040 20.05764 0.025603 -0.010283 -0.000073 7.04131 3.45433 15.54051 -0.016461 -0.008084 -0.008655 0.91902 2.21021 14.51683 0.004486 -0.005438 -0.023762 3.53876 24.78335 20.05764 0.025603 -0.010283 -0.000073 ----------------------------------------------------------------------------------- total drift: -0.073956 0.015479 -0.048100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9068164515 eV energy without entropy= -1371.9068164515 energy(sigma->0) = -1371.90681645 d Force = 0.1440038E-01[ 0.126E-01, 0.162E-01] d Energy = 0.1435102E-01 0.494E-04 d Force =-0.1038514E+02[-0.102E+02,-0.105E+02] d Ewald =-0.1038552E+02 0.386E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014351 1 .order -0.014400 -0.016228 -0.012573 (g-gl).g = 0.448E-01 g.g = 0.968E-01 gl.gl = 0.475E-01 g(Force) = 0.968E-01 g(Stress)= 0.000E+00 ortho = 0.729E-02 gamma = 0.94435 trial = 0.15650 opt step = 0.62600 (harmonic = 0.69475) maximal distance =0.06598372 next E = -1371.928486 (d E = -0.03602) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1093241E+00 (-0.6684829E+01) number of electron 1120.0000009 magnetization augmentation part 70.0600298 magnetization free energy = -0.135106791050E+04 energy without entropy= -0.135106791050E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1359199E+00 (-0.1402040E+00) number of electron 1120.0000009 magnetization augmentation part 70.0593256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9485 0.9485 free energy = -0.135120383035E+04 energy without entropy= -0.135120383035E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2586309E-02 (-0.2723562E-02) number of electron 1120.0000009 magnetization augmentation part 70.0542562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 1.0448 1.7407 free energy = -0.135120124404E+04 energy without entropy= -0.135120124404E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8228248E-03 (-0.2307277E-02) number of electron 1120.0000009 magnetization augmentation part 70.0536415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 2.0947 0.9660 0.9660 free energy = -0.135120206686E+04 energy without entropy= -0.135120206686E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1822731E-04 (-0.4122881E-03) number of electron 1120.0000009 magnetization augmentation part 70.0536243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 2.4862 1.0676 1.0676 0.8360 free energy = -0.135120204864E+04 energy without entropy= -0.135120204864E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1368044E-03 (-0.1041728E-03) number of electron 1120.0000009 magnetization augmentation part 70.0533157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 2.5082 1.1605 1.1605 0.9653 0.9653 free energy = -0.135120218544E+04 energy without entropy= -0.135120218544E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.6372778E-05 (-0.8297786E-05) number of electron 1120.0000009 magnetization augmentation part 70.0533157 magnetization free energy = -0.135120217907E+04 energy without entropy= -0.135120217907E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3185 2 -42.7123 3 -43.3185 4 -42.7839 5 -42.8914 6 -42.9382 7 -42.7691 8 -42.7123 9 -42.5885 10 -42.7839 11 -42.8914 12 -42.9843 13 -42.9382 14 -42.7691 15 -42.5885 16 -42.9843 17 -98.0642 18 -98.7741 19 -98.7071 20 -98.1098 21 -98.0642 22 -98.5328 23 -98.7680 24 -98.7741 25 -98.7071 26 -98.1098 27 -98.7697 28 -98.5328 29 -98.7680 30 -98.6079 31 -98.7697 32 -98.6079 33 -77.6525 34 -77.8812 35 -77.8736 36 -77.2580 37 -78.8346 38 -77.6525 39 -78.1094 40 -78.4416 41 -78.2729 42 -78.4637 43 -77.6380 44 -78.3041 45 -78.3414 46 -77.4427 47 -78.3718 48 -77.9997 49 -77.9381 50 -77.8812 51 -78.2843 52 -78.3386 53 -77.8736 54 -78.1729 55 -78.5200 56 -78.3211 57 -78.2947 58 -77.7805 59 -77.2580 60 -77.8479 61 -78.0890 62 -78.5806 63 -78.5986 64 -78.8031 65 -78.5514 66 -78.5360 67 -78.3870 68 -78.1896 69 -78.8346 70 -78.8087 71 -79.1347 72 -78.5764 73 -78.6557 74 -78.8701 75 -78.1872 76 -78.1094 77 -78.4416 78 -78.2428 79 -78.2729 80 -78.4637 81 -77.6380 82 -78.3986 83 -78.3041 84 -78.3414 85 -77.4427 86 -78.2726 87 -78.3718 88 -77.9997 89 -77.9381 90 -78.3235 91 -78.2843 92 -78.3386 93 -78.2116 94 -78.1729 95 -78.5200 96 -78.3112 97 -78.3211 98 -78.2947 99 -77.7805 100 -78.2621 101 -77.8479 102 -78.0890 103 -77.9476 104 -78.5806 105 -78.8637 106 -78.3244 107 -78.8619 108 -78.5986 109 -78.8031 110 -78.5514 111 -78.7480 112 -78.5360 113 -78.3870 114 -78.1896 115 -79.1304 116 -78.8087 117 -79.1347 118 -79.1568 119 -78.5764 120 -78.6557 121 -78.8701 122 -78.6510 123 -78.1872 124 -78.6410 125 -78.2428 126 -78.3986 127 -78.2726 128 -78.3235 129 -78.2116 130 -78.3112 131 -78.2621 132 -77.9476 133 -78.8637 134 -78.3244 135 -78.8619 136 -78.7480 137 -79.1304 138 -79.1568 139 -78.6510 140 -78.6410 141 -42.6092 142 -42.1136 143 -41.8931 144 -42.2585 145 -41.8387 146 -42.0629 147 -41.2537 148 -41.6506 149 -42.3179 150 -42.3776 151 -41.7668 152 -41.8462 153 -41.8278 154 -42.1124 155 -41.7247 156 -41.3433 157 -42.6092 158 -42.0368 159 -42.3697 160 -42.1136 161 -42.0921 162 -42.4077 163 -41.5852 164 -42.1110 165 -42.8347 166 -42.1458 167 -42.0765 168 -41.7792 169 -41.6554 170 -42.3080 171 -41.8931 172 -42.6271 173 -42.2585 174 -42.3085 175 -41.3957 176 -43.0329 177 -41.9379 178 -40.9372 179 -41.8387 180 -42.0629 181 -41.2537 182 -41.8465 183 -41.6506 184 -42.3179 185 -42.3776 186 -42.3163 187 -41.7668 188 -41.8462 189 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21.16211 0.000555 0.072494 0.050415 1.17560 8.36865 13.33324 0.000423 0.006101 0.023340 6.31261 16.95442 12.30874 0.009663 0.000819 0.006928 0.93088 2.54196 20.61919 -0.008864 -0.086221 0.048867 2.11748 8.22479 8.94525 0.016243 -0.016127 0.009378 2.62843 7.16830 7.88858 0.006120 0.001683 -0.007071 0.58329 24.33214 11.64025 -0.010647 0.000787 0.003266 5.73854 14.28950 13.76751 0.015233 -0.019138 -0.025065 0.23839 24.45308 13.16343 -0.013140 -0.046324 0.043449 6.32394 12.83108 13.71369 -0.042899 -0.003607 -0.005374 5.06620 19.20268 18.41971 0.043337 0.024814 0.005694 -0.06966 21.44676 20.02935 0.041581 0.009576 0.005616 4.89902 20.79075 18.40834 0.014535 0.071071 0.020661 0.27515 19.83219 19.89762 0.039100 0.054261 0.006425 5.87964 19.81982 11.25298 0.054934 0.035243 0.018713 1.85411 5.52519 14.07362 0.000390 -0.047177 -0.003354 6.08763 13.18104 20.52130 -0.006849 -0.053155 0.001129 0.61532 14.92978 17.72482 0.022079 -0.005124 0.051176 6.60361 21.10565 11.83651 -0.007706 0.015310 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4.28405 13.82658 0.013927 0.008967 -0.009303 -0.43563 13.83032 21.16211 0.000555 0.072494 0.050415 6.61647 14.61605 16.78850 -0.013357 -0.062095 0.013124 0.12104 21.10160 13.33324 0.000423 0.006101 0.023340 7.36717 4.22147 12.30874 0.009663 0.000819 0.006928 -0.12368 15.27492 20.61919 -0.008864 -0.086221 0.048867 6.26066 13.08785 16.97932 0.007473 0.012667 0.002688 1.06292 20.95774 8.94525 0.016243 -0.016127 0.009378 5.06480 17.50404 16.90550 0.003137 0.003947 0.029457 1.57387 19.90125 7.88858 0.006120 0.001683 -0.007071 3.61614 18.00238 17.26218 -0.045638 0.040856 0.019607 6.79310 1.55655 13.76751 0.015233 -0.019138 -0.025065 7.37850 0.09813 13.71369 -0.042899 -0.003607 -0.005374 6.12076 6.46973 18.41971 0.043337 0.024814 0.005694 0.98490 8.71380 20.02935 0.041581 0.009576 0.005616 5.95358 8.05779 18.40834 0.014535 0.071071 0.020661 1.32971 7.09923 19.89762 0.039100 0.054261 0.006425 1.66988 2.19683 17.72482 0.022079 -0.005124 0.051176 0.84844 1.56203 16.52334 -0.015085 -0.011291 -0.027747 3.41611 22.80081 17.74177 0.413786 -0.111590 0.129147 4.78633 22.94581 18.54703 -0.464083 -0.000358 -0.241165 -1.47721 24.36210 15.45373 0.034353 -0.036046 -0.026374 -0.30818 25.34638 15.08105 -0.000909 -0.091653 0.014667 7.67102 1.88309 16.78850 -0.013357 -0.062095 0.013124 7.31522 0.35489 16.97932 0.007473 0.012667 0.002688 6.11936 4.77108 16.90550 0.003137 0.003947 0.029457 4.67070 5.26942 17.26218 -0.045638 0.040856 0.019607 8.85482 7.90812 9.18324 -0.021900 0.007589 0.000573 4.75204 9.93657 10.32985 -0.024144 -0.013307 -0.048352 5.82677 6.63465 14.15807 0.009510 0.015550 -0.032054 1.88753 19.04249 11.15690 -0.008969 -0.011814 0.016590 5.77756 2.56456 18.93310 0.009592 -0.013391 0.002776 7.80026 20.64107 9.18324 -0.021900 0.007589 0.000573 -0.77445 17.42515 16.67977 -0.007057 -0.002426 -0.008639 3.69748 22.66953 10.32985 -0.024144 -0.013307 -0.048352 2.83074 15.67554 15.37241 -0.026779 -0.010009 -0.012850 4.77221 19.36760 14.15807 0.009510 0.015550 -0.032054 2.94208 6.30954 11.15690 -0.008969 -0.011814 0.016590 4.72300 15.29752 18.93310 0.009592 -0.013391 0.002776 1.87065 12.69357 19.01398 -0.014883 -0.016408 -0.024331 0.28011 4.69220 16.67977 -0.007057 -0.002426 -0.008639 3.88530 2.94258 15.37241 -0.026779 -0.010009 -0.012850 0.81610 25.42652 19.01398 -0.014883 -0.016408 -0.024331 1.63938 9.73457 10.32395 -0.003906 0.020658 0.004887 7.73917 10.28509 11.22052 -0.008753 0.008304 0.006531 3.09195 5.98640 15.64416 -0.027390 0.030625 0.033355 4.65717 19.65827 9.60997 -0.004086 0.024502 0.005839 2.83761 3.58999 18.36711 0.051912 -0.026678 0.020961 0.58483 22.46753 10.32395 -0.003906 0.020658 0.004887 5.99040 16.19260 15.54292 -0.022436 -0.010110 -0.003835 6.68461 23.01805 11.22052 -0.008753 0.008304 0.006531 -0.13247 14.95044 14.51495 0.006960 -0.006083 -0.026332 2.03739 18.71935 15.64416 -0.027390 0.030625 0.033355 5.71173 6.92532 9.60997 -0.004086 0.024502 0.005839 1.78305 16.32295 18.36711 0.051912 -0.026678 0.020961 4.59792 12.05065 20.06556 0.031049 -0.012733 -0.000300 7.04496 3.45964 15.54292 -0.022436 -0.010110 -0.003835 0.92209 2.21748 14.51495 0.006960 -0.006083 -0.026332 3.54336 24.78360 20.06556 0.031049 -0.012733 -0.000300 ----------------------------------------------------------------------------------- total drift: 0.012512 0.001226 -0.083708 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9285086185 eV energy without entropy= -1371.9285086185 energy(sigma->0) = -1371.92850862 d Force = 0.2064420E-01[ 0.357E-02, 0.377E-01] d Energy = 0.2169217E-01-0.105E-02 d Force =-0.2945919E+02[-0.282E+02,-0.307E+02] d Ewald =-0.2945847E+02-0.713E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3858043E-02 (-0.9737617E+00) number of electron 1120.0000014 magnetization augmentation part 70.0578327 magnetization free energy = -0.135120604348E+04 energy without entropy= -0.135120604348E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2016255E-01 (-0.2086143E-01) number of electron 1120.0000014 magnetization augmentation part 70.0570226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0590 1.0590 free energy = -0.135122620604E+04 energy without entropy= -0.135122620604E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5889984E-03 (-0.4429357E-03) number of electron 1120.0000014 magnetization augmentation part 70.0561703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4549 1.0105 1.8993 free energy = -0.135122561704E+04 energy without entropy= -0.135122561704E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1074544E-03 (-0.3134243E-03) number of electron 1120.0000014 magnetization augmentation part 70.0565061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 2.1943 0.9845 0.9845 free energy = -0.135122572449E+04 energy without entropy= -0.135122572449E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.2700908E-05 (-0.5699202E-04) number of electron 1120.0000014 magnetization augmentation part 70.0564814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 2.4722 1.0867 1.0867 0.8370 free energy = -0.135122572179E+04 energy without entropy= -0.135122572179E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1611737E-04 (-0.1282908E-04) number of electron 1120.0000014 magnetization augmentation part 70.0564067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3481 2.5249 1.1890 1.1890 0.9188 0.9188 free energy = -0.135122573791E+04 energy without entropy= -0.135122573791E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4249145E-05 (-0.5497264E-06) number of electron 1120.0000014 magnetization augmentation part 70.0564067 magnetization free energy = -0.135122574216E+04 energy without entropy= -0.135122574216E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3298 2 -42.7141 3 -43.3298 4 -42.7930 5 -42.8988 6 -42.9353 7 -42.7812 8 -42.7141 9 -42.5838 10 -42.7930 11 -42.8988 12 -42.9843 13 -42.9353 14 -42.7812 15 -42.5838 16 -42.9843 17 -98.0676 18 -98.7781 19 -98.7110 20 -98.1019 21 -98.0676 22 -98.5346 23 -98.7748 24 -98.7781 25 -98.7110 26 -98.1019 27 -98.7610 28 -98.5346 29 -98.7748 30 -98.6111 31 -98.7610 32 -98.6111 33 -77.6798 34 -77.8942 35 -77.9002 36 -77.2061 37 -78.8292 38 -77.6798 39 -78.1066 40 -78.4530 41 -78.2803 42 -78.4572 43 -77.6288 44 -78.3064 45 -78.3504 46 -77.4286 47 -78.3745 48 -78.0136 49 -77.9380 50 -77.8942 51 -78.2853 52 -78.3551 53 -77.9002 54 -78.1819 55 -78.5298 56 -78.3246 57 -78.2940 58 -77.7764 59 -77.2061 60 -77.8491 61 -78.0782 62 -78.5907 63 -78.6052 64 -78.8046 65 -78.5390 66 -78.5433 67 -78.3956 68 -78.1834 69 -78.8292 70 -78.8017 71 -79.1303 72 -78.5790 73 -78.6564 74 -78.8651 75 -78.1908 76 -78.1066 77 -78.4530 78 -78.2530 79 -78.2803 80 -78.4572 81 -77.6288 82 -78.3935 83 -78.3064 84 -78.3504 85 -77.4286 86 -78.2691 87 -78.3745 88 -78.0136 89 -77.9380 90 -78.3136 91 -78.2853 92 -78.3551 93 -78.2185 94 -78.1819 95 -78.5298 96 -78.3062 97 -78.3246 98 -78.2940 99 -77.7764 100 -78.2469 101 -77.8491 102 -78.0782 103 -77.9483 104 -78.5907 105 -78.8680 106 -78.3230 107 -78.8599 108 -78.6052 109 -78.8046 110 -78.5390 111 -78.7437 112 -78.5433 113 -78.3956 114 -78.1834 115 -79.1241 116 -78.8017 117 -79.1303 118 -79.1656 119 -78.5790 120 -78.6564 121 -78.8651 122 -78.6553 123 -78.1908 124 -78.6379 125 -78.2530 126 -78.3935 127 -78.2691 128 -78.3136 129 -78.2185 130 -78.3062 131 -78.2469 132 -77.9483 133 -78.8680 134 -78.3230 135 -78.8599 136 -78.7437 137 -79.1241 138 -79.1656 139 -78.6553 140 -78.6379 141 -42.6054 142 -42.1101 143 -41.9011 144 -42.2564 145 -41.8558 146 -42.0647 147 -41.2308 148 -41.6549 149 -42.3239 150 -42.3693 151 -41.7717 152 -41.8406 153 -41.8185 154 -42.1203 155 -41.7377 156 -41.3352 157 -42.6054 158 -42.0225 159 -42.3583 160 -42.1101 161 -42.0899 162 -42.4127 163 -41.5867 164 -42.1136 165 -42.8212 166 -42.1460 167 -42.0792 168 -41.7813 169 -41.6594 170 -42.3099 171 -41.9011 172 -42.6330 173 -42.2564 174 -42.3198 175 -41.3963 176 -43.0169 177 -41.9304 178 -40.9381 179 -41.8558 180 -42.0647 181 -41.2308 182 -41.8326 183 -41.6549 184 -42.3239 185 -42.3693 186 -42.3061 187 -41.7717 188 -41.8406 189 -41.8185 190 -42.4119 191 -42.1203 192 -41.7377 193 -41.3352 194 -42.5155 195 -42.0225 196 -42.3583 197 -42.5812 198 -42.0899 199 -42.4127 200 -42.7921 201 -41.5867 202 -42.1136 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2.63814 7.72332 16.61821 0.005158 0.036037 0.072144 5.02080 17.65608 8.78301 -0.046281 -0.000779 0.028427 2.56246 5.43818 19.67787 -0.003723 -0.013578 -0.010191 1.82749 8.26906 17.87463 -0.048718 0.023376 -0.013270 6.43298 17.28995 8.26745 0.021021 -0.011651 -0.015557 1.42496 5.28488 20.70451 -0.062040 -0.044814 -0.014570 8.56884 0.50187 10.64214 0.048321 0.030720 0.007315 7.50614 10.72323 13.31736 0.024018 0.011734 -0.005957 -0.97322 15.14430 11.22446 -0.066661 0.008975 0.008942 7.00272 0.26109 10.59727 0.004847 0.017850 0.005315 6.00040 10.93529 13.56565 0.003271 -0.012350 0.008185 -0.13041 14.44573 12.40188 -0.022797 -0.008689 0.025354 1.00293 8.54296 11.78410 0.042402 -0.032745 0.020290 6.72138 17.01825 13.82687 0.012722 0.005808 -0.004137 0.61933 1.09463 21.16068 0.012982 0.076111 0.026411 1.17386 8.37093 13.33301 -0.006773 -0.005552 0.006492 6.31081 16.95576 12.30955 0.010086 -0.000396 0.004109 0.92885 2.53938 20.62177 -0.005700 -0.050055 0.042798 2.11641 8.22571 8.94360 0.017093 -0.011071 0.011189 2.62453 7.16840 7.88632 0.002240 0.002850 -0.002373 0.58208 24.33157 11.64208 -0.007755 0.000175 -0.003616 5.73588 14.29208 13.76662 0.019457 -0.017124 -0.021427 0.23513 24.45437 13.16472 0.012698 -0.018900 0.010625 6.32494 12.83542 13.71187 -0.026009 -0.021575 0.009519 5.06612 19.20469 18.41953 0.040087 0.028093 0.001252 -0.06868 21.44401 20.03512 0.028649 -0.031953 -0.026741 4.90450 20.79456 18.40543 0.012276 0.069127 0.024003 0.27730 19.83097 19.89791 0.037569 0.043731 0.004891 5.87871 19.82032 11.25516 0.030387 0.021444 -0.006969 1.85414 5.52762 14.07311 -0.001087 -0.043618 -0.007193 6.08754 13.17967 20.52038 0.017517 -0.029948 0.007429 0.61560 14.92868 17.72307 0.001574 -0.031126 0.043469 6.60254 21.10601 11.83663 -0.006647 0.008134 0.000188 1.09609 4.21529 13.62420 0.013264 -0.000676 -0.005599 6.57604 14.66599 20.96070 0.027711 0.031595 0.010600 -0.20836 14.29351 16.52184 -0.005622 -0.012240 0.000119 1.58358 20.45627 16.61821 0.005158 0.036037 0.072144 6.07535 4.92312 8.78301 -0.046281 -0.000779 0.028427 1.50790 18.17114 19.67787 -0.003723 -0.013578 -0.010191 4.46044 10.04737 17.71280 0.253748 -0.051332 0.139277 0.77293 21.00201 17.87463 -0.048718 0.023376 -0.013270 7.48754 4.55699 8.26745 0.021021 -0.011651 -0.015557 0.37040 18.01784 20.70451 -0.062040 -0.044814 -0.014570 5.80425 10.23132 18.54564 -0.413369 0.044426 -0.164111 6.45158 23.45619 13.31736 0.024018 0.011734 -0.005957 0.08134 2.41135 11.22446 -0.066661 0.008975 0.008942 -0.41898 11.63180 15.45955 0.010213 -0.033967 -0.018408 4.94584 23.66825 13.56565 0.003271 -0.012350 0.008185 0.92415 1.71278 12.40188 -0.022797 -0.008689 0.025354 0.75146 12.61287 15.08416 0.010824 -0.038169 0.018010 -0.05162 21.27591 11.78410 0.042402 -0.032745 0.020290 7.77593 4.28530 13.82687 0.012722 0.005808 -0.004137 -0.43522 13.82758 21.16068 0.012982 0.076111 0.026411 6.61806 14.61695 16.78844 -0.011539 -0.038722 0.004774 0.11930 21.10389 13.33301 -0.006773 -0.005552 0.006492 7.36537 4.22281 12.30955 0.010086 -0.000396 0.004109 -0.12571 15.27233 20.62177 -0.005700 -0.050055 0.042798 6.26363 13.08995 16.97644 0.000356 -0.005428 0.004080 1.06185 20.95866 8.94360 0.017093 -0.011071 0.011189 5.06540 17.50537 16.90651 0.005659 -0.002387 0.013630 1.56997 19.90135 7.88632 0.002240 0.002850 -0.002373 3.61524 18.00416 17.26038 -0.025200 0.035983 0.021491 6.79044 1.55913 13.76662 0.019457 -0.017124 -0.021427 7.37950 0.10247 13.71187 -0.026009 -0.021575 0.009519 6.12068 6.47173 18.41953 0.040087 0.028093 0.001252 0.98588 8.71106 20.03512 0.028649 -0.031953 -0.026741 5.95906 8.06160 18.40543 0.012276 0.069127 0.024003 1.33186 7.09802 19.89791 0.037569 0.043731 0.004891 1.67016 2.19572 17.72307 0.001574 -0.031126 0.043469 0.84620 1.56055 16.52184 -0.005622 -0.012240 0.000119 3.40588 22.78033 17.71280 0.253748 -0.051332 0.139277 4.74969 22.96428 18.54564 -0.413369 0.044426 -0.164111 -1.47354 24.36476 15.45955 0.010213 -0.033967 -0.018408 -0.30310 25.34583 15.08416 0.010824 -0.038169 0.018010 7.67262 1.88400 16.78844 -0.011539 -0.038722 0.004774 7.31819 0.35699 16.97644 0.000356 -0.005428 0.004080 6.11996 4.77241 16.90651 0.005659 -0.002387 0.013630 4.66980 5.27120 17.26038 -0.025200 0.035983 0.021491 8.85429 7.90732 9.18372 -0.022034 0.009886 0.000676 4.75282 9.93691 10.33066 -0.026801 -0.008417 -0.054367 5.82856 6.63373 14.16009 0.007508 0.016523 -0.033725 1.88618 19.04377 11.15673 -0.008216 -0.012022 0.018942 5.77782 2.56539 18.93303 0.013275 -0.012252 0.004679 7.79973 20.64028 9.18372 -0.022034 0.009886 0.000676 -0.77305 17.42522 16.68036 -0.007764 -0.003549 -0.007561 3.69826 22.66987 10.33066 -0.026801 -0.008417 -0.054367 2.83202 15.67494 15.37401 -0.025801 -0.009518 -0.010926 4.77400 19.36668 14.16009 0.007508 0.016523 -0.033725 2.94073 6.31082 11.15673 -0.008216 -0.012022 0.018942 4.72326 15.29834 18.93303 0.013275 -0.012252 0.004679 1.87245 12.69351 19.01453 -0.016362 -0.016798 -0.023647 0.28151 4.69226 16.68036 -0.007764 -0.003549 -0.007561 3.88657 2.94199 15.37401 -0.025801 -0.009518 -0.010926 0.81789 25.42647 19.01453 -0.016362 -0.016798 -0.023647 1.63996 9.73545 10.32337 -0.005410 0.021499 0.007807 7.74112 10.28632 11.21918 -0.009891 0.003011 0.007208 3.09293 5.98607 15.64414 -0.027726 0.031153 0.033227 4.65661 19.65852 9.61067 -0.004345 0.020416 0.002896 2.83746 3.58824 18.36573 0.052383 -0.027216 0.021095 0.58541 22.46840 10.32337 -0.005410 0.021499 0.007807 5.99150 16.19446 15.54377 -0.021941 -0.012880 -0.004547 6.68656 23.01928 11.21918 -0.009891 0.003011 0.007208 -0.13124 14.95308 14.51394 0.005483 -0.007925 -0.023745 2.03837 18.71903 15.64414 -0.027726 0.031153 0.033227 5.71117 6.92557 9.61067 -0.004345 0.020416 0.002896 1.78290 16.32119 18.36573 0.052383 -0.027216 0.021095 4.60001 12.05059 20.06851 0.029484 -0.019044 -0.003706 7.04605 3.46151 15.54377 -0.021941 -0.012880 -0.004547 0.92332 2.22012 14.51394 0.005483 -0.007925 -0.023745 3.54545 24.78355 20.06851 0.029484 -0.019044 -0.003706 ----------------------------------------------------------------------------------- total drift: -0.023882 0.009330 -0.088845 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9511364344 eV energy without entropy= -1371.9511364344 energy(sigma->0) = -1371.95113643 d Force = 0.2268914E-01[ 0.156E-01, 0.298E-01] d Energy = 0.2262782E-01 0.613E-04 d Force =-0.1413130E+02[-0.140E+02,-0.143E+02] d Ewald =-0.1413250E+02 0.119E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022628 1 .order -0.022689 -0.029826 -0.015552 (g-gl).g = 0.678E-01 g.g = 0.114E+00 gl.gl = 0.968E-01 g(Force) = 0.114E+00 g(Stress)= 0.000E+00 ortho = 0.761E-02 gamma = 0.69991 trial = 0.25040 opt step = 0.53924 (harmonic = 0.52321) maximal distance =0.03977243 next E = -1371.960012 (d E = -0.03150) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1442976E-01 (-0.1295061E+01) number of electron 1120.0000018 magnetization augmentation part 70.0602617 magnetization free energy = -0.135121130815E+04 energy without entropy= -0.135121130815E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2659200E-01 (-0.2758450E-01) number of electron 1120.0000018 magnetization augmentation part 70.0596486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0601 1.0601 free energy = -0.135123790015E+04 energy without entropy= -0.135123790015E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.8118606E-03 (-0.5725551E-03) number of electron 1120.0000018 magnetization augmentation part 70.0586302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 1.0100 1.9054 free energy = -0.135123708829E+04 energy without entropy= -0.135123708829E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9119273E-04 (-0.4186976E-03) number of electron 1120.0000018 magnetization augmentation part 70.0587919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 2.1905 0.9812 0.9812 free energy = -0.135123717949E+04 energy without entropy= -0.135123717949E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.6485745E-05 (-0.7500239E-04) number of electron 1120.0000018 magnetization augmentation part 70.0589117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3709 2.4660 1.0885 1.0885 0.8405 free energy = -0.135123717300E+04 energy without entropy= -0.135123717300E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2497488E-04 (-0.1822654E-04) number of electron 1120.0000018 magnetization augmentation part 70.0588208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3490 2.5239 1.1880 1.1880 0.9226 0.9226 free energy = -0.135123719798E+04 energy without entropy= -0.135123719798E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1101775E-04 (-0.9242239E-06) number of electron 1120.0000018 magnetization augmentation part 70.0588008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 2.6823 1.8359 1.0090 1.0090 1.1338 0.8463 free energy = -0.135123720899E+04 energy without entropy= -0.135123720899E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.2287302E-04 (-0.1422465E-05) number of electron 1120.0000018 magnetization augmentation part 70.0588392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 2.7129 1.5131 1.5131 1.0619 1.0619 0.9466 0.9466 free energy = -0.135123723187E+04 energy without entropy= -0.135123723187E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1623208E-04 (-0.1225419E-06) number of electron 1120.0000018 magnetization augmentation part 70.0588566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 2.6213 2.1491 1.0813 1.0813 1.1550 1.1550 0.8828 0.8828 free energy = -0.135123724810E+04 energy without entropy= -0.135123724810E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1384130E-04 ( 0.1186982E-06) number of electron 1120.0000018 magnetization augmentation part 70.0588563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 2.5644 2.5644 1.4829 1.0197 1.0197 1.1221 0.9184 1.0145 1.0145 free energy = -0.135123726194E+04 energy without entropy= -0.135123726194E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1957094E-04 ( 0.1246603E-06) number of electron 1120.0000018 magnetization augmentation part 70.0588592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 3.1717 2.6193 1.8654 1.0819 1.0819 1.0641 1.0641 1.0650 0.8349 0.8349 free energy = -0.135123728151E+04 energy without entropy= -0.135123728151E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1374241E-04 ( 0.1278080E-06) number of electron 1120.0000018 magnetization augmentation part 70.0588725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 3.6500 2.6679 1.7647 1.0548 1.0548 1.1441 1.1441 1.2116 0.8572 0.8572 0.6849 free energy = -0.135123729525E+04 energy without entropy= -0.135123729525E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.9322481E-05 ( 0.1850799E-06) number of electron 1120.0000018 magnetization augmentation part 70.0588725 magnetization free energy = -0.135123730457E+04 energy without entropy= -0.135123730457E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3463 2 -42.7176 3 -43.3463 4 -42.8046 5 -42.9102 6 -42.9329 7 -42.7961 8 -42.7176 9 -42.5781 10 -42.8046 11 -42.9102 12 -42.9837 13 -42.9329 14 -42.7961 15 -42.5781 16 -42.9837 17 -98.0716 18 -98.7836 19 -98.7195 20 -98.0920 21 -98.0716 22 -98.5370 23 -98.7846 24 -98.7836 25 -98.7195 26 -98.0920 27 -98.7522 28 -98.5370 29 -98.7846 30 -98.6148 31 -98.7522 32 -98.6148 33 -77.7118 34 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7.14199 0.44514 20.51931 0.046118 -0.002560 0.014414 7.65587 8.37347 11.83677 -0.005759 0.000476 0.003820 0.04272 16.95202 13.62450 0.005354 -0.031122 -0.005734 7.63125 1.93213 20.96151 0.024373 0.035337 0.011452 2.64122 7.72232 16.61573 0.005784 0.030713 0.074672 5.02039 17.65612 8.78459 -0.019349 -0.037930 0.011556 2.56169 5.43337 19.67618 -0.010511 -0.001765 0.002693 1.83636 8.26826 17.87608 -0.056685 0.020431 -0.004682 6.43245 17.28820 8.26887 0.033528 -0.005699 -0.021724 1.42664 5.28148 20.70576 -0.056309 -0.031828 -0.018895 8.56349 0.49519 10.64084 0.039607 0.025041 0.011360 7.50806 10.72494 13.31357 -0.002127 0.023166 0.014960 -0.97556 15.14113 11.22252 -0.054144 0.000508 0.014501 6.99449 0.26116 10.59563 0.017040 0.008294 0.012054 6.00222 10.93882 13.56569 0.002228 -0.016550 0.004016 -0.13083 14.44545 12.40058 -0.025722 -0.010154 0.058245 1.00040 8.54673 11.78352 0.044936 -0.031469 0.015516 6.72117 17.01970 13.82720 0.010879 0.002173 0.001996 0.61980 1.09146 21.15904 0.027065 0.080572 -0.001256 1.17184 8.37357 13.33274 -0.015369 -0.018592 -0.012455 6.30875 16.95730 12.31048 0.010365 -0.001217 0.001455 0.92652 2.53639 20.62474 -0.002286 -0.008762 0.035722 2.11518 8.22676 8.94169 0.017584 -0.004543 0.012991 2.62004 7.16851 7.88371 -0.002292 0.004925 0.002814 0.58068 24.33092 11.64418 -0.004517 -0.000613 -0.012270 5.73281 14.29506 13.76558 0.024260 -0.014963 -0.017164 0.23138 24.45585 13.16620 0.042668 0.012626 -0.027214 6.32608 12.84042 13.70977 -0.007180 -0.041322 0.025907 5.06603 19.20701 18.41933 0.036057 0.031798 -0.004143 -0.06755 21.44085 20.04178 0.013697 -0.080297 -0.065289 4.91082 20.79895 18.40208 0.008621 0.067204 0.028219 0.27978 19.82958 19.89824 0.035820 0.031015 0.003043 5.87765 19.82089 11.25767 0.001513 0.005806 -0.036484 1.85418 5.53042 14.07252 -0.002607 -0.039103 -0.011523 6.08743 13.17810 20.51931 0.046118 -0.002560 0.014414 0.61592 14.92740 17.72105 -0.022079 -0.060554 0.034504 6.60131 21.10643 11.83677 -0.005759 0.000476 0.003820 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3.39408 22.75670 17.67938 0.123839 -0.003803 0.149575 4.70742 22.98558 18.54405 -0.384233 0.073672 -0.116027 -1.46931 24.36782 15.46628 -0.015860 -0.031204 -0.008996 -0.29723 25.34519 15.08774 0.024700 0.023674 0.021566 7.67447 1.88504 16.78837 -0.009854 -0.011638 -0.005108 7.32161 0.35941 16.97313 -0.008235 -0.026411 0.005025 6.12065 4.77395 16.90768 0.007807 -0.009492 -0.004853 4.66876 5.27326 17.25830 -0.001739 0.030186 0.023540 8.85368 7.90641 9.18426 -0.023015 0.013621 0.000998 4.75371 9.93730 10.33160 -0.028784 -0.002933 -0.061677 5.83064 6.63267 14.16241 0.006799 0.017715 -0.033842 1.88462 19.04525 11.15653 -0.005910 -0.011238 0.020979 5.77812 2.56634 18.93295 0.016753 -0.010924 0.006368 7.79912 20.63936 9.18426 -0.023015 0.013621 0.000998 -0.77142 17.42529 16.68104 -0.008732 -0.006153 -0.006335 3.69915 22.67026 10.33160 -0.028784 -0.002933 -0.061677 2.83349 15.67425 15.37584 -0.025131 -0.008861 -0.008170 4.77608 19.36562 14.16241 0.006799 0.017715 -0.033842 2.93918 6.31229 11.15653 -0.005910 -0.011238 0.020979 4.72356 15.29929 18.93295 0.016753 -0.010924 0.006368 1.87452 12.69345 19.01516 -0.018967 -0.016923 -0.024443 0.28313 4.69234 16.68104 -0.008732 -0.006153 -0.006335 3.88805 2.94130 15.37584 -0.025131 -0.008861 -0.008170 0.81996 25.42640 19.01516 -0.018967 -0.016923 -0.024443 1.64063 9.73645 10.32270 -0.007949 0.020718 0.011181 7.74337 10.28774 11.21762 -0.009776 -0.002370 0.009031 3.09406 5.98570 15.64413 -0.028815 0.031556 0.032163 4.65597 19.65882 9.61147 -0.004534 0.013471 -0.000756 2.83729 3.58621 18.36415 0.051043 -0.028840 0.020992 0.58608 22.46941 10.32270 -0.007949 0.020718 0.011181 5.99275 16.19661 15.54476 -0.021715 -0.015626 -0.005047 6.68881 23.02069 11.21762 -0.009776 -0.002370 0.009031 -0.12982 14.95612 14.51276 0.005183 -0.008443 -0.021749 2.03950 18.71865 15.64413 -0.028815 0.031556 0.032163 5.71053 6.92586 9.61147 -0.004534 0.013471 -0.000756 1.78273 16.31917 18.36415 0.051043 -0.028840 0.020992 4.60242 12.05052 20.07192 0.028032 -0.025592 -0.006972 7.04731 3.46365 15.54476 -0.021715 -0.015626 -0.005047 0.92474 2.22317 14.51276 0.005183 -0.008443 -0.021749 3.54786 24.78348 20.07192 0.028032 -0.025592 -0.006972 ----------------------------------------------------------------------------------- total drift: 0.006177 -0.012337 -0.037847 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9607724371 eV energy without entropy= -1371.9607724371 energy(sigma->0) = -1371.96077244 d Force = 0.9640138E-02[ 0.134E-02, 0.179E-01] d Energy = 0.9636003E-02 0.414E-05 d Force =-0.1592631E+02[-0.157E+02,-0.161E+02] d Ewald =-0.1592757E+02 0.126E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4932786E-02 (-0.1114828E+01) number of electron 1120.0000020 magnetization augmentation part 70.0618306 magnetization free energy = -0.135124222804E+04 energy without entropy= -0.135124222804E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2248905E-01 (-0.2301606E-01) number of electron 1120.0000020 magnetization augmentation part 70.0616675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 1.0364 free energy = -0.135126471709E+04 energy without entropy= -0.135126471709E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4954578E-03 (-0.4527462E-03) number of electron 1120.0000020 magnetization augmentation part 70.0602733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 1.0223 1.8941 free energy = -0.135126422163E+04 energy without entropy= -0.135126422163E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1807181E-03 (-0.3689287E-03) number of electron 1120.0000020 magnetization augmentation part 70.0600393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 2.1586 0.9775 0.9775 free energy = -0.135126440235E+04 energy without entropy= -0.135126440235E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.1446322E-04 (-0.6566569E-04) number of electron 1120.0000020 magnetization augmentation part 70.0600295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 2.4542 1.0928 1.0928 0.8383 free energy = -0.135126438788E+04 energy without entropy= -0.135126438788E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1661951E-04 (-0.1669434E-04) number of electron 1120.0000020 magnetization augmentation part 70.0599901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3572 2.5102 1.2018 1.2018 0.9361 0.9361 free energy = -0.135126440450E+04 energy without entropy= -0.135126440450E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1568231E-05 (-0.8811952E-06) number of electron 1120.0000020 magnetization augmentation part 70.0599901 magnetization free energy = -0.135126440294E+04 energy without entropy= -0.135126440294E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3338 2 -42.7202 3 -43.3338 4 -42.8023 5 -42.8986 6 -42.9243 7 -42.7940 8 -42.7202 9 -42.5805 10 -42.8023 11 -42.8986 12 -42.9805 13 -42.9243 14 -42.7940 15 -42.5805 16 -42.9805 17 -98.0728 18 -98.7836 19 -98.7224 20 -98.0914 21 -98.0728 22 -98.5351 23 -98.7793 24 -98.7836 25 -98.7224 26 -98.0914 27 -98.7430 28 -98.5351 29 -98.7793 30 -98.6137 31 -98.7430 32 -98.6137 33 -77.6840 34 -77.9061 35 -77.9137 36 -77.1972 37 -78.8088 38 -77.6840 39 -78.1016 40 -78.4555 41 -78.2869 42 -78.4463 43 -77.6171 44 -78.3104 45 -78.3673 46 -77.4134 47 -78.3787 48 -78.0391 49 -77.9308 50 -77.9061 51 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132 -77.9491 133 -78.8700 134 -78.3180 135 -78.8517 136 -78.7409 137 -79.0993 138 -79.1787 139 -78.6663 140 -78.6276 141 -42.5849 142 -42.0914 143 -41.9066 144 -42.2551 145 -41.8804 146 -42.0709 147 -41.1987 148 -41.6656 149 -42.3305 150 -42.3559 151 -41.7788 152 -41.8359 153 -41.7892 154 -42.1306 155 -41.7526 156 -41.3049 157 -42.5849 158 -41.9904 159 -42.3222 160 -42.0914 161 -42.0804 162 -42.4108 163 -41.5937 164 -42.1194 165 -42.8067 166 -42.1464 167 -42.0862 168 -41.7851 169 -41.6690 170 -42.3209 171 -41.9066 172 -42.6420 173 -42.2551 174 -42.3333 175 -41.3963 176 -42.9969 177 -41.9126 178 -40.9341 179 -41.8804 180 -42.0709 181 -41.1987 182 -41.8238 183 -41.6656 184 -42.3305 185 -42.3559 186 -42.2978 187 -41.7788 188 -41.8359 189 -41.7892 190 -42.4362 191 -42.1306 192 -41.7526 193 -41.3049 194 -42.4863 195 -41.9904 196 -42.3222 197 -42.5970 198 -42.0804 199 -42.4108 200 -42.8288 201 -41.5937 202 -42.1194 203 -42.8067 204 -42.1945 205 -42.1464 206 -42.0862 207 -41.7851 208 -41.9720 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0.57932 24.33030 11.64601 0.000751 0.014577 -0.001204 5.73023 14.29767 13.76441 0.027215 -0.002716 -0.007964 0.22836 24.45739 13.16727 0.049861 0.018960 -0.028557 6.32707 12.84462 13.70811 -0.002490 -0.046640 0.031418 5.06637 19.20956 18.41909 0.030953 0.041666 -0.008628 -0.06633 21.43693 20.04725 0.014989 -0.057811 -0.060222 4.91685 20.80387 18.39927 0.000953 0.067378 0.028055 0.28253 19.82864 19.89858 0.027516 0.023401 -0.002296 5.87667 19.82150 11.25959 0.002320 0.001908 -0.033595 1.85418 5.53259 14.07183 0.001141 -0.027639 -0.009340 6.08787 13.17659 20.51848 0.046580 0.008262 0.022924 0.61596 14.92549 17.71956 -0.011035 -0.043319 0.029451 6.60009 21.10682 11.83694 -0.000443 0.003940 0.009647 1.09847 4.22224 13.62472 0.000479 -0.038263 -0.013300 6.57758 14.66465 20.96240 0.019003 0.024037 0.008320 -0.21330 14.29006 16.51889 0.013391 -0.003788 0.029421 1.58962 20.45471 16.61429 0.008154 0.022299 0.071569 6.07435 4.92276 8.78621 -0.010398 -0.046327 0.005695 1.50629 18.16180 19.67464 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16.97008 -0.010058 -0.035768 0.011612 6.12140 4.77527 16.90872 0.006392 -0.015526 -0.021994 4.66776 5.27555 17.25663 0.015731 0.024093 0.021096 8.85283 7.90571 9.18478 -0.023599 0.015075 0.000749 4.75421 9.93763 10.33175 -0.025658 -0.005527 -0.055682 5.83266 6.63189 14.16419 0.004687 0.019020 -0.032971 1.88309 19.04650 11.15660 -0.003338 -0.013437 0.020177 5.77860 2.56710 18.93295 0.018427 -0.009388 0.005437 7.79827 20.63866 9.18478 -0.023599 0.015075 0.000749 -0.77001 17.42529 16.68160 -0.009924 -0.007006 -0.004580 3.69965 22.67059 10.33175 -0.025658 -0.005527 -0.055682 2.83457 15.67351 15.37747 -0.025453 -0.010818 -0.006972 4.77810 19.36484 14.16419 0.004687 0.019020 -0.032971 2.93765 6.31354 11.15660 -0.003338 -0.013437 0.020177 4.72404 15.30005 18.93295 0.018427 -0.009388 0.005437 1.87624 12.69319 19.01546 -0.018774 -0.018103 -0.025774 0.28455 4.69234 16.68160 -0.009924 -0.007006 -0.004580 3.88913 2.94055 15.37747 -0.025453 -0.010818 -0.006972 0.82168 25.42614 19.01546 -0.018774 -0.018103 -0.025774 1.64117 9.73765 10.32220 -0.005978 0.021864 0.009482 7.74536 10.28903 11.21627 -0.011930 -0.007935 0.006534 3.09478 5.98572 15.64450 -0.028794 0.028730 0.030080 4.65532 19.65925 9.61221 -0.003681 0.012194 0.001399 2.83773 3.58397 18.36291 0.050723 -0.027608 0.021944 0.58661 22.47060 10.32220 -0.005978 0.021864 0.009482 5.99368 16.19844 15.54562 -0.020742 -0.018595 -0.005814 6.69080 23.02199 11.21627 -0.011930 -0.007935 0.006534 -0.12843 14.95888 14.51140 0.003990 -0.009214 -0.019578 2.04022 18.71867 15.64450 -0.028794 0.028730 0.030080 5.70988 6.92630 9.61221 -0.003681 0.012194 0.001399 1.78317 16.31693 18.36291 0.050723 -0.027608 0.021944 4.60502 12.05015 20.07503 0.024805 -0.039779 -0.017684 7.04823 3.46548 15.54562 -0.020742 -0.018595 -0.005814 0.92613 2.22592 14.51140 0.003990 -0.009214 -0.019578 3.55046 24.78311 20.07503 0.024805 -0.039779 -0.017684 ----------------------------------------------------------------------------------- total drift: 0.027347 -0.005489 -0.018210 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1371.9858387618 eV energy without entropy= -1371.9858387618 energy(sigma->0) = -1371.98583876 d Force = 0.2505953E-01[ 0.195E-01, 0.306E-01] d Energy = 0.2506632E-01-0.679E-05 d Force =-0.1790256E+02[-0.177E+02,-0.181E+02] d Ewald =-0.1790323E+02 0.678E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025066 1 .order -0.025060 -0.030591 -0.019528 (g-gl).g = 0.125E+00 g.g = 0.119E+00 gl.gl = 0.114E+00 g(Force) = 0.119E+00 g(Stress)= 0.000E+00 ortho = 0.464E-02 gamma = 1.09859 trial = 0.24651 opt step = 0.68159 (harmonic = 0.68159) maximal distance =0.05765075 next E = -1372.003065 (d E = -0.04229) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4710249E-01 (-0.3475059E+01) number of electron 1120.0000014 magnetization augmentation part 70.0623179 magnetization free energy = -0.135121730202E+04 energy without entropy= -0.135121730202E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7069850E-01 (-0.7233771E-01) number of electron 1120.0000014 magnetization augmentation part 70.0634039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0367 1.0367 free energy = -0.135128800052E+04 energy without entropy= -0.135128800052E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1649445E-02 (-0.1416331E-02) number of electron 1120.0000014 magnetization augmentation part 70.0595286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 1.0222 1.8901 free energy = -0.135128635108E+04 energy without entropy= -0.135128635108E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4645142E-03 (-0.1150919E-02) number of electron 1120.0000014 magnetization augmentation part 70.0585670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 2.1507 0.9797 0.9797 free energy = -0.135128681559E+04 energy without entropy= -0.135128681559E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.4366289E-04 (-0.2053402E-03) number of electron 1120.0000014 magnetization augmentation part 70.0588255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 2.4419 1.0951 1.0951 0.8462 free energy = -0.135128677193E+04 energy without entropy= -0.135128677193E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5379229E-04 (-0.5624062E-04) number of electron 1120.0000014 magnetization augmentation part 70.0588168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 2.5147 1.1963 1.1963 0.9404 0.9404 free energy = -0.135128682572E+04 energy without entropy= -0.135128682572E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2016386E-05 (-0.4136759E-05) number of electron 1120.0000014 magnetization augmentation part 70.0588168 magnetization free energy = -0.135128682370E+04 energy without entropy= -0.135128682370E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3102 2 -42.7246 3 -43.3102 4 -42.7976 5 -42.8769 6 -42.9084 7 -42.7895 8 -42.7246 9 -42.5847 10 -42.7976 11 -42.8769 12 -42.9720 13 -42.9084 14 -42.7895 15 -42.5847 16 -42.9720 17 -98.0751 18 -98.7831 19 -98.7268 20 -98.0900 21 -98.0751 22 -98.5316 23 -98.7690 24 -98.7831 25 -98.7268 26 -98.0900 27 -98.7268 28 -98.5316 29 -98.7690 30 -98.6103 31 -98.7268 32 -98.6103 33 -77.6349 34 -77.9006 35 -77.8811 36 -77.2889 37 -78.7811 38 -77.6349 39 -78.0972 40 -78.4314 41 -78.2813 42 -78.4320 43 -77.6166 44 -78.3107 45 -78.3708 46 -77.4165 47 -78.3784 48 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0.011821 0.018986 7.68397 19.47193 14.67822 -0.031767 0.000115 -0.002892 0.14496 5.63724 10.75300 0.001772 0.012754 -0.027015 7.73773 16.00910 18.80086 0.005989 -0.059498 -0.049071 8.57203 11.94622 19.04035 0.010236 0.020391 0.015226 2.98901 21.13215 12.78471 0.010902 -0.039925 -0.017757 4.61447 4.49612 13.02138 0.053856 0.028447 0.036129 3.69374 13.62378 17.04704 -0.031410 -0.021036 -0.007470 0.69748 24.91259 12.43945 -0.036617 -0.084972 0.022197 5.69783 13.46387 13.26222 -0.058271 -0.038922 -0.016113 5.43121 20.06902 18.79750 0.009468 0.036650 -0.002524 -0.26551 20.64523 19.52174 -0.003589 -0.003041 0.016585 6.52753 20.11094 11.96478 0.039650 0.040840 0.017679 1.23150 5.17622 13.37975 0.029070 -0.008952 -0.016172 6.87392 13.82331 20.55457 -0.018787 0.001313 -0.021777 0.01029 14.15147 17.47083 0.019923 0.014527 -0.023319 1.35854 21.27984 17.11622 -0.001238 0.092746 0.033651 6.59967 4.14316 8.47142 -0.034138 0.104281 -0.005849 1.04439 18.67024 20.37511 -0.016152 -0.120391 0.024807 5.37417 9.76226 17.75669 0.169815 -0.056828 -0.017356 5.84167 23.78392 14.01859 0.048019 -0.037450 0.015880 0.83189 1.77924 11.41605 -0.048636 0.100025 -0.041511 0.49825 11.67392 15.09048 0.037070 -0.094783 -0.042079 -0.21746 20.63931 12.53568 0.019618 -0.030173 0.031483 7.94692 4.70670 12.94615 0.029891 0.024722 0.005548 -0.00169 14.28833 20.41551 -0.020906 -0.044993 0.022952 6.74012 13.85535 17.40173 -0.031053 -0.056791 0.006225 0.93472 20.03214 8.61397 -0.004463 0.005211 0.006545 4.50937 17.87985 17.63742 -0.048544 0.028313 0.055371 2.02488 24.02480 16.74599 -0.081289 0.000537 -0.065123 6.87501 23.80600 16.86125 0.011397 0.008118 -0.021800 -0.54722 23.27612 17.79820 0.038798 0.015803 -0.005668 7.04988 22.32326 18.80317 0.015697 -0.027170 -0.014954 4.27014 0.06792 14.83679 -0.000639 0.004832 0.021345 4.19959 24.80294 15.99582 -0.009766 0.011821 0.018986 7.51747 24.67918 19.04035 0.010236 0.020391 0.015226 4.74830 0.89082 17.04704 -0.031410 -0.021036 -0.007470 6.75239 0.73091 13.26222 -0.058271 -0.038922 -0.016113 6.48577 7.33606 18.79750 0.009468 0.036650 -0.002524 0.78905 7.91227 19.52174 -0.003589 -0.003041 0.016585 1.06485 1.41851 17.47083 0.019923 0.014527 -0.023319 4.31961 22.49522 17.75669 0.169815 -0.056828 -0.017356 -0.55631 24.40688 15.09048 0.037070 -0.094783 -0.042079 7.79468 1.12240 17.40173 -0.031053 -0.056791 0.006225 5.56393 5.14690 17.63742 -0.048544 0.028313 0.055371 7.49638 13.21166 10.63785 -0.030851 0.029601 0.000054 5.91916 12.99458 10.59175 0.044488 -0.002040 0.035236 1.63146 11.59625 11.64924 0.010502 0.042112 0.018562 1.27760 11.72715 13.16915 0.062991 0.031019 -0.031168 6.92951 7.08961 11.26298 0.003990 -0.005039 -0.028088 0.79963 18.26936 14.07062 0.008206 -0.007165 -0.005243 7.14322 0.44097 20.51701 0.049529 0.028110 0.037849 7.65249 8.37457 11.83725 0.009078 0.010056 0.019909 0.04600 16.96080 13.62510 -0.008470 -0.050346 -0.026480 7.63373 1.93092 20.96397 0.009868 0.004531 0.002779 2.64940 7.72076 16.61175 0.012606 0.007776 0.066067 5.01872 17.65500 8.78908 0.005294 -0.061957 -0.004553 2.55937 5.42085 19.67190 -0.035956 0.048350 0.057809 1.85750 8.26686 17.87968 -0.061470 0.026562 0.000738 6.43217 17.28348 8.27185 -0.027689 -0.017974 -0.010393 1.42913 5.27163 20.70839 0.016627 0.064532 -0.053803 8.55094 0.47870 10.63785 -0.030851 0.029601 0.000054 7.51299 10.73015 13.30423 -0.041066 0.035319 0.040779 -0.98340 15.13293 11.21797 0.040029 -0.066177 0.039202 6.97372 0.26163 10.59175 0.044488 -0.002040 0.035236 6.00702 10.94744 13.56593 -0.002855 -0.028918 -0.010371 -0.13275 14.44437 12.39913 -0.029634 -0.008783 0.066586 0.99529 8.55547 11.78252 0.051047 -0.014007 -0.007290 6.72101 17.02352 13.82813 0.005666 -0.010773 0.017698 0.62190 1.08590 21.15473 0.014739 0.014411 0.012913 1.16612 8.37978 13.33164 -0.020031 -0.026181 -0.019065 6.30373 16.96126 12.31295 -0.008841 -0.025186 -0.026219 0.92038 2.52837 20.63363 0.022567 0.052296 -0.011263 2.11257 8.22936 8.93716 0.011955 -0.019571 0.009383 2.60832 7.16898 7.87705 0.011408 -0.000175 -0.012209 0.57690 24.32920 11.64924 0.010502 0.042112 0.018562 5.72566 14.30229 13.76233 0.032589 0.018233 0.007728 0.22304 24.46011 13.16915 0.062991 0.031019 -0.031168 6.32881 12.85204 13.70518 0.005256 -0.054717 0.040025 5.06697 19.21406 18.41867 0.022243 0.060242 -0.016357 -0.06417 21.43001 20.05689 0.016460 -0.022206 -0.052780 4.92748 20.81255 18.39432 -0.014645 0.068260 0.029140 0.28738 19.82697 19.89919 0.012763 0.010322 -0.012005 5.87495 19.82256 11.26298 0.003990 -0.005039 -0.028088 1.85419 5.53640 14.07062 0.008206 -0.007165 -0.005243 6.08866 13.17393 20.51701 0.049529 0.028110 0.037849 0.61603 14.92210 17.71694 0.008413 -0.012685 0.020703 6.59793 21.10752 11.83725 0.009078 0.010056 0.019909 1.10056 4.22784 13.62510 -0.008470 -0.050346 -0.026480 6.57917 14.66388 20.96397 0.009868 0.004531 0.002779 -0.21745 14.28696 16.51672 0.028133 0.013105 0.024668 1.59484 20.45372 16.61175 0.012606 0.007776 0.066067 6.07328 4.92204 8.78908 0.005294 -0.061957 -0.004553 1.50481 18.15380 19.67190 -0.035956 0.048350 0.057809 4.42213 9.96238 17.59766 0.009561 -0.016660 0.110921 0.80294 20.99981 17.87968 -0.061470 0.026562 0.000738 7.48673 4.55052 8.27185 -0.027689 -0.017974 -0.010393 0.37458 18.00459 20.70839 0.016627 0.064532 -0.053803 5.63975 10.31028 18.53609 -0.294364 -0.002575 -0.179221 6.45843 23.46310 13.30423 -0.041066 0.035319 0.040779 0.07116 2.39997 11.21797 0.040029 -0.066177 0.039202 -0.40430 11.64179 15.48341 -0.076878 -0.023637 0.012158 4.95246 23.68039 13.56593 -0.002855 -0.028918 -0.010371 0.92181 1.71142 12.39913 -0.029634 -0.008783 0.066586 0.77334 12.61135 15.09774 0.030078 0.067914 0.026596 -0.05927 21.28842 11.78252 0.051047 -0.014007 -0.007290 7.77557 4.29057 13.82813 0.005666 -0.010773 0.017698 -0.43266 13.81886 21.15473 0.014739 0.014411 0.012913 6.62437 14.62031 16.78802 -0.005947 0.061471 -0.031336 0.11156 21.11273 13.33164 -0.020031 -0.026181 -0.019065 7.35829 4.22831 12.31295 -0.008841 -0.025186 -0.026219 -0.13418 15.26133 20.63363 0.022567 0.052296 -0.011263 6.27565 13.09778 16.96470 -0.012676 -0.051843 0.023281 1.05801 20.96231 8.93716 0.011955 -0.019571 0.009383 5.06815 17.51057 16.91055 0.003960 -0.025501 -0.051394 1.55376 19.90193 7.87705 0.011408 -0.000175 -0.012209 3.61145 18.01254 17.25369 0.047387 0.012722 0.017664 6.78022 1.56933 13.76233 0.032589 0.018233 0.007728 7.38337 0.11908 13.70518 0.005256 -0.054717 0.040025 6.12152 6.48111 18.41867 0.022243 0.060242 -0.016357 0.99039 8.69706 20.05689 0.016460 -0.022206 -0.052780 5.98204 8.07959 18.39432 -0.014645 0.068260 0.029140 1.34194 7.09402 19.89919 0.012763 0.010322 -0.012005 1.67059 2.18915 17.71694 0.008413 -0.012685 0.020703 0.83710 1.55401 16.51672 0.028133 0.013105 0.024668 3.36757 22.69533 17.59766 0.009561 -0.016660 0.110921 4.58520 23.04323 18.53609 -0.294364 -0.002575 -0.179221 -1.45886 24.37474 15.48341 -0.076878 -0.023637 0.012158 -0.28122 25.34431 15.09774 0.030078 0.067914 0.026596 7.67893 1.88736 16.78802 -0.005947 0.061471 -0.031336 7.33021 0.36483 16.96470 -0.012676 -0.051843 0.023281 6.12271 4.77761 16.91055 0.003960 -0.025501 -0.051394 4.66600 5.27958 17.25369 0.047387 0.012722 0.017664 8.85133 7.90448 9.18571 -0.024010 0.019321 -0.001001 4.75509 9.93822 10.33202 -0.019627 -0.010256 -0.045942 5.83623 6.63050 14.16733 -0.000849 0.018720 -0.031610 1.88039 19.04871 11.15672 0.000095 -0.017107 0.019398 5.77945 2.56844 18.93294 0.020184 -0.006241 0.004710 7.79678 20.63743 9.18571 -0.024010 0.019321 -0.001001 -0.76751 17.42529 16.68259 -0.011727 -0.009024 -0.002567 3.70053 22.67117 10.33202 -0.019627 -0.010256 -0.045942 2.83648 15.67218 15.38033 -0.026308 -0.014574 -0.005402 4.78168 19.36346 14.16733 -0.000849 0.018720 -0.031610 2.93495 6.31575 11.15672 0.000095 -0.017107 0.019398 4.72489 15.30140 18.93294 0.020184 -0.006241 0.004710 1.87927 12.69273 19.01599 -0.020175 -0.020898 -0.029598 0.28705 4.69233 16.68259 -0.011727 -0.009024 -0.002567 3.89103 2.93923 15.38033 -0.026308 -0.014574 -0.005402 0.82471 25.42568 19.01599 -0.020175 -0.020898 -0.029598 1.64211 9.73975 10.32132 -0.002085 0.024420 0.003559 7.74888 10.29133 11.21389 -0.013704 -0.017519 0.000448 3.09605 5.98576 15.64515 -0.028714 0.024726 0.026045 4.65416 19.66002 9.61351 -0.001464 0.012287 0.002879 2.83852 3.58002 18.36073 0.050241 -0.027525 0.024302 0.58755 22.47270 10.32132 -0.002085 0.024420 0.003559 5.99530 16.20166 15.54714 -0.019350 -0.020445 -0.005086 6.69432 23.02428 11.21389 -0.013704 -0.017519 0.000448 -0.12597 14.96374 14.50900 0.000717 -0.008511 -0.015892 2.04149 18.71872 15.64515 -0.028714 0.024726 0.026045 5.70872 6.92706 9.61351 -0.001464 0.012287 0.002879 1.78396 16.31297 18.36073 0.050241 -0.027525 0.024302 4.60960 12.04950 20.08052 0.020068 -0.069272 -0.040520 7.04986 3.46871 15.54714 -0.019350 -0.020445 -0.005086 0.92859 2.23078 14.50900 0.000717 -0.008511 -0.015892 3.55504 24.78246 20.08052 0.020068 -0.069272 -0.040520 ----------------------------------------------------------------------------------- total drift: 0.021008 -0.007327 -0.020116 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0032908149 eV energy without entropy= -1372.0032908149 energy(sigma->0) = -1372.00329081 d Force = 0.1708156E-01[-0.303E-03, 0.345E-01] d Energy = 0.1745205E-01-0.370E-03 d Force =-0.3057944E+02[-0.299E+02,-0.312E+02] d Ewald =-0.3057840E+02-0.104E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8184914E-02 (-0.1570415E+01) number of electron 1120.0000010 magnetization augmentation part 70.0539701 magnetization free energy = -0.135127864080E+04 energy without entropy= -0.135127864080E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3190963E-01 (-0.3238781E-01) number of electron 1120.0000010 magnetization augmentation part 70.0552693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 1.0259 free energy = -0.135131055043E+04 energy without entropy= -0.135131055043E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4939050E-03 (-0.6391520E-03) number of electron 1120.0000010 magnetization augmentation part 70.0531406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4675 1.0314 1.9035 free energy = -0.135131005653E+04 energy without entropy= -0.135131005653E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3640364E-03 (-0.5093411E-03) number of electron 1120.0000010 magnetization augmentation part 70.0522196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 2.1702 0.9825 0.9825 free energy = -0.135131042057E+04 energy without entropy= -0.135131042057E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1115796E-04 (-0.9316271E-04) number of electron 1120.0000010 magnetization augmentation part 70.0526630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 2.5010 1.0890 1.0890 0.8348 free energy = -0.135131040941E+04 energy without entropy= -0.135131040941E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3421209E-04 (-0.2467798E-04) number of electron 1120.0000010 magnetization augmentation part 70.0527901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 2.5530 1.1578 1.1578 0.9466 0.9466 free energy = -0.135131044362E+04 energy without entropy= -0.135131044362E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.1363282E-05 (-0.1443537E-05) number of electron 1120.0000010 magnetization augmentation part 70.0527901 magnetization free energy = -0.135131044498E+04 energy without entropy= -0.135131044498E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3154 2 -42.7242 3 -43.3154 4 -42.7874 5 -42.8918 6 -42.8994 7 -42.7912 8 -42.7242 9 -42.5874 10 -42.7874 11 -42.8918 12 -42.9709 13 -42.8994 14 -42.7912 15 -42.5874 16 -42.9709 17 -98.0763 18 -98.7816 19 -98.7314 20 -98.0930 21 -98.0763 22 -98.5277 23 -98.7729 24 -98.7816 25 -98.7314 26 -98.0930 27 -98.7183 28 -98.5277 29 -98.7729 30 -98.6107 31 -98.7183 32 -98.6107 33 -77.6624 34 -77.9086 35 -77.8999 36 -77.2414 37 -78.7786 38 -77.6624 39 -78.1046 40 -78.4414 41 -78.2763 42 -78.4538 43 -77.6219 44 -78.3145 45 -78.3709 46 -77.4223 47 -78.3790 48 -78.0388 49 -77.9202 50 -77.9086 51 -78.2740 52 -78.3446 53 -77.8999 54 -78.1656 55 -78.5408 56 -78.3277 57 -78.3268 58 -77.7660 59 -77.2414 60 -77.8412 61 -78.0817 62 -78.6091 63 -78.6306 64 -78.8110 65 -78.5090 66 -78.5589 67 -78.4156 68 -78.1410 69 -78.7786 70 -78.7454 71 -79.0838 72 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-62.83831 -95.82052 -22.34176 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -22.89937 -23.35767 -20.74422 0.45878 0.99681 0.62367 ------------------------------------------------------------------------------------- Total -4.84941 -19.06167 -6.86867 7.16130 0.31388 0.02333 in kB -1.13482 -4.46067 -1.60736 1.67584 0.07345 0.00546 external pressure = -2.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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4.31289 22.49589 17.74885 -0.023068 0.053214 0.064722 -0.55281 24.40695 15.09494 0.014935 -0.016437 -0.034605 7.79663 1.12321 17.40121 -0.037089 -0.029095 -0.023971 5.56164 5.14763 17.63739 0.016399 0.013967 0.040539 7.49046 13.20481 10.63654 -0.026302 0.022342 0.006048 5.91064 12.99476 10.59052 0.077043 0.008684 0.030372 1.62995 11.59605 11.65171 0.008920 0.029065 0.003376 1.27478 11.72943 13.17003 0.029386 -0.004437 0.024141 6.92837 7.09028 11.26494 0.024981 0.002024 -0.002550 0.79975 18.27189 14.06971 0.014317 0.006303 -0.000263 7.14442 0.43951 20.51651 0.034273 0.026317 0.046180 7.65112 8.37518 11.83773 0.016786 0.027683 0.024768 0.04732 16.96398 13.62501 -0.009481 -0.034538 -0.038747 7.63494 1.93046 20.96509 0.004433 -0.011154 -0.002787 2.65316 7.72018 16.61088 0.010987 0.022830 0.070855 5.01805 17.65368 8.79098 -0.021582 -0.006500 0.011246 2.55787 5.41599 19.67079 -0.017355 0.032865 0.039333 1.86596 8.26659 17.88127 -0.054988 0.038255 -0.006520 6.43168 17.28117 8.27302 -0.031333 -0.003365 -0.009976 1.43045 5.26816 20.70883 0.001069 0.049650 -0.042113 8.54502 0.47186 10.63654 -0.026302 0.022342 0.006048 7.51460 10.73290 13.30067 -0.022708 0.022815 0.019276 -0.98631 15.12845 11.21650 0.024002 -0.049155 0.041665 6.96520 0.26180 10.59052 0.077043 0.008684 0.030372 6.00909 10.95084 13.56590 0.017114 -0.031444 -0.003687 -0.13399 14.44379 12.39938 -0.037708 -0.001941 0.012885 0.99373 8.55912 11.78198 0.050668 -0.016603 -0.006386 6.72102 17.02506 13.82877 0.006522 -0.007975 0.011461 0.62302 1.08366 21.15301 -0.004813 -0.029106 0.044251 1.16335 8.38216 13.33091 -0.011690 -0.016887 0.002601 6.30141 16.96266 12.31368 0.004106 -0.013850 -0.010987 0.91799 2.52554 20.63738 0.035857 0.039693 -0.038734 2.11158 8.23024 8.93530 0.011101 -0.015106 0.010677 2.60333 7.16918 7.87397 0.006142 0.000725 -0.005635 0.57539 24.32901 11.65171 0.008920 0.029065 0.003376 5.72295 14.30570 13.76101 0.032089 0.001463 -0.001355 0.22022 24.46239 13.17003 0.029386 -0.004437 0.024141 6.33008 12.85641 13.70370 -0.016858 -0.038232 0.025127 5.06767 19.21796 18.41816 0.011193 0.066014 -0.023685 -0.06247 21.42496 20.06283 0.023149 0.025751 -0.030762 4.93460 20.81942 18.39130 -0.018366 0.058143 0.036039 0.29088 19.82597 19.89945 0.000640 0.004348 -0.017120 5.87381 19.82323 11.26494 0.024981 0.002024 -0.002550 1.85430 5.53893 14.06971 0.014317 0.006303 -0.000263 6.08986 13.17247 20.51651 0.034273 0.026317 0.046180 0.61619 14.91961 17.71541 0.027092 0.015474 0.014509 6.59656 21.10813 11.83773 0.016786 0.027683 0.024768 1.10188 4.23103 13.62501 -0.009481 -0.034538 -0.038747 6.58039 14.66341 20.96509 0.004433 -0.011154 -0.002787 -0.21994 14.28501 16.51556 0.032537 0.027642 0.000210 1.59860 20.45313 16.61088 0.010987 0.022830 0.070855 6.07261 4.92072 8.79098 -0.021582 -0.006500 0.011246 1.50331 18.14894 19.67079 -0.017355 0.032865 0.039333 4.41062 9.93522 17.56327 0.143580 -0.072324 0.108643 0.81140 20.99955 17.88127 -0.054988 0.038255 -0.006520 7.48624 4.54821 8.27302 -0.031333 -0.003365 -0.009976 0.37589 18.00112 20.70883 0.001069 0.049650 -0.042113 5.58222 10.33554 18.53023 -0.231399 -0.066836 -0.234359 6.46004 23.46586 13.30067 -0.022708 0.022815 0.019276 0.06824 2.39550 11.21650 0.024002 -0.049155 0.041665 -0.40074 11.64451 15.49109 -0.039588 -0.023233 -0.005554 4.95453 23.68379 13.56590 0.017114 -0.031444 -0.003687 0.92057 1.71083 12.39938 -0.037708 -0.001941 0.012885 0.78077 12.61187 15.10247 0.008322 -0.004796 0.026913 -0.06083 21.29207 11.78198 0.050668 -0.016603 -0.006386 7.77557 4.29210 13.82877 0.006522 -0.007975 0.011461 -0.43154 13.81661 21.15301 -0.004813 -0.029106 0.044251 6.62624 14.62215 16.78745 -0.000548 0.042306 -0.007361 0.10879 21.11511 13.33091 -0.011690 -0.016887 0.002601 7.35597 4.22971 12.31368 0.004106 -0.013850 -0.010987 -0.13657 15.25850 20.63738 0.035857 0.039693 -0.038734 6.27926 13.09947 16.96131 -0.018012 -0.064247 0.025612 1.05702 20.96319 8.93530 0.011101 -0.015106 0.010677 5.06911 17.51184 16.91113 -0.034355 -0.007454 -0.018031 1.54877 19.90213 7.87397 0.006142 0.000725 -0.005635 3.61086 18.01548 17.25190 0.027813 0.012101 0.002294 6.77751 1.57275 13.76101 0.032089 0.001463 -0.001355 7.38464 0.12345 13.70370 -0.016858 -0.038232 0.025127 6.12223 6.48500 18.41816 0.011193 0.066014 -0.023685 0.99209 8.69201 20.06283 0.023149 0.025751 -0.030762 5.98916 8.08646 18.39130 -0.018366 0.058143 0.036039 1.34544 7.09301 19.89945 0.000640 0.004348 -0.017120 1.67075 2.18666 17.71541 0.027092 0.015474 0.014509 0.83462 1.55205 16.51556 0.032537 0.027642 0.000210 3.35606 22.66818 17.56327 0.143580 -0.072324 0.108643 4.52766 23.06850 18.53023 -0.231399 -0.066836 -0.234359 -1.45530 24.37747 15.49109 -0.039588 -0.023233 -0.005554 -0.27379 25.34482 15.10247 0.008322 -0.004796 0.026913 7.68080 1.88919 16.78745 -0.000548 0.042306 -0.007361 7.33382 0.36651 16.96131 -0.018012 -0.064247 0.025612 6.12366 4.77889 16.91113 -0.034355 -0.007454 -0.018031 4.66542 5.28253 17.25190 0.027813 0.012101 0.002294 8.84999 7.90389 9.18633 -0.021575 0.020692 -0.000485 4.75543 9.93848 10.33159 -0.020208 -0.006137 -0.048309 5.83868 6.62980 14.16906 -0.005247 0.020300 -0.031772 1.87854 19.05000 11.15706 0.000542 -0.014174 0.019781 5.78030 2.56928 18.93300 0.022365 -0.004194 0.003283 7.79543 20.63684 9.18633 -0.021575 0.020692 -0.000485 -0.76594 17.42517 16.68324 -0.011059 -0.009606 -0.001326 3.70087 22.67144 10.33159 -0.020208 -0.006137 -0.048309 2.83744 15.67108 15.38223 -0.025225 -0.014578 -0.002833 4.78412 19.36276 14.16906 -0.005247 0.020300 -0.031772 2.93310 6.31704 11.15706 0.000542 -0.014174 0.019781 4.72574 15.30224 18.93300 0.022365 -0.004194 0.003283 1.88109 12.69214 19.01597 -0.018691 -0.022049 -0.030886 0.28861 4.69221 16.68324 -0.011059 -0.009606 -0.001326 3.89200 2.93813 15.38223 -0.025225 -0.014578 -0.002833 0.82653 25.42509 19.01597 -0.018691 -0.022049 -0.030886 1.64273 9.74152 10.32077 -0.003919 0.019643 0.003439 7.75111 10.29267 11.21226 -0.016257 -0.020165 -0.004542 3.09654 5.98612 15.64594 -0.029481 0.022636 0.024411 4.65335 19.66071 9.61445 0.002011 0.010330 0.006568 2.83972 3.57693 18.35956 0.048766 -0.028997 0.026356 0.58817 22.47447 10.32077 -0.003919 0.019643 0.003439 5.99616 16.20361 15.54812 -0.017330 -0.022694 -0.004413 6.69655 23.02562 11.21226 -0.016257 -0.020165 -0.004542 -0.12427 14.96697 14.50714 -0.000370 -0.010223 -0.017816 2.04198 18.71907 15.64594 -0.029481 0.022636 0.024411 5.70791 6.92775 9.61445 0.002011 0.010330 0.006568 1.78516 16.30989 18.35956 0.048766 -0.028997 0.026356 4.61302 12.04814 20.08376 0.013079 -0.092450 -0.058421 7.05072 3.47065 15.54812 -0.017330 -0.022694 -0.004413 0.93029 2.23401 14.50714 -0.000370 -0.010223 -0.017816 3.55846 24.78109 20.08376 0.013079 -0.092450 -0.058421 ----------------------------------------------------------------------------------- total drift: 0.013113 0.011517 -0.012208 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0234386888 eV energy without entropy= -1372.0234386888 energy(sigma->0) = -1372.02343869 d Force = 0.1978451E-01[ 0.981E-02, 0.298E-01] d Energy = 0.2014787E-01-0.363E-03 d Force =-0.2153714E+02[-0.212E+02,-0.219E+02] d Ewald =-0.2153576E+02-0.137E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020148 1 .order -0.019785 -0.029761 -0.009808 (g-gl).g = 0.130E+00 g.g = 0.109E+00 gl.gl = 0.119E+00 g(Force) = 0.109E+00 g(Stress)= 0.000E+00 ortho =-0.696E-03 gamma = 1.08861 trial = 0.27476 opt step = 0.39163 (harmonic = 0.40983) maximal distance =0.03601152 next E = -1372.025553 (d E = -0.02226) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2073021E-02 (-0.2847196E+00) number of electron 1120.0000008 magnetization augmentation part 70.0498857 magnetization free energy = -0.135130837060E+04 energy without entropy= -0.135130837060E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5783847E-02 (-0.5893479E-02) number of electron 1120.0000009 magnetization augmentation part 70.0501316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0266 1.0266 free energy = -0.135131415445E+04 energy without entropy= -0.135131415445E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1067020E-03 (-0.1195855E-03) number of electron 1120.0000008 magnetization augmentation part 70.0497599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 1.0277 1.8874 free energy = -0.135131404774E+04 energy without entropy= -0.135131404774E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.6136560E-04 (-0.9149770E-04) number of electron 1120.0000008 magnetization augmentation part 70.0494654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.1636 0.9831 0.9831 free energy = -0.135131410911E+04 energy without entropy= -0.135131410911E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.6405899E-06 (-0.1670996E-04) number of electron 1120.0000008 magnetization augmentation part 70.0496362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 2.4969 1.0886 1.0886 0.8313 free energy = -0.135131410975E+04 energy without entropy= -0.135131410975E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8737043E-05 (-0.4147543E-05) number of electron 1120.0000008 magnetization augmentation part 70.0496362 magnetization free energy = -0.135131411849E+04 energy without entropy= -0.135131411849E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3191 2 -42.7239 3 -43.3191 4 -42.7827 5 -42.8997 6 -42.8958 7 -42.7923 8 -42.7239 9 -42.5888 10 -42.7827 11 -42.8997 12 -42.9697 13 -42.8958 14 -42.7923 15 -42.5888 16 -42.9697 17 -98.0769 18 -98.7807 19 -98.7342 20 -98.0949 21 -98.0769 22 -98.5255 23 -98.7757 24 -98.7807 25 -98.7342 26 -98.0949 27 -98.7150 28 -98.5255 29 -98.7757 30 -98.6108 31 -98.7150 32 -98.6108 33 -77.6739 34 -77.9121 35 -77.9084 36 -77.2214 37 -78.7783 38 -77.6739 39 -78.1074 40 -78.4465 41 -78.2740 42 -78.4642 43 -77.6250 44 -78.3154 45 -78.3718 46 -77.4251 47 -78.3795 48 -78.0356 49 -77.9211 50 -77.9121 51 -78.2730 52 -78.3456 53 -77.9084 54 -78.1597 55 -78.5456 56 -78.3248 57 -78.3293 58 -77.7641 59 -77.2214 60 -77.8353 61 -78.0820 62 -78.6113 63 -78.6309 64 -78.8118 65 -78.5091 66 -78.5602 67 -78.4198 68 -78.1390 69 -78.7783 70 -78.7401 71 -79.0848 72 -78.5778 73 -78.6652 74 -78.8603 75 -78.2132 76 -78.1074 77 -78.4465 78 -78.2524 79 -78.2740 80 -78.4642 81 -77.6250 82 -78.3614 83 -78.3154 84 -78.3718 85 -77.4251 86 -78.2189 87 -78.3795 88 -78.0356 89 -77.9211 90 -78.2418 91 -78.2730 92 -78.3456 93 -78.2179 94 -78.1597 95 -78.5456 96 -78.3033 97 -78.3248 98 -78.3293 99 -77.7641 100 -78.2138 101 -77.8353 102 -78.0820 103 -77.9500 104 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-.772E+02 0.361E-11 -.171E-12 -.432E-11 -.170E+03 0.106E+03 0.772E+02 0.575E-01 -.131E-01 0.564E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.31600 15.12492 10.28309 -0.033467 0.016082 0.011610 -0.40490 6.28541 12.68627 0.015230 -0.008012 -0.017322 2.37056 2.39197 10.28309 -0.033467 0.016082 0.011610 1.58068 10.08552 16.01948 0.011361 -0.001272 0.010834 5.82578 15.37169 9.80260 0.023196 -0.085483 -0.003547 8.47939 7.55747 18.85425 0.038200 0.000693 -0.011756 3.71058 12.76533 12.83574 0.017928 0.029973 -0.006435 -1.45946 19.01837 12.68627 0.015230 -0.008012 -0.017322 8.10824 13.95554 18.88551 0.031378 0.006734 0.053011 0.52612 22.81847 16.01948 0.011361 -0.001272 0.010834 6.88034 2.63874 9.80260 0.023196 -0.085483 -0.003547 6.35000 10.21417 15.89298 -0.056011 0.060926 0.050754 7.42483 20.29043 18.85425 0.038200 0.000693 -0.011756 4.76514 0.03238 12.83574 0.017928 0.029973 -0.006435 9.16280 1.22259 18.88551 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-0.079430 6.88087 23.80332 16.86182 0.009604 0.035806 -0.013705 -0.54159 23.27748 17.79874 0.008601 0.020797 0.015907 7.05572 22.32041 18.80288 0.036350 -0.013612 -0.015541 4.27028 0.06340 14.84005 0.013388 0.027564 0.004315 4.20571 24.80475 15.99347 0.005872 -0.004462 0.007980 7.52119 24.67703 19.04351 0.003443 0.022944 -0.001581 4.75386 0.88598 17.04988 -0.038391 -0.008418 -0.009282 6.74928 0.73454 13.26130 -0.022825 -0.043147 0.019588 6.48991 7.34122 18.79347 0.013358 0.040933 -0.000187 0.79486 7.91105 19.52273 -0.003718 -0.074021 -0.004997 1.06611 1.41653 17.46696 -0.016887 -0.045265 0.024687 4.31002 22.49617 17.74552 -0.118155 0.119040 0.120281 -0.55132 24.40699 15.09683 0.004999 0.017366 -0.031940 7.79746 1.12356 17.40099 -0.040693 -0.016622 -0.036927 5.56067 5.14794 17.63738 0.043790 0.007966 0.033419 7.48794 13.20190 10.63598 -0.025261 0.019051 0.008275 5.90702 12.99483 10.58999 0.090422 0.012924 0.028217 1.62930 11.59597 11.65276 0.008214 0.023198 -0.003086 1.27358 11.73040 13.17041 0.015013 -0.019357 0.047818 6.92789 7.09056 11.26578 0.033815 0.005203 0.008186 0.79979 18.27297 14.06933 0.016900 0.012222 0.002044 7.14493 0.43889 20.51629 0.028147 0.025552 0.049626 7.65054 8.37544 11.83793 0.020238 0.035264 0.026755 0.04788 16.96534 13.62498 -0.009788 -0.027437 -0.043963 7.63546 1.93026 20.96557 0.002101 -0.017867 -0.005097 2.65476 7.71993 16.61051 0.010153 0.029380 0.073003 5.01777 17.65312 8.79179 -0.033249 0.017739 0.018288 2.55723 5.41392 19.67032 -0.009379 0.026148 0.031441 1.86956 8.26648 17.88194 -0.052011 0.043215 -0.009433 6.43147 17.28019 8.27352 -0.033005 0.002855 -0.009823 1.43101 5.26669 20.70901 -0.005475 0.043419 -0.037142 8.54250 0.46895 10.63598 -0.025261 0.019051 0.008275 7.51529 10.73407 13.29916 -0.014833 0.017500 0.010086 -0.98755 15.12655 11.21587 0.017071 -0.041482 0.042628 6.96157 0.26188 10.58999 0.090422 0.012924 0.028217 6.00997 10.95228 13.56589 0.025645 -0.032537 -0.000912 -0.13451 14.44354 12.39949 -0.041220 0.001007 -0.009545 0.99306 8.56067 11.78175 0.050798 -0.017730 -0.006155 6.72102 17.02571 13.82905 0.006845 -0.006698 0.008811 0.62349 1.08270 21.15228 -0.012988 -0.047709 0.057567 1.16216 8.38317 13.33059 -0.008120 -0.012894 0.011994 6.30042 16.96326 12.31400 0.009605 -0.008771 -0.004371 0.91697 2.52434 20.63897 0.041580 0.034229 -0.050564 2.11116 8.23061 8.93451 0.010816 -0.013137 0.011171 2.60120 7.16926 7.87266 0.003843 0.001242 -0.002954 0.57474 24.32892 11.65276 0.008214 0.023198 -0.003086 5.72180 14.30715 13.76045 0.032097 -0.005636 -0.005110 0.21902 24.46336 13.17041 0.015013 -0.019357 0.047818 6.33062 12.85827 13.70306 -0.026401 -0.031403 0.018687 5.06797 19.21961 18.41794 0.006452 0.068767 -0.026954 -0.06175 21.42282 20.06535 0.025698 0.045268 -0.021601 4.93763 20.82234 18.39001 -0.020307 0.053859 0.039212 0.29237 19.82554 19.89956 -0.004505 0.001921 -0.019274 5.87333 19.82352 11.26578 0.033815 0.005203 0.008186 1.85435 5.54001 14.06933 0.016900 0.012222 0.002044 6.09037 13.17185 20.51629 0.028147 0.025552 0.049626 0.61626 14.91855 17.71476 0.035155 0.027704 0.011885 6.59599 21.10840 11.83793 0.020238 0.035264 0.026755 1.10244 4.23238 13.62498 -0.009788 -0.027437 -0.043963 6.58090 14.66321 20.96557 0.002101 -0.017867 -0.005097 -0.22100 14.28418 16.51506 0.034517 0.033742 -0.009626 1.60020 20.45289 16.61051 0.010153 0.029380 0.073003 6.07233 4.92016 8.79179 -0.033249 0.017739 0.018288 1.50267 18.14688 19.67032 -0.009379 0.026148 0.031441 4.40573 9.92368 17.54864 0.220102 -0.095552 0.115791 0.81500 20.99944 17.88194 -0.052011 0.043215 -0.009433 7.48603 4.54723 8.27352 -0.033005 0.002855 -0.009823 0.37645 17.99964 20.70901 -0.005475 0.043419 -0.037142 5.55774 10.34629 18.52773 -0.210349 -0.114810 -0.285773 6.46073 23.46703 13.29916 -0.014833 0.017500 0.010086 0.06701 2.39359 11.21587 0.017071 -0.041482 0.042628 -0.39922 11.64567 15.49435 -0.023747 -0.023230 -0.013155 4.95541 23.68524 13.56589 0.025645 -0.032537 -0.000912 0.92005 1.71058 12.39949 -0.041220 0.001007 -0.009545 0.78393 12.61208 15.10449 -0.000812 -0.035490 0.027089 -0.06150 21.29362 11.78175 0.050798 -0.017730 -0.006155 7.77558 4.29276 13.82905 0.006845 -0.006698 0.008811 -0.43107 13.81566 21.15228 -0.012988 -0.047709 0.057567 6.62704 14.62293 16.78720 0.001814 0.034173 0.002941 0.10761 21.11613 13.33059 -0.008120 -0.012894 0.011994 7.35498 4.23031 12.31400 0.009605 -0.008771 -0.004371 -0.13759 15.25730 20.63897 0.041580 0.034229 -0.050564 6.28079 13.10018 16.95987 -0.020239 -0.069502 0.026708 1.05660 20.96356 8.93451 0.010816 -0.013137 0.011171 5.06951 17.51238 16.91137 -0.050698 0.000509 -0.003878 1.54665 19.90222 7.87266 0.003843 0.001242 -0.002954 3.61062 18.01673 17.25114 0.019768 0.012129 -0.004238 6.77636 1.57420 13.76045 0.032097 -0.005636 -0.005110 7.38518 0.12531 13.70306 -0.026401 -0.031403 0.018687 6.12253 6.48666 18.41794 0.006452 0.068767 -0.026954 0.99281 8.68986 20.06535 0.025698 0.045268 -0.021601 5.99219 8.08939 18.39001 -0.020307 0.053859 0.039212 1.34693 7.09259 19.89956 -0.004505 0.001921 -0.019274 1.67082 2.18560 17.71476 0.035155 0.027704 0.011885 0.83356 1.55122 16.51506 0.034517 0.033742 -0.009626 3.35117 22.65663 17.54864 0.220102 -0.095552 0.115791 4.50319 23.07924 18.52773 -0.210349 -0.114810 -0.285773 -1.45378 24.37862 15.49435 -0.023747 -0.023230 -0.013155 -0.27063 25.34504 15.10449 -0.000812 -0.035490 0.027089 7.68160 1.88997 16.78720 0.001814 0.034173 0.002941 7.33535 0.36723 16.95987 -0.020239 -0.069502 0.026708 6.12407 4.77943 16.91137 -0.050698 0.000509 -0.003878 4.66518 5.28378 17.25114 0.019768 0.012129 -0.004238 8.84941 7.90364 9.18659 -0.020318 0.021789 -0.000383 4.75558 9.93860 10.33141 -0.020655 -0.004447 -0.049464 5.83972 6.62950 14.16980 -0.006807 0.021840 -0.031013 1.87775 19.05055 11.15720 0.000897 -0.013531 0.019294 5.78066 2.56964 18.93303 0.023414 -0.003076 0.002748 7.79486 20.63659 9.18659 -0.020318 0.021789 -0.000383 -0.76528 17.42511 16.68351 -0.010576 -0.009890 -0.000408 3.70102 22.67155 10.33141 -0.020655 -0.004447 -0.049464 2.83785 15.67061 15.38304 -0.024319 -0.014345 -0.002150 4.78516 19.36246 14.16980 -0.006807 0.021840 -0.031013 2.93231 6.31759 11.15720 0.000897 -0.013531 0.019294 4.72610 15.30259 18.93303 0.023414 -0.003076 0.002748 1.88186 12.69188 19.01596 -0.018473 -0.022042 -0.031037 0.28928 4.69216 16.68351 -0.010576 -0.009890 -0.000408 3.89241 2.93766 15.38304 -0.024319 -0.014345 -0.002150 0.82730 25.42484 19.01596 -0.018473 -0.022042 -0.031037 1.64299 9.74227 10.32053 -0.004956 0.017674 0.004110 7.75206 10.29324 11.21157 -0.017201 -0.020215 -0.005605 3.09675 5.98627 15.64628 -0.029684 0.021060 0.023947 4.65300 19.66100 9.61485 0.003261 0.009066 0.009311 2.84023 3.57562 18.35906 0.047982 -0.029403 0.027031 0.58843 22.47522 10.32053 -0.004956 0.017674 0.004110 5.99653 16.20444 15.54853 -0.016819 -0.024282 -0.003682 6.69750 23.02619 11.21157 -0.017201 -0.020215 -0.005605 -0.12355 14.96834 14.50635 -0.000140 -0.009971 -0.019403 2.04219 18.71922 15.64628 -0.029684 0.021060 0.023947 5.70756 6.92805 9.61485 0.003261 0.009066 0.009311 1.78568 16.30858 18.35906 0.047982 -0.029403 0.027031 4.61447 12.04756 20.08513 0.010209 -0.101407 -0.067037 7.05109 3.47148 15.54853 -0.016819 -0.024282 -0.003682 0.93101 2.23539 14.50635 -0.000140 -0.009971 -0.019403 3.55991 24.78051 20.08513 0.010209 -0.101407 -0.067037 ----------------------------------------------------------------------------------- total drift: 0.006428 0.008182 -0.012031 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0256141141 eV energy without entropy= -1372.0256141141 energy(sigma->0) = -1372.02561411 d Force = 0.2093928E-02[ 0.161E-04, 0.417E-02] d Energy = 0.2175425E-02-0.815E-04 d Force =-0.8961337E+01[-0.890E+01,-0.902E+01] d Ewald =-0.8961142E+01-0.195E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1067434E-01 (-0.1748025E+00) number of electron 1120.0000009 magnetization augmentation part 70.0555320 magnetization free energy = -0.135132478409E+04 energy without entropy= -0.135132478409E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.3521666E-02 (-0.3818722E-02) number of electron 1120.0000009 magnetization augmentation part 70.0543078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0073 1.0073 free energy = -0.135132830575E+04 energy without entropy= -0.135132830575E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1249430E-03 (-0.1187176E-03) number of electron 1120.0000009 magnetization augmentation part 70.0542383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 1.0502 1.6455 free energy = -0.135132818081E+04 energy without entropy= -0.135132818081E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1390903E-04 (-0.5245146E-04) number of electron 1120.0000009 magnetization augmentation part 70.0548834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 2.1510 0.9883 0.9883 free energy = -0.135132819472E+04 energy without entropy= -0.135132819472E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.8048431E-05 (-0.9307952E-05) number of electron 1120.0000009 magnetization augmentation part 70.0548834 magnetization free energy = -0.135132820277E+04 energy without entropy= -0.135132820277E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3232 2 -42.7222 3 -43.3232 4 -42.7836 5 -42.9033 6 -42.8963 7 -42.7897 8 -42.7222 9 -42.5857 10 -42.7836 11 -42.9033 12 -42.9695 13 -42.8963 14 -42.7897 15 -42.5857 16 -42.9695 17 -98.0770 18 -98.7801 19 -98.7336 20 -98.0921 21 -98.0770 22 -98.5218 23 -98.7763 24 -98.7801 25 -98.7336 26 -98.0921 27 -98.7146 28 -98.5218 29 -98.7763 30 -98.6084 31 -98.7146 32 -98.6084 33 -77.6835 34 -77.9089 35 -77.9090 36 -77.2177 37 -78.7863 38 -77.6835 39 -78.0984 40 -78.4529 41 -78.2815 42 -78.4662 43 -77.6209 44 -78.3115 45 -78.3710 46 -77.4156 47 -78.3769 48 -78.0438 49 -77.9288 50 -77.9089 51 -78.2654 52 -78.3554 53 -77.9090 54 -78.1627 55 -78.5391 56 -78.3219 57 -78.3197 58 -77.7606 59 -77.2177 60 -77.8351 61 -78.0750 62 -78.6110 63 -78.6298 64 -78.8100 65 -78.5101 66 -78.5643 67 -78.4222 68 -78.1383 69 -78.7863 70 -78.7351 71 -79.0910 72 -78.5781 73 -78.6631 74 -78.8582 75 -78.2137 76 -78.0984 77 -78.4529 78 -78.2519 79 -78.2815 80 -78.4662 81 -77.6209 82 -78.3620 83 -78.3115 84 -78.3710 85 -77.4156 86 -78.2217 87 -78.3769 88 -78.0438 89 -77.9288 90 -78.2424 91 -78.2654 92 -78.3554 93 -78.2174 94 -78.1627 95 -78.5391 96 -78.2998 97 -78.3219 98 -78.3197 99 -77.7606 100 -78.2064 101 -77.8351 102 -78.0750 103 -77.9454 104 -78.6110 105 -78.8641 106 -78.3015 107 -78.8458 108 -78.6298 109 -78.8100 110 -78.5101 111 -78.7488 112 -78.5643 113 -78.4222 114 -78.1383 115 -79.0271 116 -78.7351 117 -79.0910 118 -79.1746 119 -78.5781 120 -78.6631 121 -78.8582 122 -78.6774 123 -78.2137 124 -78.6007 125 -78.2519 126 -78.3620 127 -78.2217 128 -78.2424 129 -78.2174 130 -78.2998 131 -78.2064 132 -77.9454 133 -78.8641 134 -78.3015 135 -78.8458 136 -78.7488 137 -79.0271 138 -79.1746 139 -78.6774 140 -78.6007 141 -42.5621 142 -42.0480 143 -41.9169 144 -42.2815 145 -41.8784 146 -42.0795 147 -41.2050 148 -41.6813 149 -42.3196 150 -42.3550 151 -41.7683 152 -41.8660 153 -41.7700 154 -42.1315 155 -41.7587 156 -41.2954 157 -42.5621 158 -41.9533 159 -42.3176 160 -42.0480 161 -42.0422 162 -42.3739 163 -41.5867 164 -42.1216 165 -42.8158 166 -42.1480 167 -42.0859 168 -41.7766 169 -41.6787 170 -42.3322 171 -41.9169 172 -42.6358 173 -42.2815 174 -42.3205 175 -41.3953 176 -42.9969 177 -41.8631 178 -40.9402 179 -41.8784 180 -42.0795 181 -41.2050 182 -41.8442 183 -41.6813 184 -42.3196 185 -42.3550 186 -42.3209 187 -41.7683 188 -41.8660 189 -41.7700 190 -42.3431 191 -42.1315 192 -41.7587 193 -41.2954 194 -42.3110 195 -41.9533 196 -42.3176 197 -42.5644 198 -42.0422 199 -42.3739 200 -42.8188 201 -41.5867 202 -42.1216 203 -42.8158 204 -42.1971 205 -42.1480 206 -42.0859 207 -41.7766 208 -41.9810 209 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7.34292 18.79259 0.010377 0.052983 -0.001669 0.79607 7.90972 19.52288 0.003407 -0.017209 0.019733 1.06614 1.41545 17.46647 0.001131 -0.017692 0.020655 4.30624 22.49809 17.74483 -0.043335 -0.016250 -0.007667 -0.55017 24.40726 15.09775 -0.028978 0.003995 -0.019938 7.79748 1.12357 17.40029 -0.030544 -0.001562 -0.032090 5.56060 5.14828 17.63786 0.029201 0.011657 0.021257 7.48575 13.20006 10.63569 -0.018287 0.022240 0.006067 5.90568 12.99508 10.59002 0.082301 0.012647 0.027351 1.62895 11.59624 11.65347 0.003270 0.000549 -0.029417 1.27292 11.73083 13.17137 0.023877 -0.012042 0.029889 6.92803 7.09084 11.26650 0.021771 0.002878 -0.003807 0.80007 18.27392 14.06908 0.009701 0.003932 -0.004293 7.14571 0.43881 20.51685 0.029528 0.023770 0.047018 7.65041 8.37614 11.83847 0.018262 0.029143 0.025132 0.04815 16.96593 13.62432 -0.008920 -0.040876 -0.037792 7.63587 1.92986 20.96584 -0.001008 -0.001621 0.000491 2.65606 7.72017 16.61129 0.008631 0.041900 0.075150 5.01708 17.65297 8.79265 -0.023736 0.013178 0.013895 2.55663 5.41280 19.67043 0.007443 0.004947 0.010554 1.87143 8.26702 17.88230 -0.053386 0.046700 -0.005445 6.43085 17.27951 8.27374 -0.017590 0.016945 -0.014852 1.43134 5.26624 20.70861 -0.042248 0.000539 -0.015577 8.54031 0.46710 10.63569 -0.018287 0.022240 0.006067 7.51557 10.73518 13.29820 -0.013537 0.017204 0.016504 -0.98821 15.12457 11.21603 -0.018221 -0.009877 0.036303 6.96024 0.26212 10.59002 0.082301 0.012647 0.027351 6.01098 10.95286 13.56586 0.022493 -0.033344 0.004593 -0.13549 14.44337 12.39943 -0.039919 0.000951 0.005009 0.99331 8.56154 11.78150 0.047017 -0.028327 0.001969 6.72112 17.02609 13.82937 0.007611 -0.001839 -0.001651 0.62365 1.08132 21.15258 0.003899 -0.025917 0.027777 1.16119 8.38372 13.33054 -0.011510 -0.018944 0.006865 6.29984 16.96357 12.31416 0.011118 -0.005391 0.000029 0.91683 2.52396 20.63941 0.039511 0.038014 -0.047959 2.11101 8.23069 8.93410 0.010729 -0.008195 0.012314 2.59972 7.16934 7.87166 0.002777 0.002154 -0.001098 0.57439 24.32920 11.65347 0.003270 0.000549 -0.029417 5.72143 14.30813 13.75996 0.030921 -0.022348 -0.014963 0.21836 24.46379 13.17137 0.023877 -0.012042 0.029889 6.33064 12.85917 13.70287 -0.030456 -0.031309 0.017710 5.06829 19.22181 18.41740 0.002219 0.063940 -0.030263 -0.06086 21.42191 20.06687 0.014883 0.004477 -0.050871 4.93954 20.82524 18.38964 -0.013918 0.043043 0.046187 0.29339 19.82526 19.89937 0.000094 -0.011607 -0.011742 5.87347 19.82380 11.26650 0.021771 0.002878 -0.003807 1.85463 5.54097 14.06908 0.009701 0.003932 -0.004293 6.09115 13.17177 20.51685 0.029528 0.023770 0.047018 0.61682 14.91818 17.71446 0.019335 0.006200 0.006718 6.59585 21.10909 11.83847 0.018262 0.029143 0.025132 1.10271 4.23297 13.62432 -0.008920 -0.040876 -0.037792 6.58131 14.66281 20.96584 -0.001008 -0.001621 0.000491 -0.22127 14.28406 16.51457 0.035296 0.031422 -0.000761 1.60150 20.45313 16.61129 0.008631 0.041900 0.075150 6.07164 4.92001 8.79265 -0.023736 0.013178 0.013895 1.50208 18.14575 19.67043 0.007443 0.004947 0.010554 4.40534 9.91391 17.53968 0.077642 -0.085870 0.079256 0.81687 20.99998 17.88230 -0.053386 0.046700 -0.005445 7.48541 4.54656 8.27374 -0.017590 0.016945 -0.014852 0.37678 17.99920 20.70861 -0.042248 0.000539 -0.015577 5.53693 10.35245 18.52181 -0.136394 0.002018 -0.112049 6.46102 23.46813 13.29820 -0.013537 0.017204 0.016504 0.06635 2.39161 11.21603 -0.018221 -0.009877 0.036303 -0.39846 11.64618 15.49654 0.006386 -0.020908 -0.027043 4.95642 23.68582 13.56586 0.022493 -0.033344 0.004593 0.91907 1.71041 12.39943 -0.039919 0.000951 0.005009 0.78621 12.61173 15.10634 0.000961 -0.024750 0.027793 -0.06125 21.29450 11.78150 0.047017 -0.028327 0.001969 7.77568 4.29313 13.82937 0.007611 -0.001839 -0.001651 -0.43091 13.81428 21.15258 0.003899 -0.025917 0.027777 6.62765 14.62398 16.78707 -0.000571 0.014749 0.009837 0.10663 21.11668 13.33054 -0.011510 -0.018944 0.006865 7.35440 4.23061 12.31416 0.011118 -0.005391 0.000029 -0.13773 15.25691 20.63941 0.039511 0.038014 -0.047959 6.28162 13.09971 16.95921 -0.022916 -0.062607 0.021324 1.05645 20.96365 8.93410 0.010729 -0.008195 0.012314 5.06908 17.51278 16.91149 -0.047818 0.000928 -0.000842 1.54516 19.90230 7.87166 0.002777 0.002154 -0.001098 3.61072 18.01782 17.25052 0.031140 0.010727 0.004542 6.77599 1.57517 13.75996 0.030921 -0.022348 -0.014963 7.38519 0.12621 13.70287 -0.030456 -0.031309 0.017710 6.12284 6.48885 18.41740 0.002219 0.063940 -0.030263 0.99370 8.68895 20.06687 0.014883 0.004477 -0.050871 5.99410 8.09228 18.38964 -0.013918 0.043043 0.046187 1.34795 7.09230 19.89937 0.000094 -0.011607 -0.011742 1.67138 2.18523 17.71446 0.019335 0.006200 0.006718 0.83329 1.55111 16.51457 0.035296 0.031422 -0.000761 3.35078 22.64686 17.53968 0.077642 -0.085870 0.079256 4.48237 23.08540 18.52181 -0.136394 0.002018 -0.112049 -1.45302 24.37913 15.49654 0.006386 -0.020908 -0.027043 -0.26834 25.34469 15.10634 0.000961 -0.024750 0.027793 7.68221 1.89103 16.78707 -0.000571 0.014749 0.009837 7.33618 0.36675 16.95921 -0.022916 -0.062607 0.021324 6.12364 4.77983 16.91149 -0.047818 0.000928 -0.000842 4.66528 5.28486 17.25052 0.031140 0.010727 0.004542 8.84871 7.90377 9.18678 -0.018965 0.022199 0.000782 4.75539 9.93862 10.33056 -0.020553 -0.002966 -0.047964 5.84038 6.62960 14.16989 -0.007088 0.022012 -0.030271 1.87719 19.05075 11.15758 0.001661 -0.013988 0.018660 5.78126 2.56986 18.93309 0.024878 -0.004076 0.002124 7.79415 20.63672 9.18678 -0.018965 0.022199 0.000782 -0.76495 17.42493 16.68370 -0.010692 -0.010208 -0.001343 3.70083 22.67157 10.33056 -0.020553 -0.002966 -0.047964 2.83780 15.67007 15.38359 -0.022748 -0.012984 -0.001355 4.78582 19.36256 14.16989 -0.007088 0.022012 -0.030271 2.93175 6.31780 11.15758 0.001661 -0.013988 0.018660 4.72670 15.30281 18.93309 0.024878 -0.004076 0.002124 1.88216 12.69138 19.01550 -0.017209 -0.019510 -0.029957 0.28961 4.69198 16.68370 -0.010692 -0.010208 -0.001343 3.89235 2.93711 15.38359 -0.022748 -0.012984 -0.001355 0.82760 25.42434 19.01550 -0.017209 -0.019510 -0.029957 1.64311 9.74307 10.32042 -0.005720 0.014117 0.004909 7.75251 10.29336 11.21098 -0.018943 -0.017640 -0.005516 3.09647 5.98668 15.64687 -0.028836 0.021159 0.024063 4.65280 19.66134 9.61527 0.001814 0.007145 0.007716 2.84130 3.57425 18.35908 0.044107 -0.031420 0.025691 0.58855 22.47603 10.32042 -0.005720 0.014117 0.004909 5.99656 16.20469 15.54878 -0.016132 -0.023612 -0.004810 6.69795 23.02632 11.21098 -0.018943 -0.017640 -0.005516 -0.12303 14.96919 14.50550 -0.000445 -0.011846 -0.017390 2.04191 18.71964 15.64687 -0.028836 0.021159 0.024063 5.70736 6.92839 9.61527 0.001814 0.007145 0.007716 1.78674 16.30720 18.35908 0.044107 -0.031420 0.025691 4.61568 12.04568 20.08517 0.006024 -0.101284 -0.069927 7.05111 3.47173 15.54878 -0.016132 -0.023612 -0.004810 0.93153 2.23624 14.50550 -0.000445 -0.011846 -0.017390 3.56112 24.77863 20.08517 0.006024 -0.101284 -0.069927 ----------------------------------------------------------------------------------- total drift: 0.028738 -0.008219 0.000577 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0390791193 eV energy without entropy= -1372.0390791193 energy(sigma->0) = -1372.03907912 d Force = 0.1346373E-01[ 0.996E-02, 0.170E-01] d Energy = 0.1346501E-01-0.128E-05 d Force =-0.1353043E+02[-0.135E+02,-0.136E+02] d Ewald =-0.1353075E+02 0.321E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013465 1 .order -0.013464 -0.016966 -0.009962 (g-gl).g = 0.311E-01 g.g = 0.569E-01 gl.gl = 0.109E+00 g(Force) = 0.569E-01 g(Stress)= 0.000E+00 ortho = 0.138E-03 gamma = 0.28494 trial = 0.29814 opt step = 0.72214 (harmonic = 0.72214) maximal distance =0.01492094 next E = -1372.046161 (d E = -0.02055) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1415673E-02 (-0.3536170E+00) number of electron 1120.0000009 magnetization augmentation part 70.0624487 magnetization free energy = -0.135132961039E+04 energy without entropy= -0.135132961039E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.7123169E-02 (-0.7706621E-02) number of electron 1120.0000009 magnetization augmentation part 70.0608587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0118 1.0118 free energy = -0.135133673356E+04 energy without entropy= -0.135133673356E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2495245E-03 (-0.2300226E-03) number of electron 1120.0000009 magnetization augmentation part 70.0607728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 1.0435 1.6808 free energy = -0.135133648404E+04 energy without entropy= -0.135133648404E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2236573E-04 (-0.1083342E-03) number of electron 1120.0000009 magnetization augmentation part 70.0615854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.1609 0.9831 0.9831 free energy = -0.135133650640E+04 energy without entropy= -0.135133650640E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.9651718E-05 (-0.1919332E-04) number of electron 1120.0000009 magnetization augmentation part 70.0610862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3603 2.4638 1.0693 1.0693 0.8391 free energy = -0.135133651605E+04 energy without entropy= -0.135133651605E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7887385E-05 (-0.4362706E-05) number of electron 1120.0000009 magnetization augmentation part 70.0610862 magnetization free energy = -0.135133652394E+04 energy without entropy= -0.135133652394E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3294 2 -42.7195 3 -43.3294 4 -42.7855 5 -42.9088 6 -42.8982 7 -42.7854 8 -42.7195 9 -42.5795 10 -42.7855 11 -42.9088 12 -42.9690 13 -42.8982 14 -42.7854 15 -42.5795 16 -42.9690 17 -98.0781 18 -98.7797 19 -98.7332 20 -98.0874 21 -98.0781 22 -98.5166 23 -98.7766 24 -98.7797 25 -98.7332 26 -98.0874 27 -98.7140 28 -98.5166 29 -98.7766 30 -98.6044 31 -98.7140 32 -98.6044 33 -77.6966 34 -77.9067 35 -77.9108 36 -77.2140 37 -78.7979 38 -77.6966 39 -78.0872 40 -78.4613 41 -78.2928 42 -78.4700 43 -77.6151 44 -78.3055 45 -78.3695 46 -77.4014 47 -78.3743 48 -78.0548 49 -77.9382 50 -77.9067 51 -78.2553 52 -78.3689 53 -77.9108 54 -78.1654 55 -78.5278 56 -78.3177 57 -78.3062 58 -77.7548 59 -77.2140 60 -77.8346 61 -78.0654 62 -78.6104 63 -78.6284 64 -78.8080 65 -78.5098 66 -78.5731 67 -78.4253 68 -78.1364 69 -78.7979 70 -78.7281 71 -79.1000 72 -78.5781 73 -78.6592 74 -78.8546 75 -78.2147 76 -78.0872 77 -78.4613 78 -78.2515 79 -78.2928 80 -78.4700 81 -77.6151 82 -78.3617 83 -78.3055 84 -78.3695 85 -77.4014 86 -78.2269 87 -78.3743 88 -78.0548 89 -77.9382 90 -78.2432 91 -78.2553 92 -78.3689 93 -78.2150 94 -78.1654 95 -78.5278 96 -78.2963 97 -78.3177 98 -78.3062 99 -77.7548 100 -78.1963 101 -77.8346 102 -78.0654 103 -77.9378 104 -78.6104 105 -78.8641 106 -78.3030 107 -78.8565 108 -78.6284 109 -78.8080 110 -78.5098 111 -78.7437 112 -78.5731 113 -78.4253 114 -78.1364 115 -79.0348 116 -78.7281 117 -79.1000 118 -79.1745 119 -78.5781 120 -78.6592 121 -78.8546 122 -78.6652 123 -78.2147 124 -78.5964 125 -78.2515 126 -78.3617 127 -78.2269 128 -78.2432 129 -78.2150 130 -78.2963 131 -78.1963 132 -77.9378 133 -78.8641 134 -78.3030 135 -78.8565 136 -78.7437 137 -79.0348 138 -79.1745 139 -78.6652 140 -78.5964 141 -42.5739 142 -42.0559 143 -41.9300 144 -42.2740 145 -41.8854 146 -42.0745 147 -41.2071 148 -41.6782 149 -42.3227 150 -42.3585 151 -41.7669 152 -41.8645 153 -41.7826 154 -42.1399 155 -41.7757 156 -41.3192 157 -42.5739 158 -41.9462 159 -42.3482 160 -42.0559 161 -42.0345 162 -42.3848 163 -41.5789 164 -42.1139 165 -42.7989 166 -42.1480 167 -42.0788 168 -41.7738 169 -41.6817 170 -42.3327 171 -41.9300 172 -42.6283 173 -42.2740 174 -42.3188 175 -41.4004 176 -42.9873 177 -41.8593 178 -40.9599 179 -41.8854 180 -42.0745 181 -41.2071 182 -41.8266 183 -41.6782 184 -42.3227 185 -42.3585 186 -42.3140 187 -41.7669 188 -41.8645 189 -41.7826 190 -42.4017 191 -42.1399 192 -41.7757 193 -41.3192 194 -42.3750 195 -41.9462 196 -42.3482 197 -42.5490 198 -42.0345 199 -42.3848 200 -42.8240 201 -41.5789 202 -42.1139 203 -42.7989 204 -42.1812 205 -42.1480 206 -42.0788 207 -41.7738 208 -41.9711 209 -41.6817 210 -42.1719 211 -42.3327 212 -42.1805 213 -42.6282 214 -42.3188 215 -41.4004 216 -42.9873 217 -41.8593 218 -40.9599 219 -41.8266 220 -42.3140 221 -42.4017 222 -42.3750 223 -42.5490 224 -42.8240 225 -42.1812 226 -41.9711 227 -42.1719 228 -42.1805 229 -39.1835 230 -38.5788 231 -38.7499 232 -38.7178 233 -38.7947 234 -39.1835 235 -38.9625 236 -38.5788 237 -38.7783 238 -38.7499 239 -38.7178 240 -38.7947 241 -38.8147 242 -38.9625 243 -38.7783 244 -38.8147 245 -96.5210 246 -96.4071 247 -97.0145 248 -96.6767 249 -96.7525 250 -96.5210 251 -97.4052 252 -96.4071 253 -97.1669 254 -97.0145 255 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-0.002019 0.005307 6.92822 7.09124 11.26753 0.005146 -0.000668 -0.020493 0.80047 18.27529 14.06872 -0.000591 -0.007976 -0.013585 7.14681 0.43869 20.51764 0.031926 0.021421 0.043259 7.65023 8.37713 11.83922 0.015544 0.019773 0.023009 0.04854 16.96677 13.62338 -0.007767 -0.059455 -0.029213 7.63645 1.92929 20.96623 -0.005208 0.021412 0.008410 2.65792 7.72052 16.61240 0.006792 0.060211 0.078702 5.01611 17.65275 8.79386 -0.010207 0.006755 0.007930 2.55578 5.41120 19.67058 0.031825 -0.025797 -0.019802 1.87408 8.26779 17.88281 -0.054141 0.051798 -0.000817 6.42996 17.27855 8.27405 0.004648 0.036898 -0.021937 1.43180 5.26560 20.70805 -0.095768 -0.061830 0.015767 8.53719 0.46448 10.63528 -0.008166 0.026658 0.003054 7.51598 10.73674 13.29685 -0.011834 0.016813 0.026468 -0.98914 15.12175 11.21625 -0.069081 0.035502 0.027171 6.95834 0.26246 10.59005 0.070524 0.012000 0.026686 6.01241 10.95369 13.56583 0.018438 -0.034414 0.012554 -0.13687 14.44313 12.39934 -0.037958 0.000998 0.026262 0.99366 8.56278 11.78114 0.041838 -0.043348 0.013406 6.72126 17.02663 13.82983 0.008729 0.004789 -0.016238 0.62387 1.07936 21.15300 0.027943 0.004930 -0.014322 1.15980 8.38450 13.33046 -0.015755 -0.027631 0.000024 6.29902 16.96401 12.31439 0.013156 -0.000794 0.006138 0.91663 2.52342 20.64002 0.036813 0.042872 -0.044290 2.11080 8.23081 8.93351 0.010869 -0.001342 0.013883 2.59760 7.16946 7.87024 0.001326 0.003066 0.001330 0.57389 24.32959 11.65449 -0.003670 -0.031963 -0.067194 5.72089 14.30951 13.75928 0.029189 -0.046356 -0.029142 0.21743 24.46439 13.17274 0.036263 -0.002019 0.005307 6.33065 12.86044 13.70260 -0.036145 -0.030973 0.016183 5.06873 19.22493 18.41662 -0.003555 0.056028 -0.035391 -0.05958 21.42061 20.06904 0.000184 -0.052956 -0.091756 4.94226 20.82936 18.38912 -0.004588 0.027292 0.056590 0.29484 19.82486 19.89909 0.007359 -0.032050 -0.000348 5.87366 19.82420 11.26753 0.005146 -0.000668 -0.020493 1.85503 5.54233 14.06872 -0.000591 -0.007976 -0.013585 6.09225 13.17165 20.51764 0.031926 0.021421 0.043259 0.61761 14.91765 17.71403 -0.002961 -0.024501 -0.000463 6.59567 21.11008 11.83922 0.015544 0.019773 0.023009 1.10309 4.23381 13.62338 -0.007767 -0.059455 -0.029213 6.58189 14.66224 20.96623 -0.005208 0.021412 0.008410 -0.22166 14.28389 16.51386 0.036650 0.027709 0.012372 1.60336 20.45347 16.61240 0.006792 0.060211 0.078702 6.07067 4.91980 8.79386 -0.010207 0.006755 0.007930 1.50123 18.14415 19.67058 0.031825 -0.025797 -0.019802 4.40478 9.90001 17.52692 -0.115286 -0.079757 0.025339 0.81952 21.00075 17.88281 -0.054141 0.051798 -0.000817 7.48452 4.54560 8.27405 0.004648 0.036898 -0.021937 0.37724 17.99856 20.70805 -0.095768 -0.061830 0.015767 5.50733 10.36121 18.51338 -0.044364 0.169177 0.126534 6.46142 23.46970 13.29685 -0.011834 0.016813 0.026468 0.06542 2.38880 11.21625 -0.069081 0.035502 0.027171 -0.39738 11.64690 15.49965 0.049235 -0.017662 -0.046733 4.95785 23.68665 13.56583 0.018438 -0.034414 0.012554 0.91769 1.71018 12.39934 -0.037958 0.000998 0.026262 0.78946 12.61123 15.10898 0.003593 -0.009703 0.029091 -0.06090 21.29574 11.78114 0.041838 -0.043348 0.013406 7.77582 4.29367 13.82983 0.008729 0.004789 -0.016238 -0.43068 13.81231 21.15300 0.027943 0.004930 -0.014322 6.62851 14.62549 16.78688 -0.003606 -0.013109 0.019749 0.10524 21.11746 13.33046 -0.015755 -0.027631 0.000024 7.35358 4.23105 12.31439 0.013156 -0.000794 0.006138 -0.13793 15.25637 20.64002 0.036813 0.042872 -0.044290 6.28279 13.09903 16.95826 -0.026570 -0.053026 0.013782 1.05624 20.96376 8.93351 0.010869 -0.001342 0.013883 5.06846 17.51335 16.91167 -0.043300 0.001090 0.003253 1.54304 19.90241 7.87024 0.001326 0.003066 0.001330 3.61087 18.01936 17.24965 0.047494 0.008471 0.017363 6.77545 1.57656 13.75928 0.029189 -0.046356 -0.029142 7.38521 0.12749 13.70260 -0.036145 -0.030973 0.016183 6.12329 6.49197 18.41662 -0.003555 0.056028 -0.035391 0.99498 8.68766 20.06904 0.000184 -0.052956 -0.091756 5.99682 8.09641 18.38912 -0.004588 0.027292 0.056590 1.34940 7.09190 19.89909 0.007359 -0.032050 -0.000348 1.67216 2.18470 17.71403 -0.002961 -0.024501 -0.000463 0.83290 1.55094 16.51386 0.036650 0.027709 0.012372 3.35022 22.63297 17.52692 -0.115286 -0.079757 0.025339 4.45277 23.09416 18.51338 -0.044364 0.169177 0.126534 -1.45194 24.37985 15.49965 0.049235 -0.017662 -0.046733 -0.26509 25.34419 15.10898 0.003593 -0.009703 0.029091 7.68307 1.89253 16.78688 -0.003606 -0.013109 0.019749 7.33735 0.36607 16.95826 -0.026570 -0.053026 0.013782 6.12302 4.78040 16.91167 -0.043300 0.001090 0.003253 4.66543 5.28641 17.24965 0.047494 0.008471 0.017363 8.84770 7.90395 9.18704 -0.015712 0.021978 0.002457 4.75512 9.93864 10.32936 -0.020692 -0.001333 -0.045920 5.84131 6.62974 14.17002 -0.006949 0.022831 -0.029441 1.87639 19.05104 11.15813 0.001357 -0.013555 0.017818 5.78212 2.57016 18.93317 0.027324 -0.005067 0.001384 7.79314 20.63691 9.18704 -0.015712 0.021978 0.002457 -0.76448 17.42468 16.68398 -0.010842 -0.011813 -0.002553 3.70056 22.67160 10.32936 -0.020692 -0.001333 -0.045920 2.83772 15.66929 15.38439 -0.020578 -0.012620 0.000965 4.78676 19.36269 14.17002 -0.006949 0.022831 -0.029441 2.93095 6.31809 11.15813 0.001357 -0.013555 0.017818 4.72756 15.30312 18.93317 0.027324 -0.005067 0.001384 1.88258 12.69067 19.01486 -0.014114 -0.016950 -0.027048 0.29008 4.69172 16.68398 -0.010842 -0.011813 -0.002553 3.89228 2.93633 15.38439 -0.020578 -0.012620 0.000965 0.82802 25.42363 19.01486 -0.014114 -0.016950 -0.027048 1.64328 9.74421 10.32026 -0.006704 0.007994 0.005558 7.75314 10.29354 11.21015 -0.020462 -0.013926 -0.006357 3.09608 5.98727 15.64770 -0.028138 0.022638 0.025494 4.65251 19.66183 9.61587 0.001425 0.004823 0.006050 2.84281 3.57229 18.35912 0.037722 -0.034114 0.023233 0.58872 22.47717 10.32026 -0.006704 0.007994 0.005558 5.99659 16.20505 15.54914 -0.015540 -0.022994 -0.006682 6.69858 23.02650 11.21015 -0.020462 -0.013926 -0.006357 -0.12228 14.97041 14.50428 -0.002350 -0.014639 -0.014522 2.04152 18.72022 15.64770 -0.028138 0.022638 0.025494 5.70707 6.92888 9.61587 0.001425 0.004823 0.006050 1.78825 16.30524 18.35912 0.037722 -0.034114 0.023233 4.61739 12.04300 20.08522 0.001455 -0.101230 -0.073489 7.05115 3.47209 15.54914 -0.015540 -0.022994 -0.006682 0.93228 2.23746 14.50428 -0.002350 -0.014639 -0.014522 3.56283 24.77596 20.08522 0.001455 -0.101230 -0.073489 ----------------------------------------------------------------------------------- total drift: 0.008356 0.009076 -0.001236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0465609751 eV energy without entropy= -1372.0465609751 energy(sigma->0) = -1372.04656098 d Force = 0.7541215E-02[ 0.915E-03, 0.142E-01] d Energy = 0.7481856E-02 0.594E-04 d Force =-0.1916870E+02[-0.191E+02,-0.192E+02] d Ewald =-0.1916959E+02 0.887E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9727323E-02 (-0.2497495E+00) number of electron 1120.0000011 magnetization augmentation part 70.0644895 magnetization free energy = -0.135134624338E+04 energy without entropy= -0.135134624338E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5383514E-02 (-0.5714533E-02) number of electron 1120.0000011 magnetization augmentation part 70.0634421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0809 1.0809 free energy = -0.135135162689E+04 energy without entropy= -0.135135162689E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2423659E-03 (-0.1421189E-03) number of electron 1120.0000011 magnetization augmentation part 70.0635593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4639 1.0330 1.8948 free energy = -0.135135138453E+04 energy without entropy= -0.135135138453E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2632871E-04 (-0.8621954E-04) number of electron 1120.0000011 magnetization augmentation part 70.0638856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 2.1930 0.9671 0.9671 free energy = -0.135135135820E+04 energy without entropy= -0.135135135820E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3290203E-05 (-0.1488020E-04) number of electron 1120.0000011 magnetization augmentation part 70.0635915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 2.4008 1.0776 1.0776 0.8330 free energy = -0.135135135491E+04 energy without entropy= -0.135135135491E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1088774E-06 (-0.4107915E-05) number of electron 1120.0000011 magnetization augmentation part 70.0635915 magnetization free energy = -0.135135135480E+04 energy without entropy= -0.135135135480E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3227 2 -42.7237 3 -43.3227 4 -42.7755 5 -42.9010 6 -42.8925 7 -42.7769 8 -42.7237 9 -42.5857 10 -42.7755 11 -42.9010 12 -42.9680 13 -42.8925 14 -42.7769 15 -42.5857 16 -42.9680 17 -98.0761 18 -98.7755 19 -98.7317 20 -98.0914 21 -98.0761 22 -98.5107 23 -98.7719 24 -98.7755 25 -98.7317 26 -98.0914 27 -98.7106 28 -98.5107 29 -98.7719 30 -98.6038 31 -98.7106 32 -98.6038 33 -77.6803 34 -77.9118 35 -77.8918 36 -77.2360 37 -78.8093 38 -77.6803 39 -78.0881 40 -78.4504 41 -78.2814 42 -78.4641 43 -77.6208 44 -78.3040 45 -78.3779 46 -77.4151 47 -78.3705 48 -78.0346 49 -77.9266 50 -77.9118 51 -78.2532 52 -78.3554 53 -77.8918 54 -78.1507 55 -78.5192 56 -78.3169 57 -78.3187 58 -77.7640 59 -77.2360 60 -77.8276 61 -78.0784 62 -78.6008 63 -78.6272 64 -78.8081 65 -78.5244 66 -78.5789 67 -78.4120 68 -78.1313 69 -78.8093 70 -78.7265 71 -79.0994 72 -78.5781 73 -78.6618 74 -78.8584 75 -78.2140 76 -78.0881 77 -78.4504 78 -78.2488 79 -78.2814 80 -78.4641 81 -77.6208 82 -78.3581 83 -78.3040 84 -78.3779 85 -77.4151 86 -78.2165 87 -78.3705 88 -78.0346 89 -77.9266 90 -78.2343 91 -78.2532 92 -78.3554 93 -78.2075 94 -78.1507 95 -78.5192 96 -78.3013 97 -78.3169 98 -78.3187 99 -77.7640 100 -78.2060 101 -77.8276 102 -78.0784 103 -77.9400 104 -78.6008 105 -78.8645 106 -78.2989 107 -78.8566 108 -78.6272 109 -78.8081 110 -78.5244 111 -78.7464 112 -78.5789 113 -78.4120 114 -78.1313 115 -79.0330 116 -78.7265 117 -79.0994 118 -79.1688 119 -78.5781 120 -78.6618 121 -78.8584 122 -78.6597 123 -78.2140 124 -78.5962 125 -78.2488 126 -78.3581 127 -78.2165 128 -78.2343 129 -78.2075 130 -78.3013 131 -78.2060 132 -77.9400 133 -78.8645 134 -78.2989 135 -78.8566 136 -78.7464 137 -79.0330 138 -79.1688 139 -78.6597 140 -78.5962 141 -42.5860 142 -42.0701 143 -41.9074 144 -42.2699 145 -41.8846 146 -42.0776 147 -41.2254 148 -41.6771 149 -42.3172 150 -42.3671 151 -41.7753 152 -41.8505 153 -41.7741 154 -42.1449 155 -41.7581 156 -41.3024 157 -42.5860 158 -41.9441 159 -42.3407 160 -42.0701 161 -42.0358 162 -42.3899 163 -41.5795 164 -42.1182 165 -42.8137 166 -42.1466 167 -42.0805 168 -41.7746 169 -41.6800 170 -42.3336 171 -41.9074 172 -42.6364 173 -42.2699 174 -42.3218 175 -41.3972 176 -43.0071 177 -41.8588 178 -40.9624 179 -41.8846 180 -42.0776 181 -41.2254 182 -41.8275 183 -41.6771 184 -42.3172 185 -42.3671 186 -42.3130 187 -41.7753 188 -41.8505 189 -41.7741 190 -42.4141 191 -42.1449 192 -41.7581 193 -41.3024 194 -42.3340 195 -41.9441 196 -42.3407 197 -42.5552 198 -42.0358 199 -42.3899 200 -42.8187 201 -41.5795 202 -42.1182 203 -42.8137 204 -42.1809 205 -42.1466 206 -42.0805 207 -41.7746 208 -41.9602 209 -41.6800 210 -42.1748 211 -42.3336 212 -42.1824 213 -42.6364 214 -42.3218 215 -41.3972 216 -43.0071 217 -41.8588 218 -40.9624 219 -41.8275 220 -42.3130 221 -42.4141 222 -42.3340 223 -42.5552 224 -42.8187 225 -42.1809 226 -41.9602 227 -42.1748 228 -42.1824 229 -39.1813 230 -38.5812 231 -38.7501 232 -38.7192 233 -38.7985 234 -39.1813 235 -38.9628 236 -38.5812 237 -38.7778 238 -38.7501 239 -38.7192 240 -38.7985 241 -38.8164 242 -38.9628 243 -38.7778 244 -38.8164 245 -96.5208 246 -96.4080 247 -97.0135 248 -96.6738 249 -96.7541 250 -96.5208 251 -97.4029 252 -96.4080 253 -97.1654 254 -97.0135 255 -96.6738 256 -96.7541 257 -96.1264 258 -97.4029 259 -97.1654 260 -96.1264 E-fermi : -3.3517 XC(G=0): -4.1978 alpha+bet : -3.4415 Fermi energy: -3.3516942767 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8880 2.00000 2 -31.8880 2.00000 3 -31.6850 2.00000 4 -31.6850 2.00000 5 -31.5461 2.00000 6 -31.5461 2.00000 7 -31.5242 2.00000 8 -31.5242 2.00000 9 -31.5126 2.00000 10 -31.5126 2.00000 11 -31.4778 2.00000 12 -31.4778 2.00000 13 -31.4356 2.00000 14 -31.4356 2.00000 15 -31.3018 2.00000 16 -31.3018 2.00000 17 -27.2015 2.00000 18 -27.2015 2.00000 19 -27.1841 2.00000 20 -27.1841 2.00000 21 -27.0745 2.00000 22 -27.0745 2.00000 23 -27.0516 2.00000 24 -27.0516 2.00000 25 -27.0062 2.00000 26 -27.0062 2.00000 27 -26.8498 2.00000 28 -26.8498 2.00000 29 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0.012322 0.029580 0.002702 5.90340 12.99587 10.59049 0.051013 0.008946 0.026451 1.62801 11.59644 11.65425 0.001776 -0.000785 -0.017247 1.27182 11.73188 13.17388 0.028676 -0.012601 0.013936 6.92845 7.09154 11.26801 0.003161 0.005270 -0.022303 0.80077 18.27622 14.06824 0.003450 -0.012612 -0.005072 7.14816 0.43893 20.51892 0.030764 0.011554 0.035852 7.65033 8.37820 11.84017 0.013057 0.018425 0.018114 0.04871 16.96650 13.62220 0.000683 -0.042860 -0.026372 7.63682 1.92917 20.96666 0.004988 0.008667 0.000563 2.65947 7.72172 16.61448 0.011431 0.048246 0.064059 5.01520 17.65269 8.79492 0.000828 -0.006616 0.001816 2.55562 5.40956 19.67039 0.025705 -0.016176 -0.004467 1.87530 8.26919 17.88319 -0.054502 0.055479 0.003982 6.42934 17.27838 8.27395 -0.005357 0.033239 -0.015872 1.43068 5.26415 20.70785 -0.063472 -0.031431 0.002343 8.53465 0.46286 10.63501 0.012322 0.029580 0.002702 7.51611 10.73822 13.29620 -0.005299 0.014858 0.033718 -0.99093 15.12012 11.21684 -0.042456 0.019223 0.026695 6.95796 0.26291 10.59049 0.051013 0.008946 0.026451 6.01381 10.95380 13.56600 0.009447 -0.033305 0.016458 -0.13854 14.44296 12.39968 -0.026713 -0.003320 0.052976 0.99458 8.56308 11.78106 0.040176 -0.040909 0.010136 6.72150 17.02712 13.82994 0.005292 -0.001016 -0.006966 0.62448 1.07791 21.15310 0.010687 -0.001609 0.018877 1.15848 8.38468 13.33040 -0.013638 -0.024796 0.006501 6.29858 16.96433 12.31467 0.008503 -0.005127 0.002614 0.91704 2.52366 20.63981 0.032650 0.026727 -0.034288 2.11080 8.23088 8.93327 0.008970 -0.007433 0.010798 2.59598 7.16959 7.86917 0.006236 0.001908 -0.004195 0.57345 24.32939 11.65425 0.001776 -0.000785 -0.017247 5.72093 14.30987 13.75829 0.028636 -0.018575 -0.011953 0.21727 24.46483 13.17388 0.028676 -0.012601 0.013936 6.33011 12.86096 13.70265 -0.031198 -0.034756 0.021463 5.06902 19.22821 18.41547 0.000884 0.065894 -0.030134 -0.05859 21.41879 20.06930 0.017219 0.007937 -0.047498 4.94429 20.83298 18.38959 -0.014651 0.045828 0.048132 0.29608 19.82405 19.89886 0.011053 -0.034239 0.007803 5.87389 19.82450 11.26801 0.003161 0.005270 -0.022303 1.85533 5.54327 14.06824 0.003450 -0.012612 -0.005072 6.09360 13.17189 20.51892 0.030764 0.011554 0.035852 0.61817 14.91686 17.71369 -0.003044 -0.027649 0.001667 6.59577 21.11116 11.84017 0.013057 0.018425 0.018114 1.10327 4.23354 13.62220 0.000683 -0.042860 -0.026372 6.58226 14.66213 20.96666 0.004988 0.008667 0.000563 -0.22139 14.28419 16.51350 0.036001 0.023122 0.020831 1.60491 20.45467 16.61448 0.011431 0.048246 0.064059 6.06976 4.91973 8.79492 0.000828 -0.006616 0.001816 1.50106 18.14251 19.67039 0.025705 -0.016176 -0.004467 4.40256 9.88800 17.51742 -0.164332 -0.102150 -0.013107 0.82075 21.00214 17.88319 -0.054502 0.055479 0.003982 7.48390 4.54543 8.27395 -0.005357 0.033239 -0.015872 0.37612 17.99711 20.70785 -0.063472 -0.031431 0.002343 5.48368 10.37062 18.50881 -0.012623 0.113178 0.074876 6.46155 23.47118 13.29620 -0.005299 0.014858 0.033718 0.06363 2.38716 11.21684 -0.042456 0.019223 0.026695 -0.39578 11.64719 15.50133 0.006401 -0.015694 -0.029135 4.95925 23.68676 13.56600 0.009447 -0.033305 0.016458 0.91602 1.71001 12.39968 -0.026713 -0.003320 0.052976 0.79204 12.61069 15.11148 -0.003322 -0.019059 0.028238 -0.05998 21.29603 11.78106 0.040176 -0.040909 0.010136 7.77606 4.29416 13.82994 0.005292 -0.001016 -0.006966 -0.43008 13.81086 21.15310 0.010687 -0.001609 0.018877 6.62913 14.62645 16.78704 -0.011740 -0.012600 0.003849 0.10392 21.11764 13.33040 -0.013638 -0.024796 0.006501 7.35314 4.23138 12.31467 0.008503 -0.005127 0.002614 -0.13752 15.25661 20.63981 0.032650 0.026727 -0.034288 6.28329 13.09768 16.95774 -0.015936 -0.018771 0.016256 1.05624 20.96383 8.93327 0.008970 -0.007433 0.010798 5.06731 17.51381 16.91185 -0.027530 -0.003644 -0.002307 1.54142 19.90255 7.86917 0.006236 0.001908 -0.004195 3.61172 18.02069 17.24924 0.032845 0.011626 0.019656 6.77549 1.57692 13.75829 0.028636 -0.018575 -0.011953 7.38467 0.12800 13.70265 -0.031198 -0.034756 0.021463 6.12358 6.49526 18.41547 0.000884 0.065894 -0.030134 0.99597 8.68583 20.06930 0.017219 0.007937 -0.047498 5.99885 8.10003 18.38959 -0.014651 0.045828 0.048132 1.35064 7.09109 19.89886 0.011053 -0.034239 0.007803 1.67273 2.18391 17.71369 -0.003044 -0.027649 0.001667 0.83317 1.55123 16.51350 0.036001 0.023122 0.020831 3.34800 22.62096 17.51742 -0.164332 -0.102150 -0.013107 4.42912 23.10358 18.50881 -0.012623 0.113178 0.074876 -1.45034 24.38014 15.50133 0.006401 -0.015694 -0.029135 -0.26252 25.34365 15.11148 -0.003322 -0.019059 0.028238 7.68368 1.89350 16.78704 -0.011740 -0.012600 0.003849 7.33785 0.36472 16.95774 -0.015936 -0.018771 0.016256 6.12187 4.78085 16.91185 -0.027530 -0.003644 -0.002307 4.66628 5.28773 17.24924 0.032845 0.011626 0.019656 8.84667 7.90444 9.18728 -0.014546 0.019282 0.000675 4.75459 9.93864 10.32772 -0.020031 -0.003986 -0.038759 5.84193 6.63020 14.16967 -0.007904 0.023021 -0.028258 1.87579 19.05106 11.15882 0.003821 -0.011901 0.015377 5.78320 2.57032 18.93326 0.026654 -0.005512 -0.002622 7.79211 20.63739 9.18728 -0.014546 0.019282 0.000675 -0.76428 17.42430 16.68416 -0.010426 -0.010346 -0.002528 3.70003 22.67160 10.32772 -0.020031 -0.003986 -0.038759 2.83735 15.66849 15.38501 -0.020125 -0.012816 -0.000924 4.78737 19.36315 14.16967 -0.007904 0.023021 -0.028258 2.93035 6.31810 11.15882 0.003821 -0.011901 0.015377 4.72864 15.30328 18.93326 0.026654 -0.005512 -0.002622 1.88269 12.68986 19.01394 -0.012201 -0.016501 -0.025552 0.29028 4.69134 16.68416 -0.010426 -0.010346 -0.002528 3.89190 2.93553 15.38501 -0.020125 -0.012816 -0.000924 0.82813 25.42281 19.01394 -0.012201 -0.016501 -0.025552 1.64331 9.74522 10.32022 -0.006326 0.005860 0.004300 7.75331 10.29346 11.20940 -0.023206 -0.008323 -0.005817 3.09534 5.98807 15.64875 -0.024296 0.020353 0.025560 4.65231 19.66229 9.61644 0.000206 0.004360 0.007586 2.84456 3.57024 18.35951 0.033859 -0.033092 0.023765 0.58875 22.47817 10.32022 -0.006326 0.005860 0.004300 5.99638 16.20497 15.54931 -0.015940 -0.019715 -0.007514 6.69875 23.02642 11.20940 -0.023206 -0.008323 -0.005817 -0.12174 14.97113 14.50311 -0.004723 -0.013847 -0.010038 2.04078 18.72103 15.64875 -0.024296 0.020353 0.025560 5.70686 6.92933 9.61644 0.000206 0.004360 0.007586 1.79001 16.30320 18.35951 0.033859 -0.033092 0.023765 4.61874 12.03936 20.08413 0.006120 -0.103224 -0.079588 7.05094 3.47202 15.54931 -0.015940 -0.019715 -0.007514 0.93282 2.23817 14.50311 -0.004723 -0.013847 -0.010038 3.56418 24.77232 20.08413 0.006120 -0.103224 -0.079588 ----------------------------------------------------------------------------------- total drift: 0.018526 0.008820 0.017859 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0610417469 eV energy without entropy= -1372.0610417469 energy(sigma->0) = -1372.06104175 d Force = 0.1441186E-01[ 0.101E-01, 0.187E-01] d Energy = 0.1448077E-01-0.689E-04 d Force =-0.2060832E+02[-0.206E+02,-0.206E+02] d Ewald =-0.2060821E+02-0.107E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014481 1 .order -0.014412 -0.018697 -0.010126 (g-gl).g = 0.583E-01 g.g = 0.561E-01 gl.gl = 0.569E-01 g(Force) = 0.561E-01 g(Stress)= 0.000E+00 ortho = 0.216E-02 gamma = 1.02540 trial = 0.32079 opt step = 0.66532 (harmonic = 0.69980) maximal distance =0.01952625 next E = -1372.066565 (d E = -0.02000) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2492848E-03 (-0.2884082E+00) number of electron 1120.0000013 magnetization augmentation part 70.0668602 magnetization free energy = -0.135135160419E+04 energy without entropy= -0.135135160419E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6209376E-02 (-0.6629993E-02) number of electron 1120.0000013 magnetization augmentation part 70.0656822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0804 1.0804 free energy = -0.135135781357E+04 energy without entropy= -0.135135781357E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3147196E-03 (-0.1655787E-03) number of electron 1120.0000013 magnetization augmentation part 70.0657910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 1.0340 1.8909 free energy = -0.135135749885E+04 energy without entropy= -0.135135749885E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.6161796E-04 (-0.9951557E-04) number of electron 1120.0000013 magnetization augmentation part 70.0660927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 2.1996 0.9686 0.9686 free energy = -0.135135743723E+04 energy without entropy= -0.135135743723E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.6726958E-05 (-0.1783657E-04) number of electron 1120.0000013 magnetization augmentation part 70.0657524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 2.4097 1.0764 1.0764 0.8310 free energy = -0.135135743050E+04 energy without entropy= -0.135135743050E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8345960E-06 (-0.4822008E-05) number of electron 1120.0000013 magnetization augmentation part 70.0657524 magnetization free energy = -0.135135743134E+04 energy without entropy= -0.135135743134E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3135 2 -42.7283 3 -43.3135 4 -42.7637 5 -42.8905 6 -42.8854 7 -42.7669 8 -42.7283 9 -42.5946 10 -42.7637 11 -42.8905 12 -42.9667 13 -42.8854 14 -42.7669 15 -42.5946 16 -42.9667 17 -98.0727 18 -98.7703 19 -98.7284 20 -98.0971 21 -98.0727 22 -98.5040 23 -98.7660 24 -98.7703 25 -98.7284 26 -98.0971 27 -98.7072 28 -98.5040 29 -98.7660 30 -98.6031 31 -98.7072 32 -98.6031 33 -77.6609 34 -77.9160 35 -77.8698 36 -77.2593 37 -78.8203 38 -77.6609 39 -78.0886 40 -78.4375 41 -78.2683 42 -78.4561 43 -77.6284 44 -78.3017 45 -78.3854 46 -77.4321 47 -78.3659 48 -78.0111 49 -77.9150 50 -77.9160 51 -78.2505 52 -78.3400 53 -77.8698 54 -78.1342 55 -78.5091 56 -78.3157 57 -78.3309 58 -77.7755 59 -77.2593 60 -77.8198 61 -78.0920 62 -78.5892 63 -78.6260 64 -78.8083 65 -78.5428 66 -78.5843 67 -78.3953 68 -78.1253 69 -78.8203 70 -78.7245 71 -79.0973 72 -78.5777 73 -78.6647 74 -78.8650 75 -78.2129 76 -78.0886 77 -78.4375 78 -78.2461 79 -78.2683 80 -78.4561 81 -77.6284 82 -78.3542 83 -78.3017 84 -78.3854 85 -77.4321 86 -78.2054 87 -78.3659 88 -78.0111 89 -77.9150 90 -78.2249 91 -78.2505 92 -78.3400 93 -78.1990 94 -78.1342 95 -78.5091 96 -78.3069 97 -78.3157 98 -78.3309 99 -77.7755 100 -78.2170 101 -77.8198 102 -78.0920 103 -77.9429 104 -78.5892 105 -78.8647 106 -78.2941 107 -78.8561 108 -78.6260 109 -78.8083 110 -78.5428 111 -78.7503 112 -78.5843 113 -78.3953 114 -78.1253 115 -79.0281 116 -78.7245 117 -79.0973 118 -79.1618 119 -78.5777 120 -78.6647 121 -78.8650 122 -78.6552 123 -78.2129 124 -78.5966 125 -78.2461 126 -78.3542 127 -78.2054 128 -78.2249 129 -78.1990 130 -78.3069 131 -78.2170 132 -77.9429 133 -78.8647 134 -78.2941 135 -78.8561 136 -78.7503 137 -79.0281 138 -79.1618 139 -78.6552 140 -78.5966 141 -42.5976 142 -42.0839 143 -41.8816 144 -42.2639 145 -41.8837 146 -42.0811 147 -41.2483 148 -41.6761 149 -42.3112 150 -42.3795 151 -41.7834 152 -41.8328 153 -41.7647 154 -42.1490 155 -41.7364 156 -41.2843 157 -42.5976 158 -41.9416 159 -42.3306 160 -42.0839 161 -42.0373 162 -42.3942 163 -41.5800 164 -42.1234 165 -42.8325 166 -42.1448 167 -42.0825 168 -41.7778 169 -41.6779 170 -42.3342 171 -41.8816 172 -42.6451 173 -42.2639 174 -42.3249 175 -41.3934 176 -43.0271 177 -41.8576 178 -40.9638 179 -41.8837 180 -42.0811 181 -41.2483 182 -41.8298 183 -41.6761 184 -42.3112 185 -42.3795 186 -42.3127 187 -41.7834 188 -41.8328 189 -41.7647 190 -42.4236 191 -42.1490 192 -41.7364 193 -41.2843 194 -42.2824 195 -41.9416 196 -42.3306 197 -42.5611 198 -42.0373 199 -42.3942 200 -42.8116 201 -41.5800 202 -42.1234 203 -42.8325 204 -42.1823 205 -42.1448 206 -42.0825 207 -41.7778 208 -41.9499 209 -41.6779 210 -42.1785 211 -42.3342 212 -42.1849 213 -42.6451 214 -42.3249 215 -41.3934 216 -43.0271 217 -41.8576 218 -40.9637 219 -41.8298 220 -42.3127 221 -42.4236 222 -42.2824 223 -42.5611 224 -42.8116 225 -42.1823 226 -41.9499 227 -42.1785 228 -42.1849 229 -39.1786 230 -38.5841 231 -38.7506 232 -38.7205 233 -38.8050 234 -39.1786 235 -38.9635 236 -38.5841 237 -38.7775 238 -38.7506 239 -38.7205 240 -38.8050 241 -38.8197 242 -38.9635 243 -38.7775 244 -38.8197 245 -96.5204 246 -96.4088 247 -97.0123 248 -96.6701 249 -96.7568 250 -96.5204 251 -97.4012 252 -96.4088 253 -97.1636 254 -97.0123 255 -96.6701 256 -96.7568 257 -96.1392 258 -97.4012 259 -97.1636 260 -96.1392 E-fermi : -3.3500 XC(G=0): -4.1968 alpha+bet : -3.4415 Fermi energy: -3.3500146847 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8852 2.00000 2 -31.8852 2.00000 3 -31.6857 2.00000 4 -31.6857 2.00000 5 -31.5496 2.00000 6 -31.5496 2.00000 7 -31.5302 2.00000 8 -31.5302 2.00000 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6.49525 7.35157 18.78919 0.021458 0.000454 0.004569 0.80096 7.90678 19.52513 -0.026846 -0.060097 -0.051463 1.06710 1.41213 17.46516 0.024644 0.040163 -0.005851 4.29438 22.49877 17.73645 0.096136 -0.023924 0.058134 -0.54834 24.40780 15.10105 0.031422 0.006274 -0.044232 7.79705 1.12423 17.39701 0.004033 -0.050024 0.033560 5.56061 5.15011 17.63976 0.008195 0.027021 0.012363 7.47735 13.19408 10.63472 0.033722 0.033066 0.001695 5.90299 12.99635 10.59096 0.030035 0.005712 0.026259 1.62753 11.59623 11.65398 0.007550 0.032407 0.035975 1.27165 11.73235 13.17511 0.020408 -0.023944 0.023389 6.92870 7.09187 11.26852 0.000980 0.011541 -0.024390 0.80109 18.27722 14.06772 0.008187 -0.017350 0.004281 7.14961 0.43919 20.52030 0.028560 -0.000080 0.027750 7.65043 8.37936 11.84118 0.010591 0.017288 0.013092 0.04890 16.96621 13.62093 0.009857 -0.025088 -0.023052 7.63721 1.92905 20.96712 0.016070 -0.004919 -0.007759 2.66113 7.72301 16.61672 0.016374 0.035643 0.048347 5.01422 17.65262 8.79607 0.013015 -0.021481 -0.005201 2.55544 5.40780 19.67019 0.019442 -0.005869 0.011897 1.87662 8.27069 17.88359 -0.054751 0.059498 0.009361 6.42868 17.27820 8.27385 -0.016112 0.028976 -0.009219 1.42948 5.26259 20.70764 -0.028729 0.001118 -0.011540 8.53191 0.46112 10.63472 0.033722 0.033066 0.001695 7.51626 10.73981 13.29551 0.001690 0.012796 0.042005 -0.99285 15.11836 11.21748 -0.013725 0.002141 0.026046 6.95755 0.26340 10.59096 0.030035 0.005712 0.026259 6.01531 10.95392 13.56618 -0.000317 -0.032132 0.020651 -0.14032 14.44278 12.40004 -0.014932 -0.008101 0.080771 0.99557 8.56339 11.78098 0.038564 -0.038347 0.006742 6.72177 17.02765 13.83006 0.001814 -0.007013 0.002758 0.62513 1.07636 21.15322 -0.007670 -0.008927 0.054715 1.15706 8.38488 13.33033 -0.011341 -0.021660 0.013670 6.29812 16.96469 12.31497 0.003346 -0.010062 -0.001442 0.91749 2.52392 20.63959 0.028264 0.009690 -0.023406 2.11080 8.23096 8.93301 0.007027 -0.014046 0.007576 2.59424 7.16974 7.86801 0.011492 0.000503 -0.009857 0.57297 24.32919 11.65398 0.007550 0.032407 0.035975 5.72097 14.31025 13.75724 0.028232 0.011267 0.006289 0.21709 24.46530 13.17511 0.020408 -0.023944 0.023389 6.32952 12.86151 13.70269 -0.025737 -0.038915 0.027113 5.06933 19.23174 18.41424 0.005753 0.076665 -0.024200 -0.05753 21.41683 20.06958 0.035607 0.073583 0.000338 4.94648 20.83687 18.39009 -0.025644 0.065518 0.039174 0.29741 19.82318 19.89862 0.014933 -0.036155 0.016334 5.87414 19.82482 11.26852 0.000980 0.011541 -0.024390 1.85565 5.54427 14.06772 0.008187 -0.017350 0.004281 6.09505 13.17214 20.52030 0.028560 -0.000080 0.027750 0.61878 14.91601 17.71332 -0.002980 -0.031082 0.003962 6.59587 21.11231 11.84118 0.010591 0.017288 0.013092 1.10346 4.23325 13.62093 0.009857 -0.025088 -0.023052 6.58265 14.66201 20.96712 0.016070 -0.004919 -0.007759 -0.22110 14.28451 16.51311 0.035506 0.018119 0.029695 1.60657 20.45596 16.61672 0.016374 0.035643 0.048347 6.06878 4.91967 8.79607 0.013015 -0.021481 -0.005201 1.50088 18.14075 19.67019 0.019442 -0.005869 0.011897 4.40018 9.87510 17.50722 -0.207806 -0.128174 -0.051223 0.82206 21.00365 17.88359 -0.054751 0.059498 0.009361 7.48324 4.54524 8.27385 -0.016112 0.028976 -0.009219 0.37492 17.99555 20.70764 -0.028729 0.001118 -0.011540 5.45827 10.38073 18.50389 0.022388 0.039913 0.004589 6.46170 23.47276 13.29551 0.001690 0.012796 0.042005 0.06170 2.38540 11.21748 -0.013725 0.002141 0.026046 -0.39406 11.64749 15.50315 -0.039415 -0.013471 -0.009923 4.96075 23.68687 13.56618 -0.000317 -0.032132 0.020651 0.91424 1.70983 12.40004 -0.014932 -0.008101 0.080771 0.79481 12.61012 15.11416 -0.010768 -0.029788 0.027592 -0.05899 21.29635 11.78098 0.038564 -0.038347 0.006742 7.77633 4.29469 13.83006 0.001814 -0.007013 0.002758 -0.42943 13.80931 21.15322 -0.007670 -0.008927 0.054715 6.62978 14.62749 16.78721 -0.020245 -0.012010 -0.013329 0.10251 21.11783 13.33033 -0.011341 -0.021660 0.013670 7.35268 4.23173 12.31497 0.003346 -0.010062 -0.001442 -0.13707 15.25687 20.63959 0.028264 0.009690 -0.023406 6.28382 13.09623 16.95718 -0.004922 0.017561 0.018620 1.05625 20.96391 8.93301 0.007027 -0.014046 0.007576 5.06608 17.51430 16.91205 -0.010138 -0.008782 -0.008229 1.53968 19.90269 7.86801 0.011492 0.000503 -0.009857 3.61263 18.02211 17.24880 0.017482 0.015157 0.021955 6.77553 1.57730 13.75724 0.028232 0.011267 0.006289 7.38408 0.12855 13.70269 -0.025737 -0.038915 0.027113 6.12389 6.49879 18.41424 0.005753 0.076665 -0.024200 0.99703 8.68387 20.06958 0.035607 0.073583 0.000338 6.00104 8.10392 18.39009 -0.025644 0.065518 0.039174 1.35197 7.09022 19.89862 0.014933 -0.036155 0.016334 1.67334 2.18306 17.71332 -0.002980 -0.031082 0.003962 0.83346 1.55155 16.51311 0.035506 0.018119 0.029695 3.34562 22.60805 17.50722 -0.207806 -0.128174 -0.051223 4.40372 23.11369 18.50389 0.022388 0.039913 0.004589 -1.44862 24.38045 15.50315 -0.039415 -0.013471 -0.009923 -0.25975 25.34307 15.11416 -0.010768 -0.029788 0.027592 7.68434 1.89454 16.78721 -0.020245 -0.012010 -0.013329 7.33838 0.36328 16.95718 -0.004922 0.017561 0.018620 6.12064 4.78135 16.91205 -0.010138 -0.008782 -0.008229 4.66719 5.28916 17.24880 0.017482 0.015157 0.021955 8.84557 7.90496 9.18755 -0.014305 0.016746 -0.000791 4.75402 9.93864 10.32596 -0.017741 -0.006850 -0.032111 5.84260 6.63069 14.16929 -0.009214 0.023539 -0.026966 1.87515 19.05107 11.15957 0.006929 -0.010459 0.012429 5.78436 2.57049 18.93335 0.024106 -0.006381 -0.006498 7.79101 20.63791 9.18755 -0.014305 0.016746 -0.000791 -0.76407 17.42389 16.68434 -0.010129 -0.009015 -0.002785 3.69946 22.67160 10.32596 -0.017741 -0.006850 -0.032111 2.83694 15.66763 15.38569 -0.018775 -0.012811 -0.002802 4.78804 19.36365 14.16929 -0.009214 0.023539 -0.026966 2.92971 6.31812 11.15957 0.006929 -0.010459 0.012429 4.72981 15.30345 18.93335 0.024106 -0.006381 -0.006498 1.88280 12.68898 19.01295 -0.009267 -0.016175 -0.024193 0.29049 4.69093 16.68434 -0.010129 -0.009015 -0.002785 3.89150 2.93468 15.38569 -0.018775 -0.012811 -0.002802 0.82824 25.42194 19.01295 -0.009267 -0.016175 -0.024193 1.64334 9.74630 10.32018 -0.005442 0.003069 0.003341 7.75349 10.29338 11.20861 -0.025877 -0.002780 -0.005060 3.09455 5.98894 15.64987 -0.019613 0.018315 0.025154 4.65209 19.66277 9.61704 -0.000231 0.004243 0.008627 2.84645 3.56804 18.35992 0.029396 -0.032383 0.025520 0.58878 22.47926 10.32018 -0.005442 0.003069 0.003341 5.99615 16.20489 15.54949 -0.016564 -0.016168 -0.007859 6.69894 23.02633 11.20861 -0.025877 -0.002780 -0.005060 -0.12116 14.97190 14.50186 -0.007527 -0.012241 -0.003608 2.03999 18.72189 15.64987 -0.019613 0.018315 0.025154 5.70665 6.92982 9.61704 -0.000231 0.004243 0.008627 1.79189 16.30100 18.35992 0.029396 -0.032383 0.025520 4.62019 12.03545 20.08295 0.009277 -0.104595 -0.084538 7.05071 3.47193 15.54949 -0.016564 -0.016168 -0.007859 0.93340 2.23894 14.50186 -0.007527 -0.012241 -0.003608 3.56563 24.76841 20.08295 0.009277 -0.104595 -0.084538 ----------------------------------------------------------------------------------- total drift: 0.006332 0.009996 0.005874 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0667764959 eV energy without entropy= -1372.0667764959 energy(sigma->0) = -1372.06677650 d Force = 0.5740908E-02[ 0.606E-03, 0.109E-01] d Energy = 0.5734749E-02 0.616E-05 d Force =-0.2207046E+02[-0.220E+02,-0.221E+02] d Ewald =-0.2207029E+02-0.174E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7631036E-02 (-0.1884568E+00) number of electron 1120.0000015 magnetization augmentation part 70.0624022 magnetization free energy = -0.135136506154E+04 energy without entropy= -0.135136506154E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4125018E-02 (-0.4343685E-02) number of electron 1120.0000015 magnetization augmentation part 70.0625921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0708 1.0708 free energy = -0.135136918656E+04 energy without entropy= -0.135136918656E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1304223E-03 (-0.1184069E-03) number of electron 1120.0000015 magnetization augmentation part 70.0625164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 1.0369 1.8357 free energy = -0.135136905613E+04 energy without entropy= -0.135136905613E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1728603E-04 (-0.5692514E-04) number of electron 1120.0000015 magnetization augmentation part 70.0621389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4087 2.2119 1.0071 1.0071 free energy = -0.135136907342E+04 energy without entropy= -0.135136907342E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.6536764E-05 (-0.1080393E-04) number of electron 1120.0000015 magnetization augmentation part 70.0622890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3640 2.4651 1.0911 1.0911 0.8086 free energy = -0.135136907996E+04 energy without entropy= -0.135136907996E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.8069503E-05 (-0.1859281E-05) number of electron 1120.0000015 magnetization augmentation part 70.0622890 magnetization free energy = -0.135136908803E+04 energy without entropy= -0.135136908803E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3141 2 -42.7261 3 -43.3141 4 -42.7622 5 -42.8932 6 -42.8844 7 -42.7656 8 -42.7261 9 -42.5972 10 -42.7622 11 -42.8932 12 -42.9638 13 -42.8844 14 -42.7656 15 -42.5972 16 -42.9638 17 -98.0723 18 -98.7676 19 -98.7285 20 -98.1013 21 -98.0723 22 -98.5011 23 -98.7649 24 -98.7676 25 -98.7285 26 -98.1013 27 -98.7042 28 -98.5011 29 -98.7649 30 -98.6058 31 -98.7042 32 -98.6058 33 -77.6742 34 -77.9243 35 -77.8791 36 -77.2269 37 -78.8318 38 -77.6742 39 -78.0858 40 -78.4420 41 -78.2720 42 -78.4547 43 -77.6324 44 -78.2960 45 -78.3832 46 -77.4301 47 -78.3638 48 -78.0180 49 -77.9240 50 -77.9243 51 -78.2477 52 -78.3446 53 -77.8791 54 -78.1321 55 -78.5115 56 -78.3085 57 -78.3266 58 -77.7823 59 -77.2269 60 -77.8149 61 -78.0766 62 -78.5856 63 -78.6212 64 -78.8050 65 -78.5549 66 -78.5941 67 -78.3929 68 -78.1207 69 -78.8318 70 -78.7248 71 -79.0963 72 -78.5775 73 -78.6650 74 -78.8664 75 -78.2117 76 -78.0858 77 -78.4420 78 -78.2467 79 -78.2720 80 -78.4547 81 -77.6324 82 -78.3546 83 -78.2960 84 -78.3832 85 -77.4301 86 -78.2050 87 -78.3638 88 -78.0180 89 -77.9240 90 -78.2230 91 -78.2477 92 -78.3446 93 -78.2051 94 -78.1321 95 -78.5115 96 -78.3105 97 -78.3085 98 -78.3266 99 -77.7823 100 -78.2088 101 -77.8149 102 -78.0766 103 -77.9422 104 -78.5856 105 -78.8688 106 -78.2899 107 -78.8576 108 -78.6212 109 -78.8050 110 -78.5549 111 -78.7551 112 -78.5941 113 -78.3929 114 -78.1207 115 -79.0172 116 -78.7248 117 -79.0963 118 -79.1620 119 -78.5775 120 -78.6650 121 -78.8664 122 -78.6509 123 -78.2117 124 -78.5945 125 -78.2467 126 -78.3546 127 -78.2050 128 -78.2230 129 -78.2051 130 -78.3105 131 -78.2088 132 -77.9422 133 -78.8688 134 -78.2899 135 -78.8576 136 -78.7551 137 -79.0172 138 -79.1620 139 -78.6509 140 -78.5945 141 -42.6110 142 -42.0977 143 -41.8764 144 -42.2577 145 -41.8753 146 -42.0780 147 -41.2672 148 -41.6718 149 -42.3046 150 -42.3893 151 -41.7939 152 -41.8323 153 -41.7540 154 -42.1578 155 -41.7281 156 -41.2670 157 -42.6110 158 -41.9449 159 -42.3259 160 -42.0977 161 -42.0402 162 -42.3850 163 -41.5833 164 -42.1249 165 -42.8353 166 -42.1454 167 -42.0838 168 -41.7786 169 -41.6774 170 -42.3310 171 -41.8764 172 -42.6483 173 -42.2577 174 -42.3323 175 -41.3948 176 -43.0253 177 -41.8472 178 -40.9634 179 -41.8753 180 -42.0780 181 -41.2672 182 -41.8400 183 -41.6718 184 -42.3046 185 -42.3893 186 -42.3193 187 -41.7939 188 -41.8323 189 -41.7540 190 -42.3874 191 -42.1578 192 -41.7280 193 -41.2670 194 -42.2297 195 -41.9449 196 -42.3259 197 -42.5614 198 -42.0402 199 -42.3850 200 -42.8169 201 -41.5833 202 -42.1249 203 -42.8353 204 -42.1756 205 -42.1454 206 -42.0838 207 -41.7786 208 -41.9460 209 -41.6774 210 -42.1778 211 -42.3310 212 -42.1868 213 -42.6483 214 -42.3323 215 -41.3948 216 -43.0253 217 -41.8472 218 -40.9634 219 -41.8400 220 -42.3193 221 -42.3874 222 -42.2297 223 -42.5614 224 -42.8169 225 -42.1756 226 -41.9460 227 -42.1778 228 -42.1868 229 -39.1770 230 -38.5808 231 -38.7464 232 -38.7186 233 -38.8066 234 -39.1770 235 -38.9653 236 -38.5808 237 -38.7771 238 -38.7464 239 -38.7186 240 -38.8066 241 -38.8206 242 -38.9653 243 -38.7771 244 -38.8206 245 -96.5163 246 -96.4085 247 -97.0101 248 -96.6683 249 -96.7568 250 -96.5163 251 -97.4000 252 -96.4085 253 -97.1645 254 -97.0101 255 -96.6683 256 -96.7568 257 -96.1467 258 -97.4000 259 -97.1645 260 -96.1467 E-fermi : -3.3486 XC(G=0): -4.1983 alpha+bet : -3.4415 Fermi energy: -3.3485671564 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8836 2.00000 2 -31.8836 2.00000 3 -31.6875 2.00000 4 -31.6875 2.00000 5 -31.5506 2.00000 6 -31.5506 2.00000 7 -31.5318 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0.023691 0.013665 6.74359 0.73483 13.26409 -0.002573 -0.042330 -0.007406 6.49664 7.35423 18.78832 0.021775 0.004811 0.005916 0.80203 7.90568 19.52544 -0.024628 -0.048117 -0.049146 1.06776 1.41180 17.46483 0.012634 0.026129 -0.006319 4.29266 22.49764 17.73393 -0.042484 0.072529 0.127664 -0.54792 24.40794 15.10142 0.036534 -0.008980 -0.046848 7.79691 1.12397 17.39639 0.013935 -0.043432 0.041060 5.56076 5.15097 17.64042 0.017423 0.024617 0.008656 7.47547 13.19300 10.63450 0.056309 0.032636 0.003714 5.90298 12.99681 10.59164 0.014593 0.000801 0.024151 1.62722 11.59641 11.65415 0.006835 0.032054 0.044225 1.27173 11.73248 13.17637 0.024688 -0.021071 0.011007 6.92891 7.09226 11.26869 0.011267 0.021231 -0.012992 0.80144 18.27786 14.06733 0.005115 -0.026291 0.003094 7.15111 0.43940 20.52174 0.026977 -0.008673 0.020571 7.65063 8.38049 11.84216 0.009091 0.012042 0.009536 0.04916 16.96570 13.61964 0.017270 -0.009741 -0.021072 7.63771 1.92890 20.96742 0.018183 0.003976 -0.006884 2.66268 7.72445 16.61908 0.020232 0.021402 0.035185 5.01355 17.65233 8.79695 0.007899 -0.014778 -0.002798 2.55550 5.40628 19.67016 0.010302 0.007819 0.032130 1.87711 8.27257 17.88403 -0.058150 0.058021 0.019845 6.42796 17.27836 8.27366 -0.044338 0.015540 -0.002793 1.42818 5.26132 20.70734 0.003114 0.028834 -0.022275 8.53002 0.46005 10.63450 0.056309 0.032636 0.003714 7.51639 10.74125 13.29539 0.013059 0.007478 0.040516 -0.99459 15.11694 11.21829 0.007118 -0.005256 0.022018 6.95754 0.26386 10.59164 0.014593 0.000801 0.024151 6.01654 10.95367 13.56655 -0.011844 -0.032257 0.020737 -0.14195 14.44254 12.40122 -0.008869 -0.007712 0.056595 0.99680 8.56324 11.78099 0.038881 -0.027952 -0.004818 6.72200 17.02800 13.83018 -0.000624 -0.008742 0.005729 0.62559 1.07498 21.15390 -0.007391 0.004189 0.055093 1.15578 8.38480 13.33043 -0.010837 -0.021690 0.012544 6.29777 16.96487 12.31520 0.003294 -0.009364 -0.000369 0.91816 2.52424 20.63915 0.022855 0.001029 -0.011758 2.11088 8.23087 8.93287 0.006297 -0.010629 0.007845 2.59293 7.16986 7.86695 0.006152 0.001854 -0.002945 0.57266 24.32937 11.65415 0.006835 0.032054 0.044225 5.72131 14.31069 13.75644 0.027575 0.010747 0.007190 0.21717 24.46543 13.17637 0.024688 -0.021071 0.011007 6.32876 12.86154 13.70302 -0.015511 -0.048280 0.035328 5.06964 19.23548 18.41296 0.003710 0.068019 -0.024428 -0.05627 21.41601 20.06981 0.033183 0.063479 -0.005078 4.94800 20.84078 18.39093 -0.020701 0.065718 0.041568 0.29866 19.82207 19.89860 0.018038 -0.037724 0.020803 5.87435 19.82521 11.26869 0.011267 0.021231 -0.012992 1.85600 5.54491 14.06733 0.005115 -0.026291 0.003094 6.09655 13.17236 20.52174 0.026977 -0.008673 0.020571 0.61925 14.91498 17.71306 0.010721 -0.015803 0.010516 6.59607 21.11345 11.84216 0.009091 0.012042 0.009536 1.10372 4.23275 13.61964 0.017270 -0.009741 -0.021072 6.58315 14.66186 20.96742 0.018183 0.003976 -0.006884 -0.22048 14.28497 16.51312 0.031253 0.016555 0.021940 1.60812 20.45741 16.61908 0.020232 0.021402 0.035185 6.06811 4.91938 8.79695 0.007899 -0.014778 -0.002798 1.50094 18.13924 19.67016 0.010302 0.007819 0.032130 4.39598 9.86309 17.49826 -0.092180 -0.160113 -0.041410 0.82255 21.00553 17.88403 -0.058150 0.058021 0.019845 7.48251 4.54541 8.27366 -0.044338 0.015540 -0.002793 0.37362 17.99428 20.70734 0.003114 0.028834 -0.022275 5.43760 10.38949 18.49989 0.047363 -0.025619 -0.059780 6.46183 23.47421 13.29539 0.013059 0.007478 0.040516 0.05997 2.38398 11.21829 0.007118 -0.005256 0.022018 -0.39307 11.64760 15.50453 -0.045480 -0.011483 -0.008134 4.96198 23.68662 13.56655 -0.011844 -0.032257 0.020737 0.91261 1.70959 12.40122 -0.008869 -0.007712 0.056595 0.79697 12.60932 15.11667 -0.009899 -0.016166 0.026815 -0.05776 21.29619 11.78099 0.038881 -0.027952 -0.004818 7.77656 4.29505 13.83018 -0.000624 -0.008742 0.005729 -0.42897 13.80793 21.15390 -0.007391 0.004189 0.055093 6.63011 14.62821 16.78720 -0.023485 -0.029925 -0.009982 0.10122 21.11776 13.33043 -0.010837 -0.021690 0.012544 7.35233 4.23191 12.31520 0.003294 -0.009364 -0.000369 -0.13640 15.25719 20.63915 0.022855 0.001029 -0.011758 6.28421 13.09523 16.95693 -0.003195 0.031805 0.016383 1.05632 20.96382 8.93287 0.006297 -0.010629 0.007845 5.06495 17.51461 16.91213 -0.000389 -0.009519 -0.006597 1.53837 19.90282 7.86695 0.006152 0.001854 -0.002945 3.61358 18.02345 17.24868 -0.001116 0.018955 0.022175 6.77587 1.57774 13.75644 0.027575 0.010747 0.007190 7.38332 0.12859 13.70302 -0.015511 -0.048280 0.035328 6.12420 6.50252 18.41296 0.003710 0.068019 -0.024428 0.99829 8.68306 20.06981 0.033183 0.063479 -0.005078 6.00256 8.10783 18.39093 -0.020701 0.065718 0.041568 1.35322 7.08912 19.89860 0.018038 -0.037724 0.020803 1.67381 2.18202 17.71306 0.010721 -0.015803 0.010516 0.83408 1.55201 16.51312 0.031253 0.016555 0.021940 3.34142 22.59605 17.49826 -0.092180 -0.160113 -0.041410 4.38305 23.12244 18.49989 0.047363 -0.025619 -0.059780 -1.44763 24.38056 15.50453 -0.045480 -0.011483 -0.008134 -0.25759 25.34227 15.11667 -0.009899 -0.016166 0.026815 7.68467 1.89526 16.78720 -0.023485 -0.029925 -0.009982 7.33877 0.36227 16.95693 -0.003195 0.031805 0.016383 6.11951 4.78166 16.91213 -0.000389 -0.009519 -0.006597 4.66813 5.29050 17.24868 -0.001116 0.018955 0.022175 8.84451 7.90557 9.18775 -0.010496 0.015847 -0.000203 4.75336 9.93857 10.32416 -0.018187 -0.004709 -0.031873 5.84304 6.63136 14.16868 -0.010082 0.021803 -0.025296 1.87470 19.05097 11.16032 0.008450 -0.010556 0.011965 5.78558 2.57057 18.93336 0.022782 -0.006068 -0.008558 7.78995 20.63852 9.18775 -0.010496 0.015847 -0.000203 -0.76400 17.42345 16.68447 -0.009287 -0.007364 -0.005501 3.69880 22.67152 10.32416 -0.018187 -0.004709 -0.031873 2.83641 15.66679 15.38622 -0.017707 -0.008380 -0.004438 4.78849 19.36431 14.16868 -0.010082 0.021803 -0.025296 2.92926 6.31802 11.16032 0.008450 -0.010556 0.011965 4.73103 15.30352 18.93336 0.022782 -0.006068 -0.008558 1.88280 12.68809 19.01187 -0.006942 -0.015263 -0.020664 0.29056 4.69050 16.68447 -0.009287 -0.007364 -0.005501 3.89097 2.93383 15.38622 -0.017707 -0.008380 -0.004438 0.82824 25.42104 19.01187 -0.006942 -0.015263 -0.020664 1.64330 9.74722 10.32018 -0.005820 -0.000012 0.003096 7.75337 10.29328 11.20789 -0.028802 0.002940 -0.003433 3.09368 5.98985 15.65107 -0.018128 0.016843 0.025575 4.65191 19.66322 9.61763 0.000483 0.003481 0.008772 2.84832 3.56588 18.36054 0.024851 -0.029745 0.027298 0.58875 22.48018 10.32018 -0.005820 -0.000012 0.003096 5.99578 16.20464 15.54956 -0.016071 -0.015535 -0.007225 6.69881 23.02623 11.20789 -0.028802 0.002940 -0.003433 -0.12076 14.97240 14.50079 -0.008925 -0.012206 -0.001183 2.03912 18.72280 15.65107 -0.018128 0.016843 0.025575 5.70646 6.93027 9.61763 0.000483 0.003481 0.008772 1.79376 16.29884 18.36054 0.024851 -0.029745 0.027298 4.62148 12.03110 20.08106 0.010717 -0.105697 -0.089469 7.05034 3.47169 15.54956 -0.016071 -0.015535 -0.007225 0.93379 2.23944 14.50079 -0.008925 -0.012206 -0.001183 3.56692 24.76406 20.08106 0.010717 -0.105697 -0.089469 ----------------------------------------------------------------------------------- total drift: 0.002396 0.016881 0.008903 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0786504458 eV energy without entropy= -1372.0786504458 energy(sigma->0) = -1372.07865045 d Force = 0.1178886E-01[ 0.865E-02, 0.149E-01] d Energy = 0.1187395E-01-0.851E-04 d Force =-0.1773636E+02[-0.177E+02,-0.178E+02] d Ewald =-0.1773615E+02-0.208E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011874 1 .order -0.011789 -0.014928 -0.008649 (g-gl).g = 0.710E-01 g.g = 0.644E-01 gl.gl = 0.561E-01 g(Force) = 0.644E-01 g(Stress)= 0.000E+00 ortho = 0.176E-02 gamma = 1.26677 trial = 0.22390 opt step = 0.48606 (harmonic = 0.53233) maximal distance =0.01900644 next E = -1372.083850 (d E = -0.01707) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1534241E-03 (-0.2583373E+00) number of electron 1120.0000019 magnetization augmentation part 70.0582553 magnetization free energy = -0.135136892653E+04 energy without entropy= -0.135136892653E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5678419E-02 (-0.6017011E-02) number of electron 1120.0000019 magnetization augmentation part 70.0585308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0677 1.0677 free energy = -0.135137460495E+04 energy without entropy= -0.135137460495E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2170557E-03 (-0.1683622E-03) number of electron 1120.0000019 magnetization augmentation part 70.0584625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 1.0332 1.8126 free energy = -0.135137438790E+04 energy without entropy= -0.135137438790E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4173198E-05 (-0.7805161E-04) number of electron 1120.0000019 magnetization augmentation part 70.0580029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 2.2035 1.0035 1.0035 free energy = -0.135137438372E+04 energy without entropy= -0.135137438372E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.1459834E-05 (-0.1488606E-04) number of electron 1120.0000019 magnetization augmentation part 70.0582205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3603 2.4579 1.0868 1.0868 0.8095 free energy = -0.135137438518E+04 energy without entropy= -0.135137438518E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.8452669E-05 (-0.2746112E-05) number of electron 1120.0000019 magnetization augmentation part 70.0582205 magnetization free energy = -0.135137439364E+04 energy without entropy= -0.135137439364E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3165 2 -42.7233 3 -43.3165 4 -42.7618 5 -42.8985 6 -42.8842 7 -42.7654 8 -42.7233 9 -42.5994 10 -42.7618 11 -42.8985 12 -42.9606 13 -42.8842 14 -42.7654 15 -42.5994 16 -42.9606 17 -98.0725 18 -98.7649 19 -98.7300 20 -98.1056 21 -98.0725 22 -98.4980 23 -98.7648 24 -98.7649 25 -98.7300 26 -98.1056 27 -98.7016 28 -98.4980 29 -98.7648 30 -98.6094 31 -98.7016 32 -98.6094 33 -77.6914 34 -77.9353 35 -77.8906 36 -77.1883 37 -78.8461 38 -77.6914 39 -78.0829 40 -78.4488 41 -78.2775 42 -78.4547 43 -77.6366 44 -78.2897 45 -78.3822 46 -77.4263 47 -78.3620 48 -78.0275 49 -77.9343 50 -77.9353 51 -78.2450 52 -78.3514 53 -77.8906 54 -78.1303 55 -78.5149 56 -78.3002 57 -78.3226 58 -77.7898 59 -77.1883 60 -77.8093 61 -78.0594 62 -78.5829 63 -78.6156 64 -78.8011 65 -78.5675 66 -78.6068 67 -78.3925 68 -78.1156 69 -78.8461 70 -78.7257 71 -79.0964 72 -78.5773 73 -78.6656 74 -78.8668 75 -78.2103 76 -78.0829 77 -78.4488 78 -78.2480 79 -78.2775 80 -78.4547 81 -77.6366 82 -78.3556 83 -78.2897 84 -78.3822 85 -77.4263 86 -78.2058 87 -78.3620 88 -78.0275 89 -77.9343 90 -78.2218 91 -78.2450 92 -78.3514 93 -78.2127 94 -78.1303 95 -78.5149 96 -78.3156 97 -78.3002 98 -78.3226 99 -77.7898 100 -78.1995 101 -77.8093 102 -78.0594 103 -77.9413 104 -78.5829 105 -78.8743 106 -78.2852 107 -78.8600 108 -78.6156 109 -78.8011 110 -78.5675 111 -78.7607 112 -78.6068 113 -78.3925 114 -78.1156 115 -79.0026 116 -78.7257 117 -79.0964 118 -79.1635 119 -78.5773 120 -78.6656 121 -78.8668 122 -78.6454 123 -78.2103 124 -78.5919 125 -78.2480 126 -78.3556 127 -78.2058 128 -78.2218 129 -78.2127 130 -78.3156 131 -78.1995 132 -77.9413 133 -78.8743 134 -78.2852 135 -78.8600 136 -78.7607 137 -79.0026 138 -79.1635 139 -78.6454 140 -78.5919 141 -42.6277 142 -42.1147 143 -41.8719 144 -42.2520 145 -41.8655 146 -42.0740 147 -41.2876 148 -41.6665 149 -42.2967 150 -42.3990 151 -41.8070 152 -41.8345 153 -41.7416 154 -42.1694 155 -41.7213 156 -41.2468 157 -42.6277 158 -41.9491 159 -42.3221 160 -42.1147 161 -42.0443 162 -42.3754 163 -41.5867 164 -42.1265 165 -42.8369 166 -42.1460 167 -42.0858 168 -41.7785 169 -41.6768 170 -42.3272 171 -41.8719 172 -42.6528 173 -42.2520 174 -42.3422 175 -41.3970 176 -43.0243 177 -41.8352 178 -40.9639 179 -41.8655 180 -42.0740 181 -41.2876 182 -41.8517 183 -41.6665 184 -42.2967 185 -42.3990 186 -42.3271 187 -41.8070 188 -41.8345 189 -41.7416 190 -42.3421 191 -42.1694 192 -41.7213 193 -41.2468 194 -42.1619 195 -41.9491 196 -42.3221 197 -42.5632 198 -42.0443 199 -42.3754 200 -42.8245 201 -41.5867 202 -42.1265 203 -42.8369 204 -42.1671 205 -42.1460 206 -42.0858 207 -41.7785 208 -41.9413 209 -41.6768 210 -42.1766 211 -42.3272 212 -42.1886 213 -42.6528 214 -42.3422 215 -41.3970 216 -43.0243 217 -41.8352 218 -40.9639 219 -41.8517 220 -42.3271 221 -42.3421 222 -42.1619 223 -42.5632 224 -42.8245 225 -42.1671 226 -41.9413 227 -42.1766 228 -42.1886 229 -39.1756 230 -38.5760 231 -38.7411 232 -38.7163 233 -38.8072 234 -39.1756 235 -38.9675 236 -38.5760 237 -38.7768 238 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0.005144 7.47326 13.19174 10.63424 0.082838 0.031939 0.006290 5.90296 12.99735 10.59243 -0.003315 -0.005027 0.021504 1.62685 11.59662 11.65435 0.006037 0.031234 0.053729 1.27181 11.73263 13.17785 0.029878 -0.017813 -0.003962 6.92916 7.09271 11.26888 0.023390 0.032631 0.000515 0.80185 18.27861 14.06688 0.001423 -0.036689 0.001611 7.15287 0.43965 20.52342 0.025805 -0.018246 0.012541 7.65086 8.38183 11.84330 0.007293 0.006107 0.005364 0.04947 16.96510 13.61812 0.026011 0.008426 -0.018774 7.63830 1.92872 20.96777 0.020717 0.014332 -0.005898 2.66449 7.72615 16.62184 0.024995 0.004287 0.019698 5.01277 17.65200 8.79798 0.001883 -0.006483 0.000136 2.55557 5.40451 19.67011 -0.000277 0.023948 0.056004 1.87768 8.27477 17.88454 -0.062104 0.056221 0.031950 6.42711 17.27855 8.27345 -0.077186 -0.000058 0.004846 1.42665 5.25984 20.70700 0.040537 0.060880 -0.034405 8.52782 0.45879 10.63424 0.082838 0.031939 0.006290 7.51655 10.74294 13.29526 0.026330 0.001011 0.038736 -0.99661 15.11527 11.21923 0.031738 -0.014097 0.017514 6.95752 0.26440 10.59243 -0.003315 -0.005027 0.021504 6.01799 10.95338 13.56699 -0.025439 -0.032352 0.020929 -0.14386 14.44227 12.40259 -0.001748 -0.007153 0.028636 0.99824 8.56305 11.78100 0.039656 -0.015475 -0.018755 6.72228 17.02842 13.83033 -0.003543 -0.010793 0.009469 0.62612 1.07337 21.15470 -0.007272 0.019305 0.055751 1.15427 8.38471 13.33054 -0.010374 -0.022052 0.010923 6.29736 16.96508 12.31546 0.003273 -0.008439 0.001204 0.91894 2.52461 20.63864 0.016552 -0.009318 0.001865 2.11098 8.23076 8.93272 0.005486 -0.006582 0.008165 2.59139 7.17001 7.86571 0.000024 0.003744 0.005046 0.57229 24.32958 11.65435 0.006037 0.031234 0.053729 5.72171 14.31120 13.75550 0.027171 0.010365 0.008576 0.21726 24.46559 13.17785 0.029878 -0.017813 -0.003962 6.32787 12.86158 13.70340 -0.003638 -0.059273 0.044905 5.07002 19.23985 18.41147 0.001511 0.058217 -0.024889 -0.05479 21.41505 20.07009 0.030510 0.051986 -0.011043 4.94978 20.84536 18.39191 -0.015127 0.065554 0.044587 0.30013 19.82078 19.89858 0.021802 -0.040097 0.026445 5.87460 19.82567 11.26888 0.023390 0.032631 0.000515 1.85641 5.54565 14.06688 0.001423 -0.036689 0.001611 6.09831 13.17260 20.52342 0.025805 -0.018246 0.012541 0.61980 14.91377 17.71276 0.027176 0.002259 0.018321 6.59630 21.11478 11.84330 0.007293 0.006107 0.005364 1.10403 4.23215 13.61812 0.026011 0.008426 -0.018774 6.58374 14.66168 20.96777 0.020717 0.014332 -0.005898 -0.21976 14.28551 16.51312 0.026267 0.014699 0.013104 1.60993 20.45910 16.62184 0.024995 0.004287 0.019698 6.06733 4.91904 8.79798 0.001883 -0.006483 0.000136 1.50101 18.13746 19.67011 -0.000277 0.023948 0.056004 4.39105 9.84904 17.48778 0.047871 -0.194224 -0.026211 0.82312 21.00772 17.88454 -0.062104 0.056221 0.031950 7.48167 4.54559 8.27345 -0.077186 -0.000058 0.004846 0.37210 17.99279 20.70700 0.040537 0.060880 -0.034405 5.41340 10.39974 18.49521 0.079561 -0.113984 -0.145576 6.46199 23.47590 13.29526 0.026330 0.001011 0.038736 0.05794 2.38231 11.21923 0.031738 -0.014097 0.017514 -0.39191 11.64773 15.50615 -0.052648 -0.009139 -0.006063 4.96343 23.68633 13.56699 -0.025439 -0.032352 0.020929 0.91069 1.70931 12.40259 -0.001748 -0.007153 0.028636 0.79950 12.60839 15.11960 -0.009217 -0.001035 0.025913 -0.05632 21.29601 11.78100 0.039656 -0.015475 -0.018755 7.77684 4.29547 13.83033 -0.003543 -0.010793 0.009469 -0.42844 13.80632 21.15470 -0.007272 0.019305 0.055751 6.63049 14.62906 16.78720 -0.027254 -0.050725 -0.006041 0.09971 21.11767 13.33054 -0.010374 -0.022052 0.010923 7.35192 4.23212 12.31546 0.003273 -0.008439 0.001204 -0.13562 15.25757 20.63864 0.016552 -0.009318 0.001865 6.28466 13.09406 16.95662 -0.000886 0.049012 0.014081 1.05642 20.96372 8.93272 0.005486 -0.006582 0.008165 5.06363 17.51498 16.91222 0.010779 -0.010506 -0.004574 1.53683 19.90296 7.86571 0.000024 0.003744 0.005046 3.61468 18.02502 17.24853 -0.022906 0.023103 0.022441 6.77626 1.57825 13.75550 0.027171 0.010365 0.008576 7.38243 0.12863 13.70340 -0.003638 -0.059273 0.044905 6.12457 6.50689 18.41147 0.001511 0.058217 -0.024889 0.99977 8.68210 20.07009 0.030510 0.051986 -0.011043 6.00434 8.11240 18.39191 -0.015127 0.065554 0.044587 1.35469 7.08783 19.89858 0.021802 -0.040097 0.026445 1.67436 2.18081 17.71276 0.027176 0.002259 0.018321 0.83480 1.55255 16.51312 0.026267 0.014699 0.013104 3.33650 22.58199 17.48778 0.047871 -0.194224 -0.026211 4.35884 23.13270 18.49521 0.079561 -0.113984 -0.145576 -1.44647 24.38068 15.50615 -0.052648 -0.009139 -0.006063 -0.25506 25.34134 15.11960 -0.009217 -0.001035 0.025913 7.68505 1.89611 16.78720 -0.027254 -0.050725 -0.006041 7.33922 0.36110 16.95662 -0.000886 0.049012 0.014081 6.11819 4.78202 16.91222 0.010779 -0.010506 -0.004574 4.66924 5.29206 17.24853 -0.022906 0.023103 0.022441 8.84327 7.90628 9.18800 -0.008304 0.016744 0.001327 4.75258 9.93848 10.32205 -0.018713 -0.002238 -0.031404 5.84357 6.63213 14.16797 -0.010387 0.021006 -0.024163 1.87417 19.05086 11.16120 0.009810 -0.010530 0.010324 5.78701 2.57065 18.93336 0.021749 -0.005823 -0.010973 7.78871 20.63924 9.18800 -0.008304 0.016744 0.001327 -0.76392 17.42294 16.68461 -0.007863 -0.006896 -0.007760 3.69802 22.67143 10.32205 -0.018713 -0.002238 -0.031404 2.83578 15.66580 15.38683 -0.015797 -0.003617 -0.007362 4.78901 19.36508 14.16797 -0.010387 0.021006 -0.024163 2.92873 6.31790 11.16120 0.009810 -0.010530 0.010324 4.73245 15.30361 18.93336 0.021749 -0.005823 -0.010973 1.88279 12.68704 19.01061 -0.004605 -0.012802 -0.017034 0.29063 4.68999 16.68461 -0.007863 -0.006896 -0.007760 3.89034 2.93284 15.38683 -0.015797 -0.003617 -0.007362 0.82823 25.41999 19.01061 -0.004605 -0.012802 -0.017034 1.64327 9.74831 10.32019 -0.006220 -0.003213 0.002412 7.75322 10.29316 11.20706 -0.031454 0.009430 -0.001631 3.09267 5.99092 15.65247 -0.017572 0.015075 0.026211 4.65169 19.66375 9.61832 0.001713 0.001393 0.008800 2.85051 3.56336 18.36126 0.020176 -0.026475 0.029132 0.58871 22.48126 10.32019 -0.006220 -0.003213 0.002412 5.99535 16.20436 15.54964 -0.015466 -0.014787 -0.006349 6.69866 23.02612 11.20706 -0.031454 0.009430 -0.001631 -0.12030 14.97299 14.49954 -0.009798 -0.013195 0.001246 2.03811 18.72387 15.65247 -0.017572 0.015075 0.026211 5.70625 6.93079 9.61832 0.001713 0.001393 0.008800 1.79595 16.29631 18.36126 0.020176 -0.026475 0.029132 4.62299 12.02601 20.07886 0.015853 -0.108292 -0.096922 7.04991 3.47141 15.54964 -0.015466 -0.014787 -0.006349 0.93426 2.24003 14.49954 -0.009798 -0.013195 0.001246 3.56844 24.75896 20.07886 0.015853 -0.108292 -0.096922 ----------------------------------------------------------------------------------- total drift: -0.006687 0.029945 0.013568 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0842378644 eV energy without entropy= -1372.0842378643 energy(sigma->0) = -1372.08423786 d Force = 0.5553949E-02[ 0.981E-03, 0.101E-01] d Energy = 0.5587419E-02-0.335E-04 d Force =-0.2068973E+02[-0.206E+02,-0.207E+02] d Ewald =-0.2068936E+02-0.373E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8783907E-02 (-0.2536143E+00) number of electron 1120.0000019 magnetization augmentation part 70.0596642 magnetization free energy = -0.135138316909E+04 energy without entropy= -0.135138316909E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5538622E-02 (-0.5914083E-02) number of electron 1120.0000019 magnetization augmentation part 70.0597327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9694 0.9694 free energy = -0.135138870771E+04 energy without entropy= -0.135138870771E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1838609E-03 (-0.1346481E-03) number of electron 1120.0000019 magnetization augmentation part 70.0593587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 1.0442 1.8283 free energy = -0.135138852385E+04 energy without entropy= -0.135138852385E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1298323E-04 (-0.9877450E-04) number of electron 1120.0000019 magnetization augmentation part 70.0591961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 2.1241 0.9457 0.9457 free energy = -0.135138851087E+04 energy without entropy= -0.135138851087E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.2917368E-05 (-0.1542229E-04) number of electron 1120.0000019 magnetization augmentation part 70.0591564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 2.3954 1.0683 1.0683 0.8140 free energy = -0.135138851379E+04 energy without entropy= -0.135138851379E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7396317E-05 (-0.5220683E-05) number of electron 1120.0000019 magnetization augmentation part 70.0591564 magnetization free energy = -0.135138852118E+04 energy without entropy= -0.135138852118E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3129 2 -42.7182 3 -43.3129 4 -42.7622 5 -42.8961 6 -42.8852 7 -42.7579 8 -42.7182 9 -42.5971 10 -42.7622 11 -42.8961 12 -42.9602 13 -42.8852 14 -42.7579 15 -42.5971 16 -42.9602 17 -98.0734 18 -98.7641 19 -98.7272 20 -98.1079 21 -98.0734 22 -98.4973 23 -98.7611 24 -98.7641 25 -98.7272 26 -98.1079 27 -98.7003 28 -98.4973 29 -98.7611 30 -98.6089 31 -98.7003 32 -98.6089 33 -77.6882 34 -77.9193 35 -77.8948 36 -77.2063 37 -78.8454 38 -77.6882 39 -78.0770 40 -78.4470 41 -78.2813 42 -78.4571 43 -77.6349 44 -78.2861 45 -78.3714 46 -77.4234 47 -78.3594 48 -78.0337 49 -77.9498 50 -77.9193 51 -78.2367 52 -78.3523 53 -77.8948 54 -78.1357 55 -78.5084 56 -78.2991 57 -78.3102 58 -77.7863 59 -77.2063 60 -77.8133 61 -78.0526 62 -78.5805 63 -78.6108 64 -78.7983 65 -78.5751 66 -78.6169 67 -78.3969 68 -78.1184 69 -78.8454 70 -78.7251 71 -79.0947 72 -78.5772 73 -78.6632 74 -78.8629 75 -78.2093 76 -78.0770 77 -78.4470 78 -78.2446 79 -78.2813 80 -78.4571 81 -77.6349 82 -78.3567 83 -78.2861 84 -78.3714 85 -77.4234 86 -78.2098 87 -78.3594 88 -78.0337 89 -77.9498 90 -78.2224 91 -78.2367 92 -78.3523 93 -78.2174 94 -78.1357 95 -78.5084 96 -78.3130 97 -78.2991 98 -78.3102 99 -77.7863 100 -78.1893 101 -77.8133 102 -78.0526 103 -77.9395 104 -78.5805 105 -78.8716 106 -78.2842 107 -78.8627 108 -78.6108 109 -78.7983 110 -78.5751 111 -78.7633 112 -78.6169 113 -78.3969 114 -78.1184 115 -78.9922 116 -78.7251 117 -79.0947 118 -79.1638 119 -78.5772 120 -78.6632 121 -78.8629 122 -78.6422 123 -78.2093 124 -78.5882 125 -78.2446 126 -78.3567 127 -78.2098 128 -78.2224 129 -78.2174 130 -78.3130 131 -78.1893 132 -77.9395 133 -78.8716 134 -78.2842 135 -78.8627 136 -78.7633 137 -78.9922 138 -79.1638 139 -78.6421 140 -78.5882 141 -42.6275 142 -42.1120 143 -41.8840 144 -42.2442 145 -41.8609 146 -42.0677 147 -41.3051 148 -41.6596 149 -42.2968 150 -42.4082 151 -41.8100 152 -41.8386 153 -41.7475 154 -42.1767 155 -41.7337 156 -41.2552 157 -42.6275 158 -41.9528 159 -42.3334 160 -42.1120 161 -42.0424 162 -42.3639 163 -41.5850 164 -42.1213 165 -42.8217 166 -42.1491 167 -42.0833 168 -41.7749 169 -41.6774 170 -42.3256 171 -41.8840 172 -42.6430 173 -42.2442 174 -42.3370 175 -41.4034 176 -43.0077 177 -41.8209 178 -40.9609 179 -41.8609 180 -42.0677 181 -41.3051 182 -41.8570 183 -41.6596 184 -42.2968 185 -42.4082 186 -42.3357 187 -41.8100 188 -41.8386 189 -41.7475 190 -42.3342 191 -42.1767 192 -41.7337 193 -41.2552 194 -42.1632 195 -41.9528 196 -42.3334 197 -42.5481 198 -42.0424 199 -42.3639 200 -42.8283 201 -41.5850 202 -42.1213 203 -42.8217 204 -42.1564 205 -42.1491 206 -42.0833 207 -41.7749 208 -41.9425 209 -41.6774 210 -42.1731 211 -42.3256 212 -42.1833 213 -42.6430 214 -42.3370 215 -41.4034 216 -43.0077 217 -41.8209 218 -40.9609 219 -41.8570 220 -42.3357 221 -42.3342 222 -42.1632 223 -42.5481 224 -42.8283 225 -42.1564 226 -41.9425 227 -42.1731 228 -42.1833 229 -39.1740 230 -38.5751 231 -38.7392 232 -38.7139 233 -38.8052 234 -39.1740 235 -38.9688 236 -38.5751 237 -38.7763 238 -38.7392 239 -38.7139 240 -38.8052 241 -38.8185 242 -38.9688 243 -38.7763 244 -38.8185 245 -96.5101 246 -96.4061 247 -97.0083 248 -96.6664 249 -96.7544 250 -96.5101 251 -97.3978 252 -96.4061 253 -97.1657 254 -97.0083 255 -96.6664 256 -96.7544 257 -96.1518 258 -97.3978 259 -97.1657 260 -96.1518 E-fermi : -3.4650 XC(G=0): -4.1965 alpha+bet : -3.4415 Fermi energy: -3.4650028248 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8805 2.00000 2 -31.8805 2.00000 3 -31.6908 2.00000 4 -31.6908 2.00000 5 -31.5487 2.00000 6 -31.5487 2.00000 7 -31.5305 2.00000 8 -31.5305 2.00000 9 -31.5112 2.00000 10 -31.5112 2.00000 11 -31.4668 2.00000 12 -31.4668 2.00000 13 -31.4302 2.00000 14 -31.4302 2.00000 15 -31.2955 2.00000 16 -31.2955 2.00000 17 -27.1848 2.00000 18 -27.1848 2.00000 19 -27.1736 2.00000 20 -27.1736 2.00000 21 -27.0641 2.00000 22 -27.0641 2.00000 23 -27.0485 2.00000 24 -27.0485 2.00000 25 -27.0141 2.00000 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1.12292 17.39570 0.030852 0.000041 0.037893 5.56146 5.15317 17.64193 0.019338 0.025040 -0.009210 7.47245 13.19108 10.63410 0.084970 0.035509 0.002990 5.90291 12.99775 10.59339 -0.017372 -0.006724 0.019992 1.62662 11.59722 11.65524 -0.000967 -0.000009 0.015815 1.27229 11.73253 13.17907 0.037266 -0.009527 -0.023026 6.92969 7.09354 11.26905 0.027170 0.036438 0.004616 0.80223 18.27877 14.06652 -0.010793 -0.048488 -0.010451 7.15474 0.43962 20.52504 0.014925 -0.028403 0.007067 7.65116 8.38306 11.84436 0.006283 -0.004068 0.003002 0.05008 16.96470 13.61656 0.027506 -0.001076 -0.013086 7.63908 1.92876 20.96799 0.014218 0.034145 0.001703 2.66639 7.72767 16.62450 0.019855 0.013021 0.023119 5.01212 17.65162 8.79888 -0.001895 -0.004058 0.000788 2.55563 5.40329 19.67082 0.007522 0.014117 0.047519 1.87735 8.27743 17.88541 -0.061670 0.053705 0.037789 6.42535 17.27871 8.27332 -0.058269 0.006518 -0.001568 1.42587 5.25936 20.70623 0.020947 0.033345 -0.020153 8.52700 0.45812 10.63410 0.084970 0.035509 0.002990 7.51704 10.74442 13.29566 0.035517 -0.004340 0.034545 -0.99795 15.11364 11.22028 0.012696 0.008493 0.010888 6.95747 0.26480 10.59339 -0.017372 -0.006724 0.019992 6.01890 10.95269 13.56765 -0.032828 -0.031716 0.019342 -0.14554 14.44193 12.40416 -0.000935 -0.003112 -0.000577 1.00002 8.56269 11.78076 0.037299 -0.015436 -0.017218 6.72247 17.02865 13.83058 -0.002264 -0.005024 -0.002480 0.62648 1.07223 21.15614 0.014860 0.053951 0.015095 1.15282 8.38434 13.33078 -0.009274 -0.019401 0.013150 6.29705 16.96515 12.31571 0.002070 -0.009396 -0.001084 0.91985 2.52481 20.63822 0.011363 -0.010941 0.009982 2.11113 8.23058 8.93269 0.004611 -0.002514 0.008828 2.59006 7.17019 7.86470 -0.001662 0.004359 0.008061 0.57206 24.33017 11.65524 -0.000967 -0.000009 0.015815 5.72241 14.31179 13.75480 0.024538 -0.016950 -0.006858 0.21773 24.46548 13.17907 0.037266 -0.009527 -0.023026 6.32705 12.86083 13.70434 -0.012039 -0.052271 0.039292 5.07036 19.24442 18.40984 -0.003535 0.038211 -0.028839 -0.05310 21.41492 20.07018 0.013547 -0.009454 -0.053183 4.95113 20.85020 18.39335 0.004594 0.044611 0.059014 0.30170 19.81912 19.89891 0.016246 -0.032597 0.022967 5.87513 19.82650 11.26905 0.027170 0.036438 0.004616 1.85679 5.54581 14.06652 -0.010793 -0.048488 -0.010451 6.10018 13.17257 20.52504 0.014925 -0.028403 0.007067 0.62064 14.91275 17.71274 0.036576 0.013014 0.023727 6.59660 21.11602 11.84436 0.006283 -0.004068 0.003002 1.10464 4.23175 13.61656 0.027506 -0.001076 -0.013086 6.58452 14.66172 20.96799 0.014218 0.034145 0.001703 -0.21878 14.28617 16.51330 0.018496 0.015187 -0.007395 1.61183 20.46063 16.62450 0.019855 0.013021 0.023119 6.06668 4.91866 8.79888 -0.001895 -0.004058 0.000788 1.50107 18.13624 19.67082 0.007522 0.014117 0.047519 4.38742 9.83426 17.47834 0.067109 -0.190716 -0.008437 0.82279 21.01038 17.88541 -0.061670 0.053705 0.037789 7.47991 4.54576 8.27332 -0.058269 0.006518 -0.001568 0.37132 17.99231 20.70623 0.020947 0.033345 -0.020153 5.39348 10.40711 18.48921 0.092363 -0.052580 -0.059680 6.46248 23.47738 13.29566 0.035517 -0.004340 0.034545 0.05661 2.38068 11.22028 0.012696 0.008493 0.010888 -0.39161 11.64772 15.50748 -0.006502 -0.009774 -0.027143 4.96434 23.68565 13.56765 -0.032828 -0.031716 0.019342 0.90901 1.70897 12.40416 -0.000935 -0.003112 -0.000577 0.80157 12.60756 15.12249 -0.006389 0.007629 0.023313 -0.05454 21.29564 11.78076 0.037299 -0.015436 -0.017218 7.77703 4.29569 13.83058 -0.002264 -0.005024 -0.002480 -0.42808 13.80518 21.15614 0.014860 0.053951 0.015095 6.63045 14.62912 16.78711 -0.024394 -0.073975 0.010931 0.09826 21.11730 13.33078 -0.009274 -0.019401 0.013150 7.35161 4.23219 12.31571 0.002070 -0.009396 -0.001084 -0.13471 15.25777 20.63822 0.011363 -0.010941 0.009982 6.28505 13.09369 16.95655 -0.007327 0.040770 0.009441 1.05657 20.96354 8.93269 0.004611 -0.002514 0.008828 5.06264 17.51515 16.91223 0.016730 -0.009187 0.000177 1.53551 19.90314 7.86470 -0.001662 0.004359 0.008061 3.61533 18.02668 17.24870 -0.019751 0.022356 0.030398 6.77697 1.57883 13.75480 0.024538 -0.016950 -0.006858 7.38161 0.12787 13.70434 -0.012039 -0.052271 0.039292 6.12492 6.51146 18.40984 -0.003535 0.038211 -0.028839 1.00145 8.68196 20.07018 0.013547 -0.009454 -0.053183 6.00569 8.11725 18.39335 0.004594 0.044611 0.059014 1.35626 7.08617 19.89891 0.016246 -0.032597 0.022967 1.67520 2.17979 17.71274 0.036576 0.013014 0.023727 0.83578 1.55321 16.51330 0.018496 0.015187 -0.007395 3.33286 22.56721 17.47834 0.067109 -0.190716 -0.008437 4.33892 23.14007 18.48921 0.092363 -0.052580 -0.059680 -1.44617 24.38067 15.50748 -0.006502 -0.009774 -0.027143 -0.25299 25.34052 15.12249 -0.006389 0.007629 0.023313 7.68501 1.89616 16.78711 -0.024394 -0.073975 0.010931 7.33960 0.36074 16.95655 -0.007327 0.040770 0.009441 6.11719 4.78220 16.91223 0.016730 -0.009187 0.000177 4.66989 5.29373 17.24870 -0.019751 0.022356 0.030398 8.84208 7.90712 9.18822 -0.005056 0.015187 0.003369 4.75166 9.93837 10.31981 -0.017168 -0.000422 -0.024997 5.84388 6.63308 14.16704 -0.009540 0.019433 -0.023432 1.87384 19.05062 11.16210 0.010187 -0.012574 0.007629 5.78854 2.57065 18.93322 0.021747 -0.006063 -0.012739 7.78752 20.64008 9.18822 -0.005056 0.015187 0.003369 -0.76396 17.42241 16.68464 -0.006805 -0.008056 -0.008985 3.69710 22.67133 10.31981 -0.017168 -0.000422 -0.024997 2.83503 15.66489 15.38727 -0.014162 0.000137 -0.008413 4.78933 19.36604 14.16704 -0.009540 0.019433 -0.023432 2.92840 6.31766 11.16210 0.010187 -0.012574 0.007629 4.73398 15.30360 18.93322 0.021747 -0.006063 -0.012739 1.88273 12.68596 19.00930 0.000022 -0.010223 -0.011644 0.29060 4.68946 16.68464 -0.006805 -0.008056 -0.008985 3.88958 2.93194 15.38727 -0.014162 0.000137 -0.008413 0.82817 25.41892 19.00930 0.000022 -0.010223 -0.011644 1.64315 9.74920 10.32022 -0.006330 -0.008247 0.001015 7.75267 10.29319 11.20631 -0.032353 0.013288 -0.000077 3.09156 5.99204 15.65403 -0.016126 0.015240 0.025036 4.65153 19.66422 9.61903 0.002492 -0.000455 0.008703 2.85268 3.56081 18.36228 0.017454 -0.021608 0.028233 0.58859 22.48216 10.32022 -0.006330 -0.008247 0.001015 5.99477 16.20392 15.54962 -0.015215 -0.014529 -0.006459 6.69811 23.02614 11.20631 -0.032353 0.013288 -0.000077 -0.12003 14.97332 14.49847 -0.011633 -0.014261 0.005015 2.03700 18.72500 15.65403 -0.016126 0.015240 0.025036 5.70609 6.93126 9.61903 0.002492 -0.000455 0.008703 1.79812 16.29377 18.36228 0.017454 -0.021608 0.028233 4.62452 12.02015 20.07566 0.019696 -0.102505 -0.097464 7.04933 3.47096 15.54962 -0.015215 -0.014529 -0.006459 0.93453 2.24036 14.49847 -0.011633 -0.014261 0.005015 3.56996 24.75310 20.07566 0.019696 -0.102505 -0.097464 ----------------------------------------------------------------------------------- total drift: -0.015382 0.015282 0.006180 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.0991918413 eV energy without entropy= -1372.0991918412 energy(sigma->0) = -1372.09919184 d Force = 0.1486541E-01[ 0.121E-01, 0.177E-01] d Energy = 0.1495398E-01-0.886E-04 d Force =-0.2038482E+02[-0.204E+02,-0.204E+02] d Ewald =-0.2038491E+02 0.896E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014954 1 .order -0.014865 -0.017667 -0.012064 (g-gl).g = 0.530E-01 g.g = 0.609E-01 gl.gl = 0.644E-01 g(Force) = 0.609E-01 g(Stress)= 0.000E+00 ortho = 0.374E-02 gamma = 0.82263 trial = 0.27634 opt step = 0.74951 (harmonic = 0.87121) maximal distance =0.01998832 next E = -1372.109965 (d E = -0.02573) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4371401E-02 (-0.7419246E+00) number of electron 1120.0000017 magnetization augmentation part 70.0610021 magnetization free energy = -0.135138414239E+04 energy without entropy= -0.135138414239E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1621069E-01 (-0.1731699E-01) number of electron 1120.0000017 magnetization augmentation part 70.0612463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9704 0.9704 free energy = -0.135140035308E+04 energy without entropy= -0.135140035308E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5837638E-03 (-0.3905248E-03) number of electron 1120.0000017 magnetization augmentation part 70.0603674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 1.0420 1.8378 free energy = -0.135139976931E+04 energy without entropy= -0.135139976931E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.8442704E-04 (-0.2938397E-03) number of electron 1120.0000017 magnetization augmentation part 70.0599765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 2.1245 0.9446 0.9446 free energy = -0.135139968489E+04 energy without entropy= -0.135139968489E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.5482376E-05 (-0.4639944E-04) number of electron 1120.0000017 magnetization augmentation part 70.0599151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 2.3918 1.0673 1.0673 0.8140 free energy = -0.135139967940E+04 energy without entropy= -0.135139967940E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1060701E-04 (-0.1633151E-04) number of electron 1120.0000017 magnetization augmentation part 70.0599166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 2.4963 1.0573 1.0573 0.9578 0.9578 free energy = -0.135139969001E+04 energy without entropy= -0.135139969001E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.5084657E-05 (-0.1018282E-05) number of electron 1120.0000017 magnetization augmentation part 70.0599166 magnetization free energy = -0.135139969510E+04 energy without entropy= -0.135139969510E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3049 2 -42.7094 3 -43.3049 4 -42.7630 5 -42.8902 6 -42.8876 7 -42.7438 8 -42.7094 9 -42.5917 10 -42.7630 11 -42.8902 12 -42.9591 13 -42.8876 14 -42.7438 15 -42.5917 16 -42.9591 17 -98.0756 18 -98.7632 19 -98.7207 20 -98.1110 21 -98.0756 22 -98.4961 23 -98.7538 24 -98.7632 25 -98.7207 26 -98.1110 27 -98.6977 28 -98.4961 29 -98.7538 30 -98.6074 31 -98.6977 32 -98.6074 33 -77.6833 34 -77.8924 35 -77.9009 36 -77.2395 37 -78.8424 38 -77.6833 39 -78.0662 40 -78.4432 41 -78.2883 42 -78.4591 43 -77.6309 44 -78.2804 45 -78.3520 46 -77.4177 47 -78.3559 48 -78.0427 49 -77.9770 50 -77.8924 51 -78.2226 52 -78.3525 53 -77.9009 54 -78.1457 55 -78.4952 56 -78.2974 57 -78.2873 58 -77.7789 59 -77.2395 60 -77.8212 61 -78.0407 62 -78.5761 63 -78.6027 64 -78.7932 65 -78.5865 66 -78.6344 67 -78.4035 68 -78.1233 69 -78.8424 70 -78.7234 71 -79.0900 72 -78.5777 73 -78.6585 74 -78.8542 75 -78.2082 76 -78.0662 77 -78.4432 78 -78.2385 79 -78.2883 80 -78.4591 81 -77.6309 82 -78.3586 83 -78.2804 84 -78.3520 85 -77.4177 86 -78.2154 87 -78.3559 88 -78.0427 89 -77.9770 90 -78.2245 91 -78.2226 92 -78.3525 93 -78.2233 94 -78.1457 95 -78.4952 96 -78.3082 97 -78.2974 98 -78.2873 99 -77.7789 100 -78.1712 101 -77.8212 102 -78.0407 103 -77.9352 104 -78.5761 105 -78.8652 106 -78.2824 107 -78.8678 108 -78.6027 109 -78.7932 110 -78.5865 111 -78.7669 112 -78.6344 113 -78.4035 114 -78.1233 115 -78.9727 116 -78.7234 117 -79.0900 118 -79.1634 119 -78.5777 120 -78.6585 121 -78.8542 122 -78.6352 123 -78.2082 124 -78.5822 125 -78.2385 126 -78.3586 127 -78.2154 128 -78.2245 129 -78.2233 130 -78.3082 131 -78.1712 132 -77.9352 133 -78.8652 134 -78.2824 135 -78.8678 136 -78.7669 137 -78.9727 138 -79.1634 139 -78.6352 140 -78.5822 141 -42.6245 142 -42.1055 143 -41.9049 144 -42.2303 145 -41.8533 146 -42.0570 147 -41.3325 148 -41.6477 149 -42.2968 150 -42.4218 151 -41.8155 152 -41.8447 153 -41.7581 154 -42.1903 155 -41.7539 156 -41.2702 157 -42.6245 158 -41.9585 159 -42.3510 160 -42.1055 161 -42.0389 162 -42.3423 163 -41.5830 164 -42.1115 165 -42.7937 166 -42.1550 167 -42.0781 168 -41.7674 169 -41.6792 170 -42.3234 171 -41.9049 172 -42.6240 173 -42.2303 174 -42.3261 175 -41.4150 176 -42.9802 177 -41.7967 178 -40.9565 179 -41.8533 180 -42.0570 181 -41.3325 182 -41.8653 183 -41.6477 184 -42.2968 185 -42.4218 186 -42.3494 187 -41.8155 188 -41.8447 189 -41.7581 190 -42.3087 191 -42.1903 192 -41.7539 193 -41.2702 194 -42.1563 195 -41.9585 196 -42.3510 197 -42.5220 198 -42.0389 199 -42.3423 200 -42.8340 201 -41.5830 202 -42.1115 203 -42.7937 204 -42.1369 205 -42.1550 206 -42.0781 207 -41.7674 208 -41.9433 209 -41.6792 210 -42.1672 211 -42.3234 212 -42.1745 213 -42.6240 214 -42.3261 215 -41.4150 216 -42.9802 217 -41.7967 218 -40.9565 219 -41.8653 220 -42.3494 221 -42.3087 222 -42.1563 223 -42.5220 224 -42.8340 225 -42.1369 226 -41.9433 227 -42.1672 228 -42.1745 229 -39.1713 230 -38.5753 231 -38.7368 232 -38.7097 233 -38.8004 234 -39.1713 235 -38.9711 236 -38.5753 237 -38.7748 238 -38.7368 239 -38.7097 240 -38.8004 241 -38.8122 242 -38.9711 243 -38.7748 244 -38.8122 245 -96.5086 246 -96.4029 247 -97.0098 248 -96.6660 249 -96.7503 250 -96.5086 251 -97.3958 252 -96.4029 253 -97.1641 254 -97.0098 255 -96.6660 256 -96.7503 257 -96.1449 258 -97.3958 259 -97.1641 260 -96.1449 E-fermi : -3.3458 XC(G=0): -4.2013 alpha+bet : -3.4415 Fermi energy: -3.3458048101 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8778 2.00000 2 -31.8778 2.00000 3 -31.6930 2.00000 4 -31.6930 2.00000 5 -31.5427 2.00000 6 -31.5427 2.00000 7 -31.5258 2.00000 8 -31.5258 2.00000 9 -31.5096 2.00000 10 -31.5096 2.00000 11 -31.4643 2.00000 12 -31.4643 2.00000 13 -31.4260 2.00000 14 -31.4260 2.00000 15 -31.2955 2.00000 16 -31.2955 2.00000 17 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6.42234 17.27899 8.27311 -0.025391 0.017480 -0.012522 1.42454 5.25854 20.70493 -0.013029 -0.014082 0.003924 8.52562 0.45698 10.63387 0.088524 0.041727 -0.002702 7.51787 10.74695 13.29634 0.051094 -0.013134 0.027258 -1.00024 15.11084 11.22208 -0.020536 0.046563 -0.000565 6.95737 0.26548 10.59506 -0.040902 -0.009168 0.017408 6.02046 10.95152 13.56877 -0.045515 -0.030406 0.016619 -0.14842 14.44135 12.40685 0.000521 0.003947 -0.050900 1.00306 8.56207 11.78035 0.032357 -0.016019 -0.014056 6.72280 17.02902 13.83101 -0.000299 0.004449 -0.023073 0.62711 1.07028 21.15860 0.051817 0.112350 -0.052992 1.15034 8.38371 13.33119 -0.007459 -0.015100 0.016894 6.29652 16.96527 12.31614 -0.000211 -0.011269 -0.005154 0.92139 2.52515 20.63750 0.002394 -0.014003 0.023792 2.11139 8.23028 8.93265 0.003090 0.004047 0.009827 2.58779 7.17049 7.86297 -0.005024 0.005291 0.013257 0.57166 24.33120 11.65676 -0.013352 -0.053693 -0.049840 5.72362 14.31278 13.75360 0.019691 -0.064278 -0.033120 0.21855 24.46530 13.18118 0.049698 0.004840 -0.055723 6.32565 12.85953 13.70593 -0.026935 -0.040268 0.029729 5.07094 19.25224 18.40705 -0.012462 0.004486 -0.035193 -0.05022 21.41468 20.07034 -0.015237 -0.113180 -0.123910 4.95343 20.85849 18.39582 0.038081 0.008409 0.084127 0.30438 19.81629 19.89948 0.006235 -0.020033 0.017559 5.87603 19.82792 11.26934 0.033582 0.042736 0.011496 1.85743 5.54608 14.06589 -0.031823 -0.068772 -0.031038 6.10338 13.17253 20.52783 -0.003070 -0.045801 -0.001804 0.62207 14.91100 17.71271 0.052466 0.031432 0.033003 6.59712 21.11813 11.84618 0.004749 -0.021331 -0.000988 1.10569 4.23105 13.61389 0.029762 -0.017850 -0.003561 6.58586 14.66178 20.96837 0.003294 0.067539 0.014716 -0.21710 14.28730 16.51361 0.005371 0.016160 -0.042391 1.61509 20.46324 16.62906 0.010353 0.027800 0.028944 6.06556 4.91801 8.80042 -0.008224 -0.000410 0.001705 1.50118 18.13416 19.67204 0.020798 -0.002946 0.032980 4.38121 9.80895 17.46217 0.133114 -0.183735 0.032966 0.82223 21.01493 17.88690 -0.060942 0.049412 0.047681 7.47690 4.54604 8.27311 -0.025391 0.017480 -0.012522 0.36998 17.99149 20.70493 -0.013029 -0.014082 0.003924 5.35936 10.41973 18.47894 0.105753 0.039801 0.065162 6.46332 23.47991 13.29634 0.051094 -0.013134 0.027258 0.05432 2.37789 11.22208 -0.020536 0.046563 -0.000565 -0.39109 11.64770 15.50975 0.071043 -0.011064 -0.063031 4.96590 23.68447 13.56877 -0.045515 -0.030406 0.016619 0.90614 1.70840 12.40685 0.000521 0.003947 -0.050900 0.80512 12.60615 15.12744 -0.001681 0.020779 0.018745 -0.05150 21.29502 11.78035 0.032357 -0.016019 -0.014056 7.77736 4.29607 13.83101 -0.000299 0.004449 -0.023073 -0.42745 13.80323 21.15860 0.051817 0.112350 -0.052992 6.63039 14.62922 16.78697 -0.019624 -0.113645 0.039765 0.09578 21.11666 13.33119 -0.007459 -0.015100 0.016894 7.35108 4.23231 12.31614 -0.000211 -0.011269 -0.005154 -0.13317 15.25811 20.63750 0.002394 -0.014003 0.023792 6.28570 13.09307 16.95642 -0.018563 0.026553 0.001559 1.05683 20.96323 8.93265 0.003090 0.004047 0.009827 5.06093 17.51545 16.91226 0.026440 -0.007146 0.008498 1.53323 19.90344 7.86297 -0.005024 0.005291 0.013257 3.61644 18.02954 17.24900 -0.014124 0.020772 0.044470 6.77818 1.57983 13.75360 0.019691 -0.064278 -0.033120 7.38021 0.12658 13.70593 -0.026935 -0.040268 0.029729 6.12550 6.51928 18.40705 -0.012462 0.004486 -0.035193 1.00434 8.68173 20.07034 -0.015237 -0.113180 -0.123910 6.00799 8.12554 18.39582 0.038081 0.008409 0.084127 1.35894 7.08333 19.89948 0.006235 -0.020033 0.017559 1.67663 2.17805 17.71271 0.052466 0.031432 0.033003 0.83746 1.55435 16.51361 0.005371 0.016160 -0.042391 3.32665 22.54191 17.46217 0.133114 -0.183735 0.032966 4.30480 23.15268 18.47894 0.105753 0.039801 0.065162 -1.44565 24.38065 15.50975 0.071043 -0.011064 -0.063031 -0.24944 25.33911 15.12744 -0.001681 0.020779 0.018745 7.68495 1.89626 16.78697 -0.019624 -0.113645 0.039765 7.34026 0.36011 16.95642 -0.018563 0.026553 0.001559 6.11548 4.78250 16.91226 0.026440 -0.007146 0.008498 4.67100 5.29658 17.24900 -0.014124 0.020772 0.044470 8.84005 7.90856 9.18861 -0.001632 0.013555 0.006067 4.75009 9.93819 10.31596 -0.012948 0.001986 -0.014075 5.84442 6.63471 14.16543 -0.009714 0.017214 -0.020626 1.87327 19.05021 11.16364 0.010492 -0.015970 0.000997 5.79116 2.57064 18.93298 0.021173 -0.007811 -0.015364 7.78549 20.64152 9.18861 -0.001632 0.013555 0.006067 -0.76403 17.42150 16.68467 -0.005549 -0.009367 -0.011552 3.69553 22.67115 10.31596 -0.012948 0.001986 -0.014075 2.83373 15.66334 15.38801 -0.010073 0.007577 -0.010680 4.78987 19.36767 14.16543 -0.009714 0.017214 -0.020626 2.92783 6.31725 11.16364 0.010492 -0.015970 0.000997 4.73660 15.30359 18.93298 0.021173 -0.007811 -0.015364 1.88261 12.68411 19.00704 0.006998 -0.005495 -0.002143 0.29053 4.68854 16.68467 -0.005549 -0.009367 -0.011552 3.88829 2.93038 15.38801 -0.010073 0.007577 -0.010680 0.82806 25.41707 19.00704 0.006998 -0.005495 -0.002143 1.64295 9.75074 10.32028 -0.005768 -0.014991 -0.000866 7.75173 10.29323 11.20504 -0.034756 0.018349 0.002480 3.08965 5.99397 15.65670 -0.011262 0.014443 0.022994 4.65125 19.66503 9.62026 0.001926 -0.003605 0.006961 2.85639 3.55645 18.36402 0.009022 -0.014075 0.026567 0.58839 22.48369 10.32028 -0.005768 -0.014991 -0.000866 5.99378 16.20316 15.54959 -0.014225 -0.014520 -0.005582 6.69717 23.02619 11.20504 -0.034756 0.018349 0.002480 -0.11956 14.97389 14.49663 -0.014546 -0.015089 0.011437 2.03509 18.72692 15.65670 -0.011262 0.014443 0.022994 5.70581 6.93207 9.62026 0.001926 -0.003605 0.006961 1.80183 16.28941 18.36402 0.009022 -0.014075 0.026567 4.62713 12.01012 20.07017 0.022091 -0.091765 -0.099845 7.04834 3.47020 15.54959 -0.014225 -0.014520 -0.005582 0.93500 2.24094 14.49663 -0.014546 -0.015089 0.011437 3.57257 24.74307 20.07017 0.022091 -0.091765 -0.099845 ----------------------------------------------------------------------------------- total drift: 0.007226 0.005104 -0.009124 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1118057863 eV energy without entropy= -1372.1118057863 energy(sigma->0) = -1372.11180579 d Force = 0.1261240E-01[ 0.457E-02, 0.207E-01] d Energy = 0.1261395E-01-0.155E-05 d Force =-0.3474357E+02[-0.346E+02,-0.348E+02] d Ewald =-0.3474380E+02 0.235E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9317925E-02 (-0.3229401E+00) number of electron 1120.0000014 magnetization augmentation part 70.0656352 magnetization free energy = -0.135140900794E+04 energy without entropy= -0.135140900794E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7079173E-02 (-0.7755688E-02) number of electron 1120.0000014 magnetization augmentation part 70.0651461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9768 0.9768 free energy = -0.135141608711E+04 energy without entropy= -0.135141608711E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3362841E-03 (-0.1762713E-03) number of electron 1120.0000014 magnetization augmentation part 70.0647972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4259 1.0560 1.7958 free energy = -0.135141575083E+04 energy without entropy= -0.135141575083E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9723038E-04 (-0.1171060E-03) number of electron 1120.0000014 magnetization augmentation part 70.0649098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3362 2.1399 0.9343 0.9343 free energy = -0.135141565359E+04 energy without entropy= -0.135141565359E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.2872577E-05 (-0.1963419E-04) number of electron 1120.0000014 magnetization augmentation part 70.0647718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 2.3488 1.0518 1.0518 0.8191 free energy = -0.135141565647E+04 energy without entropy= -0.135141565647E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2294546E-05 (-0.6273467E-05) number of electron 1120.0000014 magnetization augmentation part 70.0647718 magnetization free energy = -0.135141565876E+04 energy without entropy= -0.135141565876E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3018 2 -42.7118 3 -43.3018 4 -42.7532 5 -42.8852 6 -42.8816 7 -42.7369 8 -42.7118 9 -42.5992 10 -42.7532 11 -42.8852 12 -42.9624 13 -42.8816 14 -42.7369 15 -42.5992 16 -42.9624 17 -98.0742 18 -98.7613 19 -98.7149 20 -98.1178 21 -98.0742 22 -98.4949 23 -98.7513 24 -98.7613 25 -98.7149 26 -98.1178 27 -98.6970 28 -98.4949 29 -98.7513 30 -98.6038 31 -98.6970 32 -98.6038 33 -77.6782 34 -77.8931 35 -77.9042 36 -77.2338 37 -78.8358 38 -77.6782 39 -78.0725 40 -78.4322 41 -78.2722 42 -78.4527 43 -77.6429 44 -78.2831 45 -78.3511 46 -77.4385 47 -78.3554 48 -78.0170 49 -77.9628 50 -77.8931 51 -78.2271 52 -78.3382 53 -77.9042 54 -78.1364 55 -78.4989 56 -78.3030 57 -78.2977 58 -77.7854 59 -77.2338 60 -77.8149 61 -78.0524 62 -78.5723 63 -78.6026 64 -78.7964 65 -78.6002 66 -78.6389 67 -78.4007 68 -78.1291 69 -78.8358 70 -78.7242 71 -79.0865 72 -78.5753 73 -78.6619 74 -78.8574 75 -78.2058 76 -78.0725 77 -78.4322 78 -78.2319 79 -78.2722 80 -78.4527 81 -77.6429 82 -78.3548 83 -78.2831 84 -78.3511 85 -77.4385 86 -78.2077 87 -78.3554 88 -78.0170 89 -77.9628 90 -78.2148 91 -78.2271 92 -78.3382 93 -78.2157 94 -78.1364 95 -78.4989 96 -78.3074 97 -78.3030 98 -78.2977 99 -77.7854 100 -78.1881 101 -77.8149 102 -78.0524 103 -77.9358 104 -78.5723 105 -78.8611 106 -78.2804 107 -78.8639 108 -78.6026 109 -78.7964 110 -78.6002 111 -78.7699 112 -78.6389 113 -78.4007 114 -78.1291 115 -78.9581 116 -78.7242 117 -79.0865 118 -79.1584 119 -78.5753 120 -78.6618 121 -78.8574 122 -78.6411 123 -78.2058 124 -78.5818 125 -78.2319 126 -78.3548 127 -78.2077 128 -78.2148 129 -78.2157 130 -78.3074 131 -78.1881 132 -77.9358 133 -78.8611 134 -78.2804 135 -78.8639 136 -78.7699 137 -78.9581 138 -79.1584 139 -78.6411 140 -78.5818 141 -42.6196 142 -42.0949 143 -41.8927 144 -42.2366 145 -41.8572 146 -42.0648 147 -41.3540 148 -41.6465 149 -42.2959 150 -42.4294 151 -41.8175 152 -41.8425 153 -41.7681 154 -42.1868 155 -41.7527 156 -41.2782 157 -42.6196 158 -41.9581 159 -42.3496 160 -42.0949 161 -42.0379 162 -42.3493 163 -41.5774 164 -42.1158 165 -42.8084 166 -42.1526 167 -42.0788 168 -41.7663 169 -41.6768 170 -42.3235 171 -41.8927 172 -42.6271 173 -42.2366 174 -42.3192 175 -41.4110 176 -42.9976 177 -41.7985 178 -40.9465 179 -41.8572 180 -42.0648 181 -41.3540 182 -41.8632 183 -41.6465 184 -42.2959 185 -42.4294 186 -42.3493 187 -41.8175 188 -41.8425 189 -41.7681 190 -42.3350 191 -42.1868 192 -41.7527 193 -41.2782 194 -42.1336 195 -41.9581 196 -42.3496 197 -42.5237 198 -42.0379 199 -42.3493 200 -42.8219 201 -41.5774 202 -42.1158 203 -42.8084 204 -42.1491 205 -42.1526 206 -42.0788 207 -41.7663 208 -41.9443 209 -41.6768 210 -42.1666 211 -42.3235 212 -42.1738 213 -42.6271 214 -42.3192 215 -41.4110 216 -42.9976 217 -41.7985 218 -40.9465 219 -41.8632 220 -42.3493 221 -42.3350 222 -42.1336 223 -42.5237 224 -42.8219 225 -42.1491 226 -41.9443 227 -42.1666 228 -42.1738 229 -39.1678 230 -38.5738 231 -38.7401 232 -38.7093 233 -38.8048 234 -39.1678 235 -38.9729 236 -38.5738 237 -38.7737 238 -38.7401 239 -38.7093 240 -38.8048 241 -38.8112 242 -38.9729 243 -38.7737 244 -38.8112 245 -96.5084 246 -96.4002 247 -97.0096 248 -96.6636 249 -96.7524 250 -96.5084 251 -97.3948 252 -96.4002 253 -97.1625 254 -97.0096 255 -96.6636 256 -96.7524 257 -96.1456 258 -97.3948 259 -97.1625 260 -96.1456 E-fermi : -3.3461 XC(G=0): -4.2006 alpha+bet : -3.4415 Fermi energy: -3.3460870022 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8743 2.00000 2 -31.8743 2.00000 3 -31.6948 2.00000 4 -31.6948 2.00000 5 -31.5423 2.00000 6 -31.5423 2.00000 7 -31.5295 2.00000 8 -31.5295 2.00000 9 -31.5086 2.00000 10 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0.048698 0.002348 0.024369 6.50439 7.36885 18.78435 -0.013467 0.064777 -0.009586 0.80687 7.89968 19.52557 0.056799 0.019397 0.042866 1.07082 1.41043 17.46320 -0.004539 -0.009602 0.021571 4.27089 22.50174 17.73182 -0.131587 -0.037190 -0.050196 -0.54472 24.40685 15.10091 -0.057441 -0.002208 0.002900 7.79786 1.12154 17.39598 0.031316 0.024244 0.024021 5.56293 5.15664 17.64356 0.001127 0.031418 -0.034686 7.47118 13.18972 10.63370 0.088339 0.039575 -0.001248 5.90234 12.99873 10.59617 -0.024941 0.000683 0.008704 1.62585 11.59827 11.65711 -0.009085 -0.033452 -0.019834 1.27407 11.73229 13.18180 0.027805 -0.014078 -0.022513 6.93145 7.09621 11.26962 0.023608 0.039209 0.001740 0.80291 18.27849 14.06521 -0.023039 -0.062342 -0.020837 7.15971 0.43907 20.52937 -0.015593 -0.053214 -0.005435 7.65202 8.38615 11.84719 0.005358 -0.020303 -0.003971 0.05203 16.96343 13.61234 0.031162 -0.012699 -0.003638 7.64121 1.92955 20.96874 0.004884 0.048078 0.006783 2.67159 7.73204 16.63192 0.003407 0.030694 0.030918 5.01029 17.65060 8.80131 -0.010579 -0.002832 0.000211 2.55600 5.40000 19.67306 0.029548 -0.012256 0.020412 1.87584 8.28505 17.88823 -0.046703 0.051120 0.035566 6.42038 17.27933 8.27286 0.004488 0.024112 -0.017043 1.42365 5.25793 20.70424 -0.020184 -0.024313 0.009456 8.52574 0.45677 10.63370 0.088339 0.039575 -0.001248 7.51887 10.74825 13.29700 0.047044 -0.012863 0.032171 -1.00174 15.10974 11.22309 -0.020318 0.049740 0.001161 6.95690 0.26578 10.59617 -0.024941 0.000683 0.008704 6.02087 10.95055 13.56958 -0.035642 -0.027128 0.017366 -0.15004 14.44107 12.40785 0.004847 0.002562 -0.010104 1.00511 8.56155 11.77997 0.028764 -0.021325 -0.004611 6.72299 17.02928 13.83102 -0.001620 0.000924 -0.015885 0.62799 1.07032 21.15945 0.032423 0.093405 -0.019745 1.14887 8.38320 13.33160 -0.005322 -0.010882 0.020927 6.29622 16.96522 12.31633 0.007030 -0.008147 -0.001927 0.92228 2.52520 20.63734 0.003858 -0.037260 0.022685 2.11157 8.23015 8.93273 0.001527 0.000068 0.007302 2.58645 7.17072 7.86213 0.001412 0.003725 0.005852 0.57129 24.33123 11.65711 -0.009085 -0.033452 -0.019834 5.72450 14.31269 13.75259 0.019044 -0.044496 -0.019601 0.21951 24.46525 13.18180 0.027805 -0.014078 -0.022513 6.32458 12.85839 13.70714 -0.033307 -0.030375 0.024700 5.07115 19.25669 18.40512 -0.004621 0.017685 -0.026199 -0.04875 21.41339 20.06916 0.001694 -0.050031 -0.077039 4.95512 20.86325 18.39807 0.025666 0.030447 0.073281 0.30595 19.81448 19.89998 -0.003261 -0.000089 0.011989 5.87689 19.82916 11.26962 0.023608 0.039209 0.001740 1.85747 5.54554 14.06521 -0.023039 -0.062342 -0.020837 6.10515 13.17203 20.52937 -0.015593 -0.053214 -0.005435 0.62342 14.91034 17.71303 0.046378 0.022476 0.033394 6.59746 21.11911 11.84719 0.005358 -0.020303 -0.003971 1.10659 4.23048 13.61234 0.031162 -0.012699 -0.003638 6.58665 14.66250 20.96874 0.004884 0.048078 0.006783 -0.21610 14.28811 16.51335 0.004440 0.012566 -0.037200 1.61703 20.46499 16.63192 0.003407 0.030694 0.030918 6.06485 4.91764 8.80131 -0.010579 -0.002832 0.000211 1.50145 18.13295 19.67306 0.029548 -0.012256 0.020412 4.37906 9.79281 17.45340 0.014126 -0.163529 0.028011 0.82128 21.01800 17.88823 -0.046703 0.051120 0.035566 7.47494 4.54637 8.27286 0.004488 0.024112 -0.017043 0.36909 17.99089 20.70424 -0.020184 -0.024313 0.009456 5.34121 10.42725 18.47381 0.087032 0.048241 0.079879 6.46431 23.48120 13.29700 0.047044 -0.012863 0.032171 0.05282 2.37679 11.22309 -0.020318 0.049740 0.001161 -0.39007 11.64757 15.51038 0.045771 -0.013650 -0.052429 4.96632 23.68350 13.56958 -0.035642 -0.027128 0.017366 0.90452 1.70812 12.40785 0.004847 0.002562 -0.010104 0.80710 12.60557 15.13042 -0.012626 -0.014389 0.013249 -0.04945 21.29451 11.77997 0.028764 -0.021325 -0.004611 7.77754 4.29633 13.83102 -0.001620 0.000924 -0.015885 -0.42657 13.80328 21.15945 0.032423 0.093405 -0.019745 6.63016 14.62811 16.78729 -0.019093 -0.085894 0.023436 0.09431 21.11615 13.33160 -0.005322 -0.010882 0.020927 7.35078 4.23227 12.31633 0.007030 -0.008147 -0.001927 -0.13227 15.25816 20.63734 0.003858 -0.037260 0.022685 6.28588 13.09299 16.95637 -0.013459 0.031300 0.009936 1.05701 20.96310 8.93273 0.001527 0.000068 0.007302 5.06023 17.51555 16.91236 0.029455 -0.006074 0.009368 1.53190 19.90367 7.86213 0.001412 0.003725 0.005852 3.61692 18.03136 17.24962 -0.015086 0.019860 0.045379 6.77906 1.57974 13.75259 0.019044 -0.044496 -0.019601 7.37914 0.12544 13.70714 -0.033307 -0.030375 0.024700 6.12571 6.52374 18.40512 -0.004621 0.017685 -0.026199 1.00581 8.68044 20.06916 0.001694 -0.050031 -0.077039 6.00968 8.13030 18.39807 0.025666 0.030447 0.073281 1.36051 7.08153 19.89998 -0.003261 -0.000089 0.011989 1.67798 2.17739 17.71303 0.046378 0.022476 0.033394 0.83846 1.55515 16.51335 0.004440 0.012566 -0.037200 3.32450 22.52577 17.45340 0.014126 -0.163529 0.028011 4.28665 23.16020 18.47381 0.087032 0.048241 0.079879 -1.44463 24.38053 15.51038 0.045771 -0.013650 -0.052429 -0.24746 25.33852 15.13042 -0.012626 -0.014389 0.013249 7.68472 1.89516 16.78729 -0.019093 -0.085894 0.023436 7.34044 0.36003 16.95637 -0.013459 0.031300 0.009936 6.11479 4.78259 16.91236 0.029455 -0.006074 0.009368 4.67148 5.29840 17.24962 -0.015086 0.019860 0.045379 8.83888 7.90952 9.18889 0.000621 0.009915 0.004981 4.74907 9.93811 10.31365 -0.010143 0.002801 -0.010892 5.84463 6.63581 14.16432 -0.011685 0.014474 -0.018871 1.87306 19.04981 11.16452 0.012228 -0.014549 -0.001129 5.79285 2.57056 18.93269 0.018832 -0.008526 -0.019438 7.78433 20.64247 9.18889 0.000621 0.009915 0.004981 -0.76412 17.42089 16.68458 -0.005257 -0.008407 -0.010017 3.69451 22.67107 10.31365 -0.010143 0.002801 -0.010892 2.83290 15.66254 15.38832 -0.008148 0.010249 -0.014059 4.79007 19.36876 14.16432 -0.011685 0.014474 -0.018871 2.92762 6.31685 11.16452 0.012228 -0.014549 -0.001129 4.73829 15.30351 18.93269 0.018832 -0.008526 -0.019438 1.88262 12.68302 19.00574 0.011903 -0.005045 0.002263 0.29044 4.68793 16.68458 -0.005257 -0.008407 -0.010017 3.88746 2.92959 15.38832 -0.008148 0.010249 -0.014059 0.82806 25.41597 19.00574 0.011903 -0.005045 0.002263 1.64278 9.75145 10.32031 -0.006308 -0.014928 0.000319 7.75085 10.29344 11.20434 -0.035916 0.019943 0.004285 3.08846 5.99520 15.65845 -0.007093 0.013001 0.023255 4.65111 19.66545 9.62102 0.001144 -0.004559 0.006382 2.85858 3.55385 18.36527 0.006794 -0.014273 0.024745 0.58822 22.48440 10.32031 -0.006308 -0.014928 0.000319 5.99307 16.20258 15.54952 -0.014256 -0.012908 -0.004855 6.69629 23.02640 11.20434 -0.035916 0.019943 0.004285 -0.11945 14.97406 14.49571 -0.015813 -0.013338 0.020431 2.03390 18.72816 15.65845 -0.007093 0.013001 0.023255 5.70567 6.93249 9.62102 0.001144 -0.004559 0.006382 1.80402 16.28681 18.36527 0.006794 -0.014273 0.024745 4.62883 12.00352 20.06606 0.026631 -0.080629 -0.096714 7.04763 3.46963 15.54952 -0.014256 -0.012908 -0.004855 0.93511 2.24110 14.49571 -0.015813 -0.013338 0.020431 3.57427 24.73648 20.06606 0.026631 -0.080629 -0.096714 ----------------------------------------------------------------------------------- total drift: 0.019305 0.004567 -0.009531 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1288649956 eV energy without entropy= -1372.1288649956 energy(sigma->0) = -1372.12886500 d Force = 0.1705574E-01[ 0.134E-01, 0.207E-01] d Energy = 0.1705921E-01-0.346E-05 d Force =-0.2554936E+02[-0.255E+02,-0.256E+02] d Ewald =-0.2554954E+02 0.186E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017059 1 .order -0.017056 -0.020681 -0.013431 (g-gl).g = 0.767E-01 g.g = 0.855E-01 gl.gl = 0.609E-01 g(Force) = 0.855E-01 g(Stress)= 0.000E+00 ortho = 0.965E-02 gamma = 1.25978 trial = 0.21171 opt step = 0.60390 (harmonic = 0.60390) maximal distance =0.02144840 next E = -1372.141302 (d E = -0.02950) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1190673E-01 (-0.1104475E+01) number of electron 1120.0000008 magnetization augmentation part 70.0749290 magnetization free energy = -0.135140374974E+04 energy without entropy= -0.135140374974E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2412794E-01 (-0.2642470E-01) number of electron 1120.0000008 magnetization augmentation part 70.0742664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9781 0.9781 free energy = -0.135142787768E+04 energy without entropy= -0.135142787768E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1177961E-02 (-0.5913795E-03) number of electron 1120.0000008 magnetization augmentation part 70.0731338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 1.0516 1.8167 free energy = -0.135142669972E+04 energy without entropy= -0.135142669972E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3704601E-03 (-0.4051272E-03) number of electron 1120.0000008 magnetization augmentation part 70.0731132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 2.1458 0.9324 0.9324 free energy = -0.135142632926E+04 energy without entropy= -0.135142632926E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3923851E-05 (-0.6922740E-04) number of electron 1120.0000008 magnetization augmentation part 70.0729047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3182 2.3515 1.0515 1.0515 0.8182 free energy = -0.135142632534E+04 energy without entropy= -0.135142632534E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2783214E-05 (-0.2253849E-04) number of electron 1120.0000008 magnetization augmentation part 70.0726655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2963 2.4814 1.0938 1.0938 0.9063 0.9063 free energy = -0.135142632255E+04 energy without entropy= -0.135142632255E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2130124E-05 (-0.1598906E-05) number of electron 1120.0000008 magnetization augmentation part 70.0726655 magnetization free energy = -0.135142632468E+04 energy without entropy= -0.135142632468E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2963 2 -42.7177 3 -43.2964 4 -42.7339 5 -42.8753 6 -42.8696 7 -42.7242 8 -42.7177 9 -42.6168 10 -42.7339 11 -42.8753 12 -42.9688 13 -42.8696 14 -42.7242 15 -42.6168 16 -42.9688 17 -98.0700 18 -98.7574 19 -98.7045 20 -98.1326 21 -98.0700 22 -98.4924 23 -98.7478 24 -98.7574 25 -98.7045 26 -98.1326 27 -98.6962 28 -98.4924 29 -98.7478 30 -98.5986 31 -98.6962 32 -98.5986 33 -77.6676 34 -77.8933 35 -77.9084 36 -77.2212 37 -78.8228 38 -77.6676 39 -78.0833 40 -78.4131 41 -78.2414 42 -78.4404 43 -77.6668 44 -78.2878 45 -78.3512 46 -77.4807 47 -78.3544 48 -77.9689 49 -77.9382 50 -77.8933 51 -78.2351 52 -78.3123 53 -77.9084 54 -78.1192 55 -78.5054 56 -78.3133 57 -78.3167 58 -77.7993 59 -77.2212 60 -77.8040 61 -78.0761 62 -78.5645 63 -78.6033 64 -78.8031 65 -78.6298 66 -78.6451 67 -78.3947 68 -78.1400 69 -78.8228 70 -78.7258 71 -79.0805 72 -78.5708 73 -78.6700 74 -78.8672 75 -78.2009 76 -78.0833 77 -78.4131 78 -78.2215 79 -78.2414 80 -78.4404 81 -77.6668 82 -78.3490 83 -78.2878 84 -78.3512 85 -77.4807 86 -78.1921 87 -78.3544 88 -77.9689 89 -77.9382 90 -78.1988 91 -78.2351 92 -78.3123 93 -78.2008 94 -78.1192 95 -78.5054 96 -78.3079 97 -78.3133 98 -78.3167 99 -77.7993 100 -78.2208 101 -77.8040 102 -78.0761 103 -77.9384 104 -78.5645 105 -78.8543 106 -78.2765 107 -78.8564 108 -78.6033 109 -78.8031 110 -78.6298 111 -78.7774 112 -78.6451 113 -78.3947 114 -78.1400 115 -78.9295 116 -78.7258 117 -79.0805 118 -79.1484 119 -78.5708 120 -78.6700 121 -78.8672 122 -78.6542 123 -78.2009 124 -78.5825 125 -78.2215 126 -78.3490 127 -78.1921 128 -78.1988 129 -78.2008 130 -78.3079 131 -78.2208 132 -77.9384 133 -78.8543 134 -78.2765 135 -78.8564 136 -78.7774 137 -78.9295 138 -79.1484 139 -78.6542 140 -78.5825 141 -42.6103 142 -42.0744 143 -41.8691 144 -42.2482 145 -41.8652 146 -42.0805 147 -41.3983 148 -41.6453 149 -42.2955 150 -42.4479 151 -41.8197 152 -41.8371 153 -41.7871 154 -42.1784 155 -41.7493 156 -41.2938 157 -42.6103 158 -41.9575 159 -42.3469 160 -42.0744 161 -42.0363 162 -42.3634 163 -41.5663 164 -42.1262 165 -42.8403 166 -42.1475 167 -42.0820 168 -41.7677 169 -41.6717 170 -42.3231 171 -41.8691 172 -42.6339 173 -42.2482 174 -42.3072 175 -41.4032 176 -43.0287 177 -41.8016 178 -40.9269 179 -41.8652 180 -42.0805 181 -41.3983 182 -41.8613 183 -41.6453 184 -42.2955 185 -42.4479 186 -42.3509 187 -41.8197 188 -41.8371 189 -41.7871 190 -42.3714 191 -42.1784 192 -41.7493 193 -41.2938 194 -42.0844 195 -41.9575 196 -42.3469 197 -42.5264 198 -42.0363 199 -42.3634 200 -42.7980 201 -41.5663 202 -42.1262 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17.05568 -0.024084 0.066502 0.000641 6.73765 0.73069 13.26907 0.068396 -0.055463 0.004268 6.50720 7.37599 18.78276 -0.009385 -0.016456 -0.006428 0.80947 7.89886 19.52664 0.047396 -0.137784 -0.036979 1.07178 1.40963 17.46299 0.007092 0.013589 0.008079 4.25730 22.50441 17.73163 0.128563 -0.091712 -0.054775 -0.54472 24.40563 15.10062 0.011648 0.077008 -0.013484 7.79897 1.12134 17.39639 0.014561 -0.041674 0.032807 5.56395 5.15929 17.64425 -0.002585 0.036498 -0.038024 7.47140 13.18932 10.63340 0.087812 0.035580 0.001044 5.90146 12.99927 10.59823 0.004203 0.018754 -0.007848 1.62518 11.59833 11.65775 -0.001226 0.003465 0.034831 1.27586 11.73220 13.18294 -0.013088 -0.049697 0.039529 6.93303 7.09850 11.27015 0.005204 0.032759 -0.017104 0.80298 18.27747 14.06397 -0.006469 -0.050432 -0.001507 7.16299 0.43816 20.53225 -0.039001 -0.067103 -0.012195 7.65264 8.38796 11.84908 0.006839 -0.017670 -0.009301 0.05369 16.96237 13.60948 0.033482 -0.003898 -0.004040 7.64267 1.93089 20.96942 0.007733 0.012093 -0.008260 2.67518 7.73529 16.63722 -0.009829 0.036250 0.034548 5.00897 17.64992 8.80295 -0.014825 -0.007504 -0.002903 2.55650 5.39777 19.67495 0.045529 -0.029023 -0.002569 1.87410 8.29073 17.89068 -0.020507 0.054816 0.013533 6.41675 17.27995 8.27241 0.059916 0.036569 -0.025960 1.42201 5.25681 20.70295 -0.033026 -0.042700 0.018969 8.52596 0.45636 10.63340 0.087812 0.035580 0.001044 7.52071 10.75064 13.29823 0.039651 -0.011985 0.041241 -1.00451 15.10770 11.22496 -0.019625 0.055406 0.003883 6.95602 0.26632 10.59823 0.004203 0.018754 -0.007848 6.02164 10.94875 13.57107 -0.017323 -0.020863 0.018503 -0.15303 14.44054 12.40970 0.012833 -0.000418 0.065598 1.00890 8.56060 11.77927 0.022130 -0.031096 0.012907 6.72332 17.02976 13.83104 -0.003844 -0.005491 -0.002800 0.62962 1.07041 21.16102 -0.003292 0.058220 0.042357 1.14614 8.38225 13.33235 -0.001631 -0.003379 0.027977 6.29566 16.96514 12.31667 0.020273 -0.002583 0.003533 0.92394 2.52529 20.63704 0.006476 -0.079974 0.020501 2.11190 8.22990 8.93287 -0.001478 -0.007201 0.002359 2.58398 7.17113 7.86058 0.012763 0.000756 -0.008202 0.57062 24.33128 11.65775 -0.001226 0.003465 0.034831 5.72614 14.31252 13.75071 0.017742 -0.008873 0.005006 0.22130 24.46515 13.18294 -0.013088 -0.049697 0.039529 6.32260 12.85628 13.70937 -0.044977 -0.012059 0.015092 5.07152 19.26494 18.40155 0.010906 0.043992 -0.009137 -0.04602 21.41101 20.06698 0.033324 0.067844 0.009917 4.95824 20.87207 18.40225 0.002213 0.071934 0.054010 0.30887 19.81114 19.90090 -0.021397 0.037383 0.001040 5.87847 19.83146 11.27015 0.005204 0.032759 -0.017104 1.85754 5.54452 14.06397 -0.006469 -0.050432 -0.001507 6.10844 13.17111 20.53225 -0.039001 -0.067103 -0.012195 0.62591 14.90911 17.71363 0.035075 0.006269 0.033773 6.59808 21.12091 11.84908 0.006839 -0.017670 -0.009301 1.10825 4.22942 13.60948 0.033482 -0.003898 -0.004040 6.58811 14.66385 20.96942 0.007733 0.012093 -0.008260 -0.21425 14.28960 16.51287 0.002534 0.005675 -0.027518 1.62063 20.46824 16.63722 -0.009829 0.036250 0.034548 6.06353 4.91696 8.80295 -0.014825 -0.007504 -0.002903 1.50195 18.13072 19.67495 0.045529 -0.029023 -0.002569 4.37509 9.76291 17.43714 -0.169669 -0.133512 0.026354 0.81954 21.02369 17.89068 -0.020507 0.054816 0.013533 7.47131 4.54699 8.27241 0.059916 0.036569 -0.025960 0.36745 17.98976 20.70295 -0.033026 -0.042700 0.018969 5.30758 10.44118 18.46432 0.049308 0.049680 0.091779 6.46615 23.48360 13.29823 0.039651 -0.011985 0.041241 0.05005 2.37475 11.22496 -0.019625 0.055406 0.003883 -0.38818 11.64734 15.51156 -0.001012 -0.018603 -0.033114 4.96709 23.68170 13.57107 -0.017323 -0.020863 0.018503 0.90153 1.70759 12.40970 0.012833 -0.000418 0.065598 0.81077 12.60449 15.13594 -0.033549 -0.080793 0.002766 -0.04566 21.29355 11.77927 0.022130 -0.031096 0.012907 7.77788 4.29680 13.83104 -0.003844 -0.005491 -0.002800 -0.42494 13.80337 21.16102 -0.003292 0.058220 0.042357 6.62972 14.62607 16.78789 -0.018270 -0.033920 -0.007527 0.09158 21.11520 13.33235 -0.001631 -0.003379 0.027977 7.35022 4.23218 12.31667 0.020273 -0.002583 0.003533 -0.13062 15.25825 20.63704 0.006476 -0.079974 0.020501 6.28621 13.09284 16.95626 -0.004225 0.039520 0.024986 1.05734 20.96286 8.93287 -0.001478 -0.007201 0.002359 5.05895 17.51573 16.91255 0.034521 -0.003747 0.011227 1.52942 19.90409 7.86058 0.012763 0.000756 -0.008202 3.61782 18.03473 17.25077 -0.017321 0.018283 0.046790 6.78070 1.57956 13.75071 0.017742 -0.008873 0.005006 7.37716 0.12332 13.70937 -0.044977 -0.012059 0.015092 6.12608 6.53199 18.40155 0.010906 0.043992 -0.009137 1.00854 8.67805 20.06698 0.033324 0.067844 0.009917 6.01280 8.13912 18.40225 0.002213 0.071934 0.054010 1.36343 7.07819 19.90090 -0.021397 0.037383 0.001040 1.68047 2.17616 17.71363 0.035075 0.006269 0.033773 0.84031 1.55664 16.51287 0.002534 0.005675 -0.027518 3.32053 22.49587 17.43714 -0.169669 -0.133512 0.026354 4.25303 23.17413 18.46432 0.049308 0.049680 0.091779 -1.44274 24.38030 15.51156 -0.001012 -0.018603 -0.033114 -0.24379 25.33745 15.13594 -0.033549 -0.080793 0.002766 7.68428 1.89311 16.78789 -0.018270 -0.033920 -0.007527 7.34077 0.35988 16.95626 -0.004225 0.039520 0.024986 6.11350 4.78277 16.91255 0.034521 -0.003747 0.011227 4.67238 5.30177 17.25077 -0.017321 0.018283 0.046790 8.83673 7.91128 9.18942 0.002748 0.005147 0.000612 4.74718 9.93796 10.30937 -0.006176 0.004688 -0.003963 5.84501 6.63783 14.16225 -0.016481 0.008750 -0.014867 1.87267 19.04908 11.16615 0.014801 -0.011573 -0.005838 5.79598 2.57040 18.93215 0.013035 -0.009373 -0.026027 7.78217 20.64423 9.18942 0.002748 0.005147 0.000612 -0.76430 17.41976 16.68440 -0.004588 -0.007033 -0.007402 3.69262 22.67092 10.30937 -0.006176 0.004688 -0.003963 2.83137 15.66107 15.38890 -0.005315 0.013677 -0.018164 4.79045 19.37079 14.16225 -0.016481 0.008750 -0.014867 2.92723 6.31612 11.16615 0.014801 -0.011573 -0.005838 4.74142 15.30335 18.93215 0.013035 -0.009373 -0.026027 1.88264 12.68098 19.00335 0.021670 -0.003524 0.007651 0.29026 4.68680 16.68440 -0.004588 -0.007033 -0.007402 3.88592 2.92811 15.38890 -0.005315 0.013677 -0.018164 0.82808 25.41394 19.00335 0.021670 -0.003524 0.007651 1.64246 9.75276 10.32035 -0.007150 -0.018118 0.003483 7.74921 10.29383 11.20306 -0.036437 0.022946 0.009305 3.08626 5.99749 15.66168 -0.001771 0.009089 0.020206 4.65086 19.66622 9.62243 -0.000129 -0.008154 0.006511 2.86262 3.54904 18.36759 0.005529 -0.010669 0.024397 0.58790 22.48572 10.32035 -0.007150 -0.018118 0.003483 5.99177 16.20151 15.54939 -0.015197 -0.009678 -0.002955 6.69465 23.02679 11.20306 -0.036437 0.022946 0.009305 -0.11924 14.97437 14.49402 -0.018678 -0.008917 0.036405 2.03170 18.73044 15.66168 -0.001771 0.009089 0.020206 5.70542 6.93327 9.62243 -0.000129 -0.008154 0.006511 1.80806 16.28199 18.36759 0.005529 -0.010669 0.024397 4.63197 11.99131 20.05844 0.036162 -0.064356 -0.093794 7.04633 3.46856 15.54939 -0.015197 -0.009678 -0.002955 0.93532 2.24141 14.49402 -0.018678 -0.008917 0.036405 3.57741 24.72427 20.05844 0.036162 -0.064356 -0.093794 ----------------------------------------------------------------------------------- total drift: 0.048636 0.003294 0.025044 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1415995442 eV energy without entropy= -1372.1415995442 energy(sigma->0) = -1372.14159954 d Force = 0.1292895E-01[ 0.977E-03, 0.249E-01] d Energy = 0.1273455E-01 0.194E-03 d Force =-0.4722133E+02[-0.471E+02,-0.473E+02] d Ewald =-0.4722229E+02 0.960E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3693474E-02 (-0.4238587E+00) number of electron 1120.0000006 magnetization augmentation part 70.0750182 magnetization free energy = -0.135143001603E+04 energy without entropy= -0.135143001603E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9631549E-02 (-0.1021131E-01) number of electron 1120.0000006 magnetization augmentation part 70.0739670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 0.9080 free energy = -0.135143964758E+04 energy without entropy= -0.135143964758E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3395858E-03 (-0.2123505E-03) number of electron 1120.0000006 magnetization augmentation part 70.0742287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 1.0437 1.7756 free energy = -0.135143930799E+04 energy without entropy= -0.135143930799E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6192389E-04 (-0.1741803E-03) number of electron 1120.0000006 magnetization augmentation part 70.0745204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3028 2.0464 1.0133 0.8487 free energy = -0.135143924607E+04 energy without entropy= -0.135143924607E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.3085603E-05 (-0.2639619E-04) number of electron 1120.0000006 magnetization augmentation part 70.0743417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3369 2.4328 1.0536 1.0536 0.8076 free energy = -0.135143924915E+04 energy without entropy= -0.135143924915E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1197698E-04 (-0.9212991E-05) number of electron 1120.0000006 magnetization augmentation part 70.0743162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 2.4939 1.0602 1.0602 0.8904 0.8904 free energy = -0.135143926113E+04 energy without entropy= -0.135143926113E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.5047346E-05 (-0.4847948E-06) number of electron 1120.0000006 magnetization augmentation part 70.0743162 magnetization free energy = -0.135143926618E+04 energy without entropy= -0.135143926618E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2937 2 -42.7152 3 -43.2937 4 -42.7348 5 -42.8723 6 -42.8721 7 -42.7220 8 -42.7152 9 -42.6185 10 -42.7348 11 -42.8723 12 -42.9664 13 -42.8721 14 -42.7220 15 -42.6185 16 -42.9664 17 -98.0684 18 -98.7580 19 -98.7022 20 -98.1361 21 -98.0684 22 -98.4912 23 -98.7454 24 -98.7580 25 -98.7022 26 -98.1361 27 -98.6958 28 -98.4912 29 -98.7454 30 -98.5928 31 -98.6958 32 -98.5928 33 -77.6663 34 -77.9015 35 -77.9064 36 -77.2093 37 -78.8143 38 -77.6663 39 -78.0808 40 -78.4129 41 -78.2503 42 -78.4284 43 -77.6731 44 -78.2838 45 -78.3446 46 -77.4745 47 -78.3582 48 -77.9850 49 -77.9453 50 -77.9015 51 -78.2379 52 -78.3128 53 -77.9064 54 -78.1200 55 -78.5135 56 -78.3076 57 -78.3124 58 -77.8067 59 -77.2093 60 -77.8003 61 -78.0573 62 -78.5635 63 -78.6021 64 -78.8041 65 -78.6360 66 -78.6551 67 -78.4008 68 -78.1377 69 -78.8143 70 -78.7241 71 -79.0734 72 -78.5698 73 -78.6704 74 -78.8687 75 -78.2016 76 -78.0808 77 -78.4129 78 -78.2179 79 -78.2503 80 -78.4284 81 -77.6731 82 -78.3497 83 -78.2838 84 -78.3446 85 -77.4745 86 -78.1960 87 -78.3582 88 -77.9850 89 -77.9453 90 -78.2010 91 -78.2379 92 -78.3128 93 -78.1990 94 -78.1200 95 -78.5135 96 -78.3006 97 -78.3076 98 -78.3124 99 -77.8067 100 -78.2123 101 -77.8003 102 -78.0573 103 -77.9285 104 -78.5635 105 -78.8508 106 -78.2742 107 -78.8566 108 -78.6021 109 -78.8041 110 -78.6360 111 -78.7760 112 -78.6551 113 -78.4008 114 -78.1377 115 -78.9016 116 -78.7241 117 -79.0734 118 -79.1514 119 -78.5698 120 -78.6704 121 -78.8687 122 -78.6593 123 -78.2016 124 -78.5779 125 -78.2179 126 -78.3497 127 -78.1960 128 -78.2010 129 -78.1990 130 -78.3006 131 -78.2123 132 -77.9285 133 -78.8508 134 -78.2742 135 -78.8566 136 -78.7760 137 -78.9016 138 -79.1514 139 -78.6593 140 -78.5779 141 -42.5993 142 -42.0688 143 -41.8634 144 -42.2408 145 -41.8662 146 -42.0868 147 -41.4094 148 -41.6462 149 -42.2928 150 -42.4488 151 -41.8309 152 -41.8454 153 -41.7813 154 -42.1818 155 -41.7469 156 -41.2822 157 -42.5993 158 -41.9545 159 -42.3345 160 -42.0688 161 -42.0348 162 -42.3593 163 -41.5651 164 -42.1282 165 -42.8446 166 -42.1440 167 -42.0853 168 -41.7736 169 -41.6738 170 -42.3211 171 -41.8634 172 -42.6335 173 -42.2408 174 -42.3105 175 -41.4035 176 -43.0275 177 -41.7965 178 -40.9275 179 -41.8662 180 -42.0868 181 -41.4094 182 -41.8532 183 -41.6462 184 -42.2928 185 -42.4488 186 -42.3436 187 -41.8309 188 -41.8454 189 -41.7813 190 -42.3480 191 -42.1818 192 -41.7469 193 -41.2822 194 -42.0182 195 -41.9545 196 -42.3345 197 -42.5353 198 -42.0348 199 -42.3593 200 -42.8098 201 -41.5651 202 -42.1282 203 -42.8446 204 -42.1843 205 -42.1440 206 -42.0853 207 -41.7736 208 -41.9535 209 -41.6738 210 -42.1631 211 -42.3211 212 -42.1722 213 -42.6335 214 -42.3105 215 -41.4035 216 -43.0275 217 -41.7965 218 -40.9275 219 -41.8532 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-0.049506 1.07246 1.40927 17.46295 0.015438 0.033663 -0.013987 4.25015 22.50511 17.73094 0.143047 -0.058246 -0.025754 -0.54460 24.40567 15.10029 0.029161 0.042675 -0.025396 7.79982 1.12078 17.39700 0.007400 -0.050313 0.029313 5.56456 5.16133 17.64428 0.006831 0.037885 -0.030481 7.47247 13.18945 10.63323 0.069121 0.034817 -0.000751 5.90096 12.99981 10.59944 0.016155 0.014513 -0.006248 1.62474 11.59840 11.65852 0.003298 0.014701 0.044498 1.27685 11.73161 13.18407 -0.002501 -0.034817 0.025961 6.93407 7.10029 11.27029 0.001758 0.028542 -0.019074 0.80295 18.27630 14.06317 0.003516 -0.039805 0.007691 7.16464 0.43687 20.53391 -0.030681 -0.053655 -0.015038 7.65311 8.38890 11.85016 0.009862 -0.009814 -0.010571 0.05508 16.96167 13.60765 0.031649 0.002750 -0.007727 7.64367 1.93186 20.96975 0.002287 0.006601 -0.011787 2.67733 7.73771 16.64091 -0.013347 0.016552 0.028039 5.00799 17.64941 8.80395 -0.027958 0.003918 0.001774 2.55730 5.39606 19.67611 0.039083 -0.016664 0.010133 1.87279 8.29487 17.89237 -0.010784 0.046510 0.011498 6.41511 17.28072 8.27185 0.022355 0.012969 -0.017928 1.42063 5.25565 20.70235 -0.011558 -0.024009 0.013190 8.52703 0.45649 10.63323 0.069121 0.034817 -0.000751 7.52228 10.75202 13.29944 0.025253 -0.008449 0.049572 -1.00646 15.10701 11.22617 -0.002501 0.048522 0.007343 6.95551 0.26686 10.59944 0.016155 0.014513 -0.006248 6.02194 10.94740 13.57219 -0.012798 -0.019418 0.012276 -0.15477 14.44021 12.41155 0.013956 0.000402 0.075601 1.01151 8.55967 11.77897 0.020450 -0.028414 0.013533 6.72350 17.03000 13.83102 -0.006282 -0.008365 0.003288 0.63061 1.07108 21.16245 -0.007945 0.049024 0.045722 1.14441 8.38162 13.33312 -0.005061 -0.010663 0.010272 6.29552 16.96505 12.31693 0.022008 -0.002618 0.002139 0.92505 2.52450 20.63707 0.008291 -0.072273 0.018909 2.11209 8.22967 8.93298 -0.002402 -0.002217 0.003711 2.58257 7.17140 7.85952 0.006823 0.001760 -0.000387 0.57018 24.33135 11.65852 0.003298 0.014701 0.044498 5.72735 14.31231 13.74959 0.018391 -0.004232 0.012029 0.22229 24.46456 13.18407 -0.002501 -0.034817 0.025961 6.32089 12.85482 13.71092 -0.023467 -0.026793 0.029110 5.07188 19.27058 18.39921 0.009113 0.041770 -0.007749 -0.04396 21.41023 20.06571 0.033428 0.060823 0.010321 4.96022 20.87836 18.40544 -0.006814 0.084579 0.045003 0.31047 19.80944 19.90150 -0.010067 0.028732 0.005976 5.87951 19.83324 11.27029 0.001758 0.028542 -0.019074 1.85751 5.54335 14.06317 0.003516 -0.039805 0.007691 6.11008 13.16983 20.53391 -0.030681 -0.053655 -0.015038 0.62784 14.90841 17.71436 0.023906 -0.008057 0.030372 6.59855 21.12186 11.85016 0.009862 -0.009814 -0.010571 1.10964 4.22871 13.60765 0.031649 0.002750 -0.007727 6.58911 14.66482 20.96975 0.002287 0.006601 -0.011787 -0.21306 14.29059 16.51227 0.006628 0.001248 -0.006330 1.62278 20.47067 16.64091 -0.013347 0.016552 0.028039 6.06255 4.91645 8.80395 -0.027958 0.003918 0.001774 1.50274 18.12901 19.67611 0.039083 -0.016664 0.010133 4.37080 9.74276 17.42723 -0.140224 -0.114307 0.065363 0.81823 21.02783 17.89237 -0.010784 0.046510 0.011498 7.46967 4.54777 8.27185 0.022355 0.012969 -0.017928 0.36607 17.98861 20.70235 -0.011558 -0.024009 0.013190 5.28703 10.45043 18.45934 0.026436 -0.013455 0.029578 6.46772 23.48497 13.29944 0.025253 -0.008449 0.049572 0.04810 2.37406 11.22617 -0.002501 0.048522 0.007343 -0.38701 11.64700 15.51195 -0.028640 -0.016831 -0.022356 4.96738 23.68035 13.57219 -0.012798 -0.019418 0.012276 0.89979 1.70726 12.41155 0.013956 0.000402 0.075601 0.81272 12.60296 15.13943 -0.024357 -0.047537 0.000533 -0.04305 21.29263 11.77897 0.020450 -0.028414 0.013533 7.77805 4.29705 13.83102 -0.006282 -0.008365 0.003288 -0.42395 13.80404 21.16245 -0.007945 0.049024 0.045722 6.62926 14.62442 16.78819 -0.014783 -0.009702 -0.016449 0.08985 21.11457 13.33312 -0.005061 -0.010663 0.010272 7.35008 4.23210 12.31693 0.022008 -0.002618 0.002139 -0.12951 15.25746 20.63707 0.008291 -0.072273 0.018909 6.28637 13.09316 16.95646 -0.008550 0.024085 0.028477 1.05753 20.96263 8.93298 -0.002402 -0.002217 0.003711 5.05851 17.51580 16.91279 0.031401 -0.001340 0.009960 1.52801 19.90436 7.85952 0.006823 0.001760 -0.000387 3.61819 18.03704 17.25199 -0.023857 0.016559 0.039239 6.78191 1.57936 13.74959 0.018391 -0.004232 0.012029 7.37545 0.12187 13.71092 -0.023467 -0.026793 0.029110 6.12643 6.53763 18.39921 0.009113 0.041770 -0.007749 1.01060 8.67727 20.06571 0.033428 0.060823 0.010321 6.01478 8.14541 18.40544 -0.006814 0.084579 0.045003 1.36503 7.07649 19.90150 -0.010067 0.028732 0.005976 1.68240 2.17545 17.71436 0.023906 -0.008057 0.030372 0.84150 1.55764 16.51227 0.006628 0.001248 -0.006330 3.31624 22.47571 17.42723 -0.140224 -0.114307 0.065363 4.23247 23.18339 18.45934 0.026436 -0.013455 0.029578 -1.44157 24.37995 15.51195 -0.028640 -0.016831 -0.022356 -0.24184 25.33591 15.13943 -0.024357 -0.047537 0.000533 7.68382 1.89147 16.78819 -0.014783 -0.009702 -0.016449 7.34093 0.36021 16.95646 -0.008550 0.024085 0.028477 6.11306 4.78284 16.91279 0.031401 -0.001340 0.009960 4.67275 5.30408 17.25199 -0.023857 0.016559 0.039239 8.83541 7.91244 9.18975 0.004966 0.006521 0.001309 4.74593 9.93792 10.30665 -0.004731 0.006520 -0.001463 5.84508 6.63920 14.16080 -0.018196 0.004181 -0.011154 1.87258 19.04849 11.16711 0.016328 -0.012000 -0.006772 5.79808 2.57020 18.93153 0.012498 -0.008261 -0.026658 7.78085 20.64539 9.18975 0.004966 0.006521 0.001309 -0.76445 17.41897 16.68421 -0.002990 -0.006410 -0.008891 3.69137 22.67087 10.30665 -0.004731 0.006520 -0.001463 2.83035 15.66029 15.38907 -0.003121 0.019442 -0.020141 4.79052 19.37215 14.16080 -0.018196 0.004181 -0.011154 2.92714 6.31554 11.16711 0.016328 -0.012000 -0.006772 4.74352 15.30316 18.93153 0.012498 -0.008261 -0.026658 1.88287 12.67967 19.00192 0.026221 -0.000127 0.012682 0.29011 4.68602 16.68421 -0.002990 -0.006410 -0.008891 3.88490 2.92733 15.38907 -0.003121 0.019442 -0.020141 0.82832 25.41262 19.00192 0.026221 -0.000127 0.012682 1.64218 9.75340 10.32042 -0.007807 -0.020334 0.004258 7.74780 10.29432 11.20235 -0.035643 0.024425 0.011478 3.08486 5.99902 15.66392 0.000406 0.007256 0.019820 4.65070 19.66662 9.62338 0.000379 -0.010534 0.005202 2.86522 3.54590 18.36930 -0.000828 -0.006758 0.022676 0.58763 22.48635 10.32042 -0.007807 -0.020334 0.004258 5.99079 16.20074 15.54927 -0.013493 -0.010333 -0.000867 6.69324 23.02728 11.20235 -0.035643 0.024425 0.011478 -0.11930 14.97447 14.49334 -0.019896 -0.007148 0.043829 2.03030 18.73197 15.66392 0.000406 0.007256 0.019820 5.70526 6.93367 9.62338 0.000379 -0.010534 0.005202 1.81066 16.27886 18.36930 -0.000828 -0.006758 0.022676 4.63433 11.98297 20.05267 0.042556 -0.054737 -0.093136 7.04535 3.46779 15.54927 -0.013493 -0.010333 -0.000867 0.93526 2.24151 14.49334 -0.019896 -0.007148 0.043829 3.57977 24.71593 20.05267 0.042556 -0.054737 -0.093136 ----------------------------------------------------------------------------------- total drift: 0.045240 0.021008 0.021902 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1557887088 eV energy without entropy= -1372.1557887088 energy(sigma->0) = -1372.15578871 d Force = 0.1401705E-01[ 0.111E-01, 0.169E-01] d Energy = 0.1418916E-01-0.172E-03 d Force =-0.3490422E+02[-0.349E+02,-0.349E+02] d Ewald =-0.3490410E+02-0.123E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014189 1 .order -0.014017 -0.016934 -0.011100 (g-gl).g = 0.957E-01 g.g = 0.743E-01 gl.gl = 0.855E-01 g(Force) = 0.743E-01 g(Stress)= 0.000E+00 ortho = 0.249E-02 gamma = 1.11911 trial = 0.21964 opt step = 0.51498 (harmonic = 0.63756) maximal distance =0.02170325 next E = -1372.163670 (d E = -0.02207) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.8833256E-02 (-0.7637456E+00) number of electron 1120.0000005 magnetization augmentation part 70.0768717 magnetization free energy = -0.135143042788E+04 energy without entropy= -0.135143042788E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1737234E-01 (-0.1847374E-01) number of electron 1120.0000005 magnetization augmentation part 70.0755800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9060 0.9060 free energy = -0.135144780021E+04 energy without entropy= -0.135144780021E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.6570319E-03 (-0.3871832E-03) number of electron 1120.0000005 magnetization augmentation part 70.0758348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 1.0440 1.7698 free energy = -0.135144714318E+04 energy without entropy= -0.135144714318E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1464925E-03 (-0.3210166E-03) number of electron 1120.0000005 magnetization augmentation part 70.0761552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2989 2.0385 1.0080 0.8502 free energy = -0.135144699669E+04 energy without entropy= -0.135144699669E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9642783E-05 (-0.4792313E-04) number of electron 1120.0000005 magnetization augmentation part 70.0759784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 2.4301 1.0506 1.0506 0.8097 free energy = -0.135144698705E+04 energy without entropy= -0.135144698705E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1091353E-04 (-0.1787088E-04) number of electron 1120.0000005 magnetization augmentation part 70.0759593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 2.4934 0.8920 0.8920 1.0539 1.0539 free energy = -0.135144699796E+04 energy without entropy= -0.135144699796E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.3076333E-05 (-0.1174243E-05) number of electron 1120.0000005 magnetization augmentation part 70.0759593 magnetization free energy = -0.135144700103E+04 energy without entropy= -0.135144700103E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2916 2 -42.7120 3 -43.2916 4 -42.7380 5 -42.8705 6 -42.8764 7 -42.7206 8 -42.7120 9 -42.6182 10 -42.7380 11 -42.8705 12 -42.9635 13 -42.8764 14 -42.7206 15 -42.6182 16 -42.9635 17 -98.0677 18 -98.7594 19 -98.7016 20 -98.1380 21 -98.0677 22 -98.4904 23 -98.7426 24 -98.7594 25 -98.7016 26 -98.1380 27 -98.6961 28 -98.4904 29 -98.7426 30 -98.5856 31 -98.6961 32 -98.5856 33 -77.6659 34 -77.9140 35 -77.9054 36 -77.1946 37 -78.8043 38 -77.6659 39 -78.0782 40 -78.4132 41 -78.2630 42 -78.4144 43 -77.6789 44 -78.2789 45 -78.3378 46 -77.4630 47 -78.3638 48 -78.0092 49 -77.9526 50 -77.9140 51 -78.2426 52 -78.3141 53 -77.9054 54 -78.1218 55 -78.5251 56 -78.3004 57 -78.3084 58 -77.8141 59 -77.1946 60 -77.7959 61 -78.0322 62 -78.5639 63 -78.6011 64 -78.8051 65 -78.6411 66 -78.6700 67 -78.4119 68 -78.1334 69 -78.8043 70 -78.7229 71 -79.0650 72 -78.5693 73 -78.6705 74 -78.8676 75 -78.2044 76 -78.0782 77 -78.4132 78 -78.2140 79 -78.2630 80 -78.4144 81 -77.6789 82 -78.3514 83 -78.2789 84 -78.3378 85 -77.4630 86 -78.2025 87 -78.3638 88 -78.0092 89 -77.9526 90 -78.2049 91 -78.2426 92 -78.3141 93 -78.1975 94 -78.1218 95 -78.5251 96 -78.2910 97 -78.3004 98 -78.3084 99 -77.8141 100 -78.2012 101 -77.7959 102 -78.0322 103 -77.9153 104 -78.5639 105 -78.8468 106 -78.2712 107 -78.8574 108 -78.6011 109 -78.8050 110 -78.6411 111 -78.7730 112 -78.6700 113 -78.4119 114 -78.1334 115 -78.8605 116 -78.7229 117 -79.0650 118 -79.1571 119 -78.5693 120 -78.6705 121 -78.8676 122 -78.6649 123 -78.2044 124 -78.5703 125 -78.2140 126 -78.3514 127 -78.2025 128 -78.2049 129 -78.1975 130 -78.2910 131 -78.2012 132 -77.9153 133 -78.8468 134 -78.2712 135 -78.8574 136 -78.7730 137 -78.8605 138 -79.1571 139 -78.6649 140 -78.5703 141 -42.5862 142 -42.0630 143 -41.8578 144 -42.2328 145 -41.8683 146 -42.0945 147 -41.4212 148 -41.6478 149 -42.2886 150 -42.4458 151 -41.8471 152 -41.8598 153 -41.7720 154 -42.1878 155 -41.7471 156 -41.2646 157 -42.5862 158 -41.9514 159 -42.3195 160 -42.0630 161 -42.0339 162 -42.3547 163 -41.5644 164 -42.1297 165 -42.8465 166 -42.1399 167 -42.0892 168 -41.7781 169 -41.6785 170 -42.3204 171 -41.8578 172 -42.6333 173 -42.2328 174 -42.3158 175 -41.4040 176 -43.0270 177 -41.7895 178 -40.9287 179 -41.8683 180 -42.0945 181 -41.4212 182 -41.8407 183 -41.6478 184 -42.2886 185 -42.4458 186 -42.3326 187 -41.8471 188 -41.8598 189 -41.7720 190 -42.3047 191 -42.1878 192 -41.7471 193 -41.2646 194 -41.9238 195 -41.9514 196 -42.3195 197 -42.5492 198 -42.0339 199 -42.3547 200 -42.8275 201 -41.5644 202 -42.1297 203 -42.8465 204 -42.1950 205 -42.1399 206 -42.0892 207 -41.7781 208 -41.9589 209 -41.6785 210 -42.1562 211 -42.3204 212 -42.1687 213 -42.6333 214 -42.3158 215 -41.4040 216 -43.0270 217 -41.7895 218 -40.9287 219 -41.8407 220 -42.3326 221 -42.3047 222 -41.9238 223 -42.5492 224 -42.8275 225 -42.1950 226 -41.9589 227 -42.1562 228 -42.1687 229 -39.1643 230 -38.5686 231 -38.7398 232 -38.7049 233 -38.8142 234 -39.1643 235 -38.9824 236 -38.5686 237 -38.7615 238 -38.7398 239 -38.7049 240 -38.8142 241 -38.8041 242 -38.9824 243 -38.7615 244 -38.8041 245 -96.5075 246 -96.3873 247 -97.0003 248 -96.6610 249 -96.7578 250 -96.5075 251 -97.3852 252 -96.3873 253 -97.1577 254 -97.0003 255 -96.6610 256 -96.7578 257 -96.1563 258 -97.3852 259 -97.1577 260 -96.1563 E-fermi : -3.4609 XC(G=0): -4.1961 alpha+bet : -3.4415 Fermi energy: -3.4608682927 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8706 2.00000 2 -31.8706 2.00000 3 -31.7039 2.00000 4 -31.7039 2.00000 5 -31.5428 2.00000 6 -31.5428 2.00000 7 -31.5319 2.00000 8 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16.64587 -0.018486 -0.010842 0.019357 5.00666 17.64872 8.80529 -0.045778 0.019556 0.008362 2.55837 5.39376 19.67767 0.030277 -0.000091 0.027337 1.87103 8.30045 17.89463 0.003259 0.035512 0.008017 6.41291 17.28177 8.27109 -0.027692 -0.018573 -0.007075 1.41878 5.25410 20.70153 0.016713 0.000341 0.006151 8.52847 0.45666 10.63299 0.043398 0.033763 -0.002990 7.52440 10.75387 13.30106 0.005583 -0.003610 0.060979 -1.00908 15.10608 11.22781 0.020731 0.039007 0.012268 6.95484 0.26758 10.60107 0.032133 0.008918 -0.004162 6.02234 10.94558 13.57371 -0.005890 -0.017471 0.004509 -0.15711 14.43976 12.41404 0.015388 0.001538 0.089594 1.01502 8.55842 11.77856 0.017788 -0.024761 0.014556 6.72373 17.03032 13.83099 -0.009853 -0.012380 0.012196 0.63193 1.07199 21.16437 -0.014496 0.037110 0.050336 1.14209 8.38077 13.33415 -0.009475 -0.020845 -0.014193 6.29534 16.96494 12.31727 0.024359 -0.002377 0.000766 0.92654 2.52344 20.63711 0.010419 -0.061567 0.016729 2.11235 8.22937 8.93313 -0.003753 0.004456 0.005525 2.58067 7.17176 7.85809 -0.001328 0.003345 0.010245 0.56960 24.33145 11.65956 0.009171 0.029857 0.057788 5.72898 14.31204 13.74807 0.019295 0.001867 0.021377 0.22361 24.46377 13.18560 0.011803 -0.014824 0.007557 6.31858 12.85287 13.71302 0.005045 -0.046311 0.047988 5.07235 19.27816 18.39606 0.006636 0.038787 -0.005680 -0.04118 21.40918 20.06401 0.033538 0.051577 0.011390 4.96289 20.88682 18.40972 -0.018837 0.101128 0.033530 0.31262 19.80716 19.90229 0.005675 0.015701 0.013635 5.88092 19.83564 11.27049 -0.003009 0.022598 -0.021180 1.85748 5.54177 14.06210 0.017159 -0.025358 0.020540 6.11229 13.16810 20.53616 -0.018024 -0.034018 -0.018423 0.63044 14.90746 17.71534 0.008966 -0.026815 0.026172 6.59917 21.12313 11.85161 0.013763 0.000633 -0.012002 1.11152 4.22776 13.60518 0.029406 0.011560 -0.012678 6.59045 14.66612 20.97021 -0.004873 -0.000680 -0.016586 -0.21146 14.29193 16.51148 0.011928 -0.004743 0.023068 1.62567 20.47392 16.64587 -0.018486 -0.010842 0.019357 6.06122 4.91577 8.80529 -0.045778 0.019556 0.008362 1.50381 18.12672 19.67767 0.030277 -0.000091 0.027337 4.36504 9.71566 17.41391 -0.069699 -0.082728 0.130626 0.81647 21.03340 17.89463 0.003259 0.035512 0.008017 7.46747 4.54882 8.27109 -0.027692 -0.018573 -0.007075 0.36422 17.98705 20.70153 0.016713 0.000341 0.006151 5.25940 10.46288 18.45265 0.000307 -0.108663 -0.059378 6.46984 23.48682 13.30106 0.005583 -0.003610 0.060979 0.04548 2.37313 11.22781 0.020731 0.039007 0.012268 -0.38544 11.64654 15.51247 -0.065773 -0.014518 -0.007537 4.96779 23.67854 13.57371 -0.005890 -0.017471 0.004509 0.89745 1.70681 12.41404 0.015388 0.001538 0.089594 0.81534 12.60090 15.14412 -0.012596 -0.003528 -0.001924 -0.03954 21.29138 11.77856 0.017788 -0.024761 0.014556 7.77829 4.29737 13.83099 -0.009853 -0.012380 0.012196 -0.42263 13.80494 21.16437 -0.014496 0.037110 0.050336 6.62863 14.62222 16.78859 -0.010283 0.022888 -0.028360 0.08753 21.11373 13.33415 -0.009475 -0.020845 -0.014193 7.34990 4.23199 12.31727 0.024359 -0.002377 0.000766 -0.12802 15.25640 20.63711 0.010419 -0.061567 0.016729 6.28659 13.09360 16.95673 -0.014042 0.004096 0.033847 1.05779 20.96232 8.93313 -0.003753 0.004456 0.005525 5.05791 17.51590 16.91311 0.026935 0.002076 0.008689 1.52611 19.90472 7.85809 -0.001328 0.003345 0.010245 3.61870 18.04014 17.25362 -0.032720 0.014081 0.029238 6.78354 1.57908 13.74807 0.019295 0.001867 0.021377 7.37314 0.11991 13.71302 0.005045 -0.046311 0.047988 6.12691 6.54521 18.39606 0.006636 0.038787 -0.005680 1.01338 8.67623 20.06401 0.033538 0.051577 0.011390 6.01744 8.15386 18.40972 -0.018837 0.101128 0.033530 1.36718 7.07421 19.90229 0.005675 0.015701 0.013635 1.68500 2.17451 17.71534 0.008966 -0.026815 0.026172 0.84309 1.55897 16.51148 0.011928 -0.004743 0.023068 3.31048 22.44861 17.41391 -0.069699 -0.082728 0.130626 4.20484 23.19584 18.45265 0.000307 -0.108663 -0.059378 -1.43999 24.37949 15.51247 -0.065773 -0.014518 -0.007537 -0.23922 25.33385 15.14412 -0.012596 -0.003528 -0.001924 7.68319 1.88926 16.78859 -0.010283 0.022888 -0.028360 7.34115 0.36065 16.95673 -0.014042 0.004096 0.033847 6.11247 4.78294 16.91311 0.026935 0.002076 0.008689 4.67326 5.30718 17.25362 -0.032720 0.014081 0.029238 8.83363 7.91399 9.19020 0.007534 0.008518 0.002168 4.74424 9.93786 10.30299 -0.002424 0.007967 0.002034 5.84516 6.64103 14.15885 -0.019850 -0.001891 -0.005154 1.87247 19.04771 11.16840 0.019200 -0.012867 -0.006301 5.80090 2.56994 18.93070 0.011222 -0.007046 -0.028459 7.77907 20.64695 9.19020 0.007534 0.008518 0.002168 -0.76466 17.41792 16.68395 -0.002030 -0.007127 -0.010454 3.68969 22.67081 10.30299 -0.002424 0.007967 0.002034 2.82897 15.65924 15.38929 -0.000013 0.027463 -0.023161 4.79060 19.37398 14.15885 -0.019850 -0.001891 -0.005154 2.92702 6.31476 11.16840 0.019200 -0.012867 -0.006301 4.74635 15.30289 18.93070 0.011222 -0.007046 -0.028459 1.88320 12.67791 19.00001 0.031769 0.003508 0.019305 0.28989 4.68497 16.68395 -0.002030 -0.007127 -0.010454 3.88353 2.92628 15.38929 -0.000013 0.027463 -0.023161 0.82864 25.41086 19.00001 0.031769 0.003508 0.019305 1.64181 9.75425 10.32050 -0.008771 -0.021843 0.006190 7.74590 10.29498 11.20140 -0.034939 0.025282 0.014570 3.08298 6.00107 15.66693 0.001067 0.004545 0.017768 4.65048 19.66716 9.62466 0.002629 -0.013626 0.003067 2.86871 3.54169 18.37160 -0.008751 0.000704 0.021734 0.58726 22.48720 10.32050 -0.008771 -0.021843 0.006190 5.98947 16.19970 15.54911 -0.010318 -0.010088 0.002415 6.69134 23.02794 11.20140 -0.034939 0.025282 0.014570 -0.11939 14.97460 14.49243 -0.021601 -0.005049 0.053228 2.02842 18.73403 15.66693 0.001067 0.004545 0.017768 5.70504 6.93421 9.62466 0.002629 -0.013626 0.003067 1.81415 16.27465 18.37160 -0.008751 0.000704 0.021734 4.63749 11.97177 20.04492 0.048131 -0.044357 -0.093584 7.04403 3.46675 15.54911 -0.010318 -0.010088 0.002415 0.93517 2.24165 14.49243 -0.021601 -0.005049 0.053228 3.58293 24.70472 20.04492 0.048131 -0.044357 -0.093584 ----------------------------------------------------------------------------------- total drift: 0.068291 0.040310 0.001148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1652788724 eV energy without entropy= -1372.1652788724 energy(sigma->0) = -1372.16527887 d Force = 0.9325519E-02[ 0.373E-02, 0.149E-01] d Energy = 0.9490164E-02-0.165E-03 d Force =-0.4679948E+02[-0.467E+02,-0.469E+02] d Ewald =-0.4679906E+02-0.423E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1838290E-02 (-0.8447503E-01) number of electron 1120.0000004 magnetization augmentation part 70.0763879 magnetization free energy = -0.135144515967E+04 energy without entropy= -0.135144515967E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1939146E-02 (-0.2061899E-02) number of electron 1120.0000004 magnetization augmentation part 70.0759696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9031 0.9031 free energy = -0.135144709881E+04 energy without entropy= -0.135144709881E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.7330677E-04 (-0.4373956E-04) number of electron 1120.0000004 magnetization augmentation part 70.0762470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3985 1.0443 1.7527 free energy = -0.135144702551E+04 energy without entropy= -0.135144702551E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1148692E-04 (-0.3562793E-04) number of electron 1120.0000004 magnetization augmentation part 70.0763996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2974 2.0305 1.0103 0.8512 free energy = -0.135144701402E+04 energy without entropy= -0.135144701402E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.3022913E-05 (-0.5208540E-05) number of electron 1120.0000004 magnetization augmentation part 70.0763996 magnetization free energy = -0.135144701704E+04 energy without entropy= -0.135144701704E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2906 2 -42.7110 3 -43.2906 4 -42.7391 5 -42.8698 6 -42.8776 7 -42.7199 8 -42.7110 9 -42.6178 10 -42.7391 11 -42.8698 12 -42.9621 13 -42.8776 14 -42.7199 15 -42.6178 16 -42.9621 17 -98.0672 18 -98.7599 19 -98.7015 20 -98.1385 21 -98.0672 22 -98.4901 23 -98.7415 24 -98.7599 25 -98.7015 26 -98.1385 27 -98.6960 28 -98.4901 29 -98.7415 30 -98.5828 31 -98.6960 32 -98.5828 33 -77.6657 34 -77.9180 35 -77.9046 36 -77.1894 37 -78.8008 38 -77.6657 39 -78.0768 40 -78.4132 41 -78.2670 42 -78.4096 43 -77.6805 44 -78.2772 45 -78.3363 46 -77.4592 47 -78.3661 48 -78.0175 49 -77.9553 50 -77.9180 51 -78.2440 52 -78.3142 53 -77.9046 54 -78.1226 55 -78.5285 56 -78.2980 57 -78.3072 58 -77.8163 59 -77.1894 60 -77.7946 61 -78.0237 62 -78.5637 63 -78.6007 64 -78.8050 65 -78.6429 66 -78.6740 67 -78.4157 68 -78.1315 69 -78.8008 70 -78.7220 71 -79.0622 72 -78.5692 73 -78.6705 74 -78.8671 75 -78.2056 76 -78.0768 77 -78.4132 78 -78.2130 79 -78.2670 80 -78.4096 81 -77.6805 82 -78.3519 83 -78.2772 84 -78.3363 85 -77.4592 86 -78.2037 87 -78.3661 88 -78.0175 89 -77.9553 90 -78.2066 91 -78.2440 92 -78.3142 93 -78.1961 94 -78.1226 95 -78.5285 96 -78.2878 97 -78.2980 98 -78.3072 99 -77.8163 100 -78.1970 101 -77.7946 102 -78.0237 103 -77.9103 104 -78.5637 105 -78.8453 106 -78.2696 107 -78.8579 108 -78.6007 109 -78.8050 110 -78.6429 111 -78.7718 112 -78.6740 113 -78.4157 114 -78.1315 115 -78.8467 116 -78.7220 117 -79.0622 118 -79.1589 119 -78.5692 120 -78.6705 121 -78.8671 122 -78.6661 123 -78.2056 124 -78.5678 125 -78.2130 126 -78.3519 127 -78.2038 128 -78.2066 129 -78.1961 130 -78.2878 131 -78.1970 132 -77.9103 133 -78.8453 134 -78.2696 135 -78.8579 136 -78.7718 137 -78.8467 138 -79.1589 139 -78.6661 140 -78.5678 141 -42.5816 142 -42.0607 143 -41.8558 144 -42.2300 145 -41.8690 146 -42.0968 147 -41.4249 148 -41.6484 149 -42.2870 150 -42.4447 151 -41.8521 152 -41.8650 153 -41.7687 154 -42.1897 155 -41.7474 156 -41.2587 157 -42.5816 158 -41.9501 159 -42.3145 160 -42.0607 161 -42.0333 162 -42.3531 163 -41.5642 164 -42.1299 165 -42.8470 166 -42.1385 167 -42.0902 168 -41.7795 169 -41.6804 170 -42.3206 171 -41.8558 172 -42.6329 173 -42.2300 174 -42.3174 175 -41.4034 176 -43.0267 177 -41.7867 178 -40.9293 179 -41.8690 180 -42.0968 181 -41.4249 182 -41.8363 183 -41.6484 184 -42.2870 185 -42.4447 186 -42.3286 187 -41.8521 188 -41.8650 189 -41.7687 190 -42.2876 191 -42.1897 192 -41.7474 193 -41.2587 194 -41.8907 195 -41.9501 196 -42.3145 197 -42.5537 198 -42.0333 199 -42.3531 200 -42.8332 201 -41.5642 202 -42.1299 203 -42.8470 204 -42.1981 205 -42.1385 206 -42.0902 207 -41.7795 208 -41.9602 209 -41.6804 210 -42.1535 211 -42.3206 212 -42.1673 213 -42.6329 214 -42.3174 215 -41.4034 216 -43.0267 217 -41.7867 218 -40.9293 219 -41.8363 220 -42.3286 221 -42.2876 222 -41.8907 223 -42.5537 224 -42.8332 225 -42.1981 226 -41.9602 227 -42.1535 228 -42.1673 229 -39.1655 230 -38.5683 231 -38.7379 232 -38.7042 233 -38.8130 234 -39.1655 235 -38.9832 236 -38.5683 237 -38.7589 238 -38.7379 239 -38.7042 240 -38.8130 241 -38.8022 242 -38.9832 243 -38.7589 244 -38.8022 245 -96.5078 246 -96.3858 247 -96.9984 248 -96.6618 249 -96.7572 250 -96.5078 251 -97.3829 252 -96.3858 253 -97.1568 254 -96.9984 255 -96.6618 256 -96.7572 257 -96.1570 258 -97.3829 259 -97.1568 260 -96.1570 E-fermi : -3.4603 XC(G=0): -4.1965 alpha+bet : -3.4415 Fermi energy: -3.4602647272 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8718 2.00000 2 -31.8718 2.00000 3 -31.7047 2.00000 4 -31.7047 2.00000 5 -31.5414 2.00000 6 -31.5414 2.00000 7 -31.5302 2.00000 8 -31.5302 2.00000 9 -31.4941 2.00000 10 -31.4941 2.00000 11 -31.4649 2.00000 12 -31.4649 2.00000 13 -31.4206 2.00000 14 -31.4206 2.00000 15 -31.2883 2.00000 16 -31.2883 2.00000 17 -27.1772 2.00000 18 -27.1772 2.00000 19 -27.1544 2.00000 20 -27.1544 2.00000 21 -27.0433 2.00000 22 -27.0433 2.00000 23 -27.0398 2.00000 24 -27.0398 2.00000 25 -27.0093 2.00000 26 -27.0092 2.00000 27 -26.8318 2.00000 28 -26.8318 2.00000 29 -26.4889 2.00000 30 -26.4889 2.00000 31 -26.4191 2.00000 32 -26.4191 2.00000 33 -23.8443 2.00000 34 -23.8443 2.00000 35 -23.7082 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0.037637 0.007294 -0.003515 6.02248 10.94498 13.57422 -0.003736 -0.016908 0.001888 -0.15789 14.43961 12.41487 0.016059 0.001907 0.093854 1.01619 8.55801 11.77843 0.016987 -0.023717 0.015081 6.72380 17.03043 13.83098 -0.010982 -0.013834 0.015043 0.63237 1.07229 21.16501 -0.016712 0.033082 0.051690 1.14131 8.38049 13.33449 -0.011000 -0.024348 -0.022407 6.29528 16.96491 12.31738 0.025159 -0.002316 0.000356 0.92703 2.52309 20.63713 0.011288 -0.057939 0.016092 2.11244 8.22926 8.93318 -0.004130 0.006777 0.006164 2.58003 7.17188 7.85762 -0.003712 0.003937 0.013771 0.56940 24.33148 11.65991 0.011150 0.034672 0.062002 5.72952 14.31195 13.74757 0.019654 0.003572 0.024305 0.22405 24.46351 13.18611 0.016503 -0.008276 0.001683 6.31782 12.85222 13.71372 0.014395 -0.052767 0.054297 5.07251 19.28068 18.39502 0.005858 0.037632 -0.004939 -0.04026 21.40884 20.06345 0.033526 0.048153 0.011474 4.96377 20.88963 18.41115 -0.022700 0.106188 0.030033 0.31334 19.80640 19.90255 0.011005 0.011148 0.016205 5.88139 19.83644 11.27056 -0.004413 0.020705 -0.021684 1.85747 5.54125 14.06175 0.021723 -0.020648 0.024835 6.11303 13.16752 20.53691 -0.013600 -0.027376 -0.019590 0.63131 14.90715 17.71566 0.004065 -0.033174 0.024771 6.59938 21.12355 11.85209 0.015090 0.004060 -0.012448 1.11214 4.22745 13.60436 0.028685 0.014267 -0.014261 6.59090 14.66656 20.97036 -0.007174 -0.003348 -0.018264 -0.21093 14.29237 16.51121 0.013703 -0.006808 0.032824 1.62663 20.47501 16.64753 -0.020072 -0.020646 0.016051 6.06078 4.91554 8.80573 -0.051677 0.024957 0.010686 1.50417 18.12595 19.67819 0.027472 0.005239 0.032909 4.36312 9.70665 17.40948 -0.037452 -0.069439 0.155782 0.81588 21.03526 17.89538 0.007679 0.031587 0.007446 7.46673 4.54916 8.27084 -0.044193 -0.029032 -0.003545 0.36360 17.98654 20.70126 0.025945 0.008085 0.003915 5.25021 10.46702 18.45042 -0.006983 -0.144420 -0.091137 6.47054 23.48744 13.30160 -0.000830 -0.002101 0.064714 0.04461 2.37282 11.22835 0.028576 0.035699 0.014065 -0.38491 11.64639 15.51264 -0.078253 -0.013806 -0.002424 4.96792 23.67794 13.57422 -0.003736 -0.016908 0.001888 0.89667 1.70666 12.41487 0.016059 0.001907 0.093854 0.81621 12.60021 15.14568 -0.008624 0.010826 -0.002620 -0.03837 21.29096 11.77843 0.016987 -0.023717 0.015081 7.77836 4.29748 13.83098 -0.010982 -0.013834 0.015043 -0.42218 13.80524 21.16501 -0.016712 0.033082 0.051690 6.62843 14.62148 16.78872 -0.008806 0.033926 -0.032483 0.08676 21.11345 13.33449 -0.011000 -0.024348 -0.022407 7.34984 4.23195 12.31738 0.025159 -0.002316 0.000356 -0.12753 15.25604 20.63713 0.011288 -0.057939 0.016092 6.28666 13.09375 16.95682 -0.015935 -0.002792 0.035511 1.05788 20.96222 8.93318 -0.004130 0.006777 0.006164 5.05772 17.51593 16.91321 0.025312 0.003189 0.008511 1.52548 19.90484 7.85762 -0.003712 0.003937 0.013771 3.61887 18.04117 17.25417 -0.035294 0.013104 0.026201 6.78408 1.57899 13.74757 0.019654 0.003572 0.024305 7.37237 0.11927 13.71372 0.014395 -0.052767 0.054297 6.12706 6.54773 18.39502 0.005858 0.037632 -0.004939 1.01430 8.67588 20.06345 0.033526 0.048153 0.011474 6.01833 8.15668 18.41115 -0.022700 0.106188 0.030033 1.36790 7.07345 19.90255 0.011005 0.011148 0.016205 1.68587 2.17419 17.71566 0.004065 -0.033174 0.024771 0.84363 1.55942 16.51121 0.013703 -0.006808 0.032824 3.30856 22.43960 17.40948 -0.037452 -0.069439 0.155782 4.19565 23.19998 18.45042 -0.006983 -0.144420 -0.091137 -1.43947 24.37934 15.51264 -0.078253 -0.013806 -0.002424 -0.23835 25.33317 15.14568 -0.008624 0.010826 -0.002620 7.68298 1.88853 16.78872 -0.008806 0.033926 -0.032483 7.34122 0.36079 16.95682 -0.015935 -0.002792 0.035511 6.11228 4.78297 16.91321 0.025312 0.003189 0.008511 4.67343 5.30822 17.25417 -0.035294 0.013104 0.026201 8.83304 7.91451 9.19035 0.008979 0.008813 0.002632 4.74369 9.93784 10.30177 -0.001184 0.008361 0.002800 5.84519 6.64164 14.15820 -0.020126 -0.003269 -0.004285 1.87243 19.04745 11.16882 0.019853 -0.012603 -0.006726 5.80184 2.56985 18.93043 0.010293 -0.006843 -0.029278 7.77848 20.64747 9.19035 0.008979 0.008813 0.002632 -0.76473 17.41757 16.68387 -0.001146 -0.006456 -0.010887 3.68913 22.67079 10.30177 -0.001184 0.008361 0.002800 2.82852 15.65889 15.38937 0.001188 0.029691 -0.023814 4.79063 19.37459 14.15820 -0.020126 -0.003269 -0.004285 2.92699 6.31450 11.16882 0.019853 -0.012603 -0.006726 4.74729 15.30281 18.93043 0.010293 -0.006843 -0.029278 1.88330 12.67732 18.99938 0.033336 0.004738 0.020603 0.28982 4.68462 16.68387 -0.001146 -0.006456 -0.010887 3.88307 2.92593 15.38937 0.001188 0.029691 -0.023814 0.82874 25.41027 18.99938 0.033336 0.004738 0.020603 1.64169 9.75453 10.32053 -0.009116 -0.022928 0.006315 7.74527 10.29520 11.20109 -0.034799 0.025675 0.014945 3.08235 6.00175 15.66793 0.001694 0.004243 0.017862 4.65041 19.66734 9.62509 0.003315 -0.014619 0.002740 2.86987 3.54029 18.37237 -0.010935 0.002810 0.021223 0.58713 22.48749 10.32053 -0.009116 -0.022928 0.006315 5.98904 16.19936 15.54906 -0.009446 -0.009941 0.003753 6.69071 23.02815 11.20109 -0.034799 0.025675 0.014945 -0.11942 14.97465 14.49212 -0.022092 -0.004178 0.056326 2.02779 18.73471 15.66793 0.001694 0.004243 0.017862 5.70497 6.93439 9.62509 0.003315 -0.014619 0.002740 1.81531 16.27325 18.37237 -0.010935 0.002810 0.021223 4.63855 11.96804 20.04234 0.049491 -0.041440 -0.094802 7.04360 3.46640 15.54906 -0.009446 -0.009941 0.003753 0.93514 2.24169 14.49212 -0.022092 -0.004178 0.056326 3.58399 24.70099 20.04234 0.049491 -0.041440 -0.094802 ----------------------------------------------------------------------------------- total drift: 0.062301 0.060908 -0.008682 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1659013669 eV energy without entropy= -1372.1659013669 energy(sigma->0) = -1372.16590137 d Force = 0.6056985E-03[-0.277E-04, 0.124E-02] d Energy = 0.6224945E-03-0.168E-04 d Force =-0.1553290E+02[-0.155E+02,-0.155E+02] d Ewald =-0.1553288E+02-0.189E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1796579E-02 (-0.4271031E+00) number of electron 1120.0000000 magnetization augmentation part 70.0767615 magnetization free energy = -0.135144881060E+04 energy without entropy= -0.135144881060E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1009742E-01 (-0.1090929E-01) number of electron 1120.0000000 magnetization augmentation part 70.0758533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9746 0.9746 free energy = -0.135145890802E+04 energy without entropy= -0.135145890802E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.5141137E-03 (-0.2417647E-03) number of electron 1120.0000000 magnetization augmentation part 70.0760388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 1.0439 1.8212 free energy = -0.135145839391E+04 energy without entropy= -0.135145839391E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1348062E-03 (-0.1780337E-03) number of electron 1120.0000000 magnetization augmentation part 70.0762115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 2.1098 0.9437 0.9437 free energy = -0.135145825910E+04 energy without entropy= -0.135145825910E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4819507E-05 (-0.2883321E-04) number of electron 1120.0000000 magnetization augmentation part 70.0759368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 2.3532 1.0673 1.0673 0.8188 free energy = -0.135145825428E+04 energy without entropy= -0.135145825428E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1951135E-05 (-0.9503183E-05) number of electron 1120.0000000 magnetization augmentation part 70.0759368 magnetization free energy = -0.135145825623E+04 energy without entropy= -0.135145825623E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2882 2 -42.7102 3 -43.2882 4 -42.7362 5 -42.8656 6 -42.8822 7 -42.7041 8 -42.7102 9 -42.6155 10 -42.7362 11 -42.8656 12 -42.9624 13 -42.8822 14 -42.7041 15 -42.6155 16 -42.9624 17 -98.0636 18 -98.7639 19 -98.6999 20 -98.1371 21 -98.0636 22 -98.4886 23 -98.7373 24 -98.7639 25 -98.6999 26 -98.1371 27 -98.6944 28 -98.4886 29 -98.7373 30 -98.5752 31 -98.6944 32 -98.5752 33 -77.6565 34 -77.8939 35 -77.8894 36 -77.2233 37 -78.7887 38 -77.6565 39 -78.0710 40 -78.4122 41 -78.2734 42 -78.4214 43 -77.6670 44 -78.2822 45 -78.3367 46 -77.4595 47 -78.3620 48 -78.0097 49 -77.9747 50 -77.8939 51 -78.2283 52 -78.3107 53 -77.8894 54 -78.1279 55 -78.5054 56 -78.3056 57 -78.2940 58 -77.8076 59 -77.2233 60 -77.8053 61 -78.0355 62 -78.5600 63 -78.5999 64 -78.8116 65 -78.6442 66 -78.6859 67 -78.4185 68 -78.1272 69 -78.7887 70 -78.7189 71 -79.0603 72 -78.5720 73 -78.6691 74 -78.8654 75 -78.2045 76 -78.0710 77 -78.4122 78 -78.1939 79 -78.2734 80 -78.4214 81 -77.6670 82 -78.3554 83 -78.2822 84 -78.3367 85 -77.4595 86 -78.2069 87 -78.3620 88 -78.0097 89 -77.9747 90 -78.2059 91 -78.2283 92 -78.3107 93 -78.1910 94 -78.1279 95 -78.5054 96 -78.2814 97 -78.3056 98 -78.2940 99 -77.8076 100 -78.1881 101 -77.8053 102 -78.0355 103 -77.9086 104 -78.5600 105 -78.8321 106 -78.2688 107 -78.8583 108 -78.5999 109 -78.8116 110 -78.6442 111 -78.7708 112 -78.6859 113 -78.4185 114 -78.1272 115 -78.8239 116 -78.7189 117 -79.0603 118 -79.1592 119 -78.5720 120 -78.6691 121 -78.8654 122 -78.6690 123 -78.2045 124 -78.5619 125 -78.1939 126 -78.3554 127 -78.2069 128 -78.2059 129 -78.1910 130 -78.2814 131 -78.1881 132 -77.9086 133 -78.8321 134 -78.2688 135 -78.8583 136 -78.7708 137 -78.8239 138 -79.1592 139 -78.6690 140 -78.5619 141 -42.5693 142 -42.0520 143 -41.8710 144 -42.2158 145 -41.8647 146 -42.0944 147 -41.4339 148 -41.6460 149 -42.2994 150 -42.4442 151 -41.8578 152 -41.8620 153 -41.7634 154 -42.1998 155 -41.7586 156 -41.2468 157 -42.5693 158 -41.9562 159 -42.3207 160 -42.0520 161 -42.0270 162 -42.3211 163 -41.5679 164 -42.1250 165 -42.8251 166 -42.1494 167 -42.0926 168 -41.7875 169 -41.6791 170 -42.3207 171 -41.8710 172 -42.6137 173 -42.2158 174 -42.3000 175 -41.4157 176 -43.0010 177 -41.7598 178 -40.9323 179 -41.8647 180 -42.0944 181 -41.4339 182 -41.8383 183 -41.6460 184 -42.2994 185 -42.4442 186 -42.3369 187 -41.8578 188 -41.8620 189 -41.7634 190 -42.2360 191 -42.1998 192 -41.7586 193 -41.2468 194 -41.8520 195 -41.9562 196 -42.3207 197 -42.5380 198 -42.0270 199 -42.3211 200 -42.8411 201 -41.5679 202 -42.1250 203 -42.8251 204 -42.1865 205 -42.1494 206 -42.0926 207 -41.7875 208 -41.9710 209 -41.6791 210 -42.1504 211 -42.3207 212 -42.1603 213 -42.6137 214 -42.3000 215 -41.4157 216 -43.0010 217 -41.7598 218 -40.9323 219 -41.8383 220 -42.3369 221 -42.2360 222 -41.8520 223 -42.5380 224 -42.8411 225 -42.1865 226 -41.9710 227 -42.1504 228 -42.1603 229 -39.1630 230 -38.5686 231 -38.7420 232 -38.7058 233 -38.8126 234 -39.1630 235 -38.9856 236 -38.5686 237 -38.7581 238 -38.7420 239 -38.7058 240 -38.8126 241 -38.7982 242 -38.9856 243 -38.7581 244 -38.7982 245 -96.5067 246 -96.3797 247 -97.0015 248 -96.6636 249 -96.7542 250 -96.5067 251 -97.3834 252 -96.3797 253 -97.1586 254 -97.0015 255 -96.6636 256 -96.7542 257 -96.1573 258 -97.3834 259 -97.1586 260 -96.1573 E-fermi : -3.4592 XC(G=0): -4.1991 alpha+bet : -3.4415 Fermi energy: -3.4592223071 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8693 2.00000 2 -31.8693 2.00000 3 -31.7070 2.00000 4 -31.7070 2.00000 5 -31.5406 2.00000 6 -31.5406 2.00000 7 -31.5269 2.00000 8 -31.5269 2.00000 9 -31.4934 2.00000 10 -31.4934 2.00000 11 -31.4688 2.00000 12 -31.4688 2.00000 13 -31.4222 2.00000 14 -31.4222 2.00000 15 -31.2885 2.00000 16 -31.2885 2.00000 17 -27.1806 2.00000 18 -27.1806 2.00000 19 -27.1523 2.00000 20 -27.1523 2.00000 21 -27.0419 2.00000 22 -27.0419 2.00000 23 -27.0401 2.00000 24 -27.0400 2.00000 25 -27.0021 2.00000 26 -27.0021 2.00000 27 -26.8322 2.00000 28 -26.8322 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0.044572 -0.014702 7.47591 13.19027 10.63268 0.017759 0.029461 -0.003091 5.90012 13.00140 10.60271 0.023529 -0.011477 0.012838 1.62371 11.59909 11.66154 0.005648 -0.000239 0.005085 1.27978 11.72988 13.18721 0.034277 0.014297 -0.026140 6.93687 7.10547 11.27038 0.004995 0.017640 -0.011424 0.80320 18.27279 14.06135 0.002793 -0.024093 0.001433 7.16895 0.43295 20.53821 -0.011313 -0.015085 -0.019472 7.65460 8.39155 11.85293 0.019117 0.005357 -0.010747 0.05932 16.95994 13.60241 0.016952 -0.015384 -0.011021 7.64630 1.93447 20.97041 -0.016628 -0.004607 -0.017185 2.68294 7.74405 16.65125 -0.030708 -0.015357 0.024026 5.00455 17.64837 8.80683 -0.038686 0.010731 0.002648 2.55988 5.39146 19.67976 0.023256 0.013205 0.038553 1.86931 8.30668 17.89708 0.002240 0.016907 0.023494 6.40998 17.28244 8.27025 -0.014320 -0.012959 -0.010555 1.41723 5.25260 20.70074 0.028232 0.008749 0.004204 8.53047 0.45732 10.63268 0.017759 0.029461 -0.003091 7.52658 10.75576 13.30368 0.003323 -0.007014 0.047963 -1.01139 15.10563 11.22970 0.022277 0.038108 0.014836 6.95467 0.26844 10.60271 0.023529 -0.011477 0.012838 6.02271 10.94346 13.57532 -0.010712 -0.017326 -0.011460 -0.15931 14.43932 12.41798 0.007824 0.011479 -0.004293 1.01891 8.55679 11.77836 0.016850 -0.015049 0.010417 6.72381 17.03046 13.83118 -0.009199 -0.007767 -0.001857 0.63307 1.07340 21.16712 0.016917 0.058283 -0.014330 1.13952 8.37954 13.33490 -0.001631 -0.009313 -0.005098 6.29551 16.96480 12.31763 0.005389 -0.017148 -0.018470 0.92825 2.52151 20.63739 0.010982 -0.007646 0.011572 2.11256 8.22915 8.93338 -0.006408 0.004846 0.005711 2.57864 7.17220 7.85681 -0.002302 0.003087 0.011951 0.56915 24.33205 11.66154 0.005648 -0.000239 0.005085 5.73095 14.31181 13.74686 0.015375 -0.028905 0.005831 0.22522 24.46283 13.18721 0.034277 0.014297 -0.026140 6.31640 12.85008 13.71597 0.003074 -0.040917 0.042633 5.07292 19.28657 18.39273 -0.009929 0.006208 -0.017833 -0.03782 21.40879 20.06242 0.009065 -0.040772 -0.047235 4.96532 20.89712 18.41460 0.012488 0.047483 0.052864 0.31502 19.80495 19.90335 0.024467 -0.009735 0.018012 5.88232 19.83843 11.27038 0.004995 0.017640 -0.011424 1.85776 5.53984 14.06135 0.002793 -0.024093 0.001433 6.11439 13.16591 20.53821 -0.011313 -0.015085 -0.019472 0.63320 14.90600 17.71671 0.010589 -0.019414 0.020982 6.60004 21.12450 11.85293 0.019117 0.005357 -0.010747 1.11388 4.22698 13.60241 0.016952 -0.015384 -0.011021 6.59174 14.66743 20.97041 -0.016628 -0.004607 -0.017185 -0.20961 14.29321 16.51112 0.010063 0.001263 0.006605 1.62838 20.47701 16.65125 -0.030708 -0.015357 0.024026 6.05910 4.91542 8.80683 -0.038686 0.010731 0.002648 1.50532 18.12441 19.67976 0.023256 0.013205 0.038553 4.35851 9.68654 17.40232 0.093069 -0.039884 0.218122 0.81475 21.03964 17.89708 0.002240 0.016907 0.023494 7.46454 4.54948 8.27025 -0.014320 -0.012959 -0.010555 0.36267 17.98556 20.70074 0.028232 0.008749 0.004204 5.23062 10.47372 18.44439 -0.009304 -0.153330 -0.087977 6.47202 23.48871 13.30368 0.003323 -0.007014 0.047963 0.04317 2.37268 11.22970 0.022277 0.038108 0.014836 -0.38493 11.64586 15.51297 -0.023546 -0.013369 -0.028600 4.96815 23.67641 13.57532 -0.010712 -0.017326 -0.011460 0.89525 1.70637 12.41798 0.007824 0.011479 -0.004293 0.81793 12.59892 15.14895 0.002687 0.037426 -0.004377 -0.03565 21.28974 11.77836 0.016850 -0.015049 0.010417 7.77837 4.29751 13.83118 -0.009199 -0.007767 -0.001857 -0.42149 13.80636 21.16712 0.016917 0.058283 -0.014330 6.62786 14.62041 16.78853 0.002356 0.004299 0.000559 0.08496 21.11250 13.33490 -0.001631 -0.009313 -0.005098 7.35007 4.23184 12.31763 0.005389 -0.017148 -0.018470 -0.12631 15.25446 20.63739 0.010982 -0.007646 0.011572 6.28659 13.09402 16.95752 -0.030900 -0.039017 0.026417 1.05800 20.96210 8.93338 -0.006408 0.004846 0.005711 5.05766 17.51604 16.91356 0.018899 0.006012 0.004436 1.52408 19.90515 7.85681 -0.002302 0.003087 0.011951 3.61872 18.04355 17.25570 -0.019131 0.005937 0.024730 6.78551 1.57885 13.74686 0.015375 -0.028905 0.005831 7.37095 0.11713 13.71597 0.003074 -0.040917 0.042633 6.12748 6.55361 18.39273 -0.009929 0.006208 -0.017833 1.01674 8.67584 20.06242 0.009065 -0.040772 -0.047235 6.01988 8.16417 18.41460 0.012488 0.047483 0.052864 1.36958 7.07200 19.90335 0.024467 -0.009735 0.018012 1.68776 2.17305 17.71671 0.010589 -0.019414 0.020982 0.84495 1.56026 16.51112 0.010063 0.001263 0.006605 3.30396 22.41949 17.40232 0.093069 -0.039884 0.218122 4.17607 23.20667 18.44439 -0.009304 -0.153330 -0.087977 -1.43949 24.37882 15.51297 -0.023546 -0.013369 -0.028600 -0.23663 25.33187 15.14895 0.002687 0.037426 -0.004377 7.68242 1.88746 16.78853 0.002356 0.004299 0.000559 7.34115 0.36106 16.95752 -0.030900 -0.039017 0.026417 6.11222 4.78309 16.91356 0.018899 0.006012 0.004436 4.67328 5.31059 17.25570 -0.019131 0.005937 0.024730 8.83192 7.91574 9.19070 0.011258 0.005886 0.003175 4.74248 9.93792 10.29923 0.002891 0.010309 0.011722 5.84496 6.64288 14.15676 -0.019611 -0.003972 -0.001725 1.87263 19.04672 11.16964 0.018290 -0.011479 -0.010810 5.80398 2.56957 18.92942 0.009705 -0.005743 -0.029981 7.77736 20.64869 9.19070 0.011258 0.005886 0.003175 -0.76490 17.41674 16.68353 -0.000142 -0.007118 -0.009511 3.68792 22.67087 10.29923 0.002891 0.010309 0.011722 2.82757 15.65857 15.38919 0.001405 0.031532 -0.022334 4.79040 19.37584 14.15676 -0.019611 -0.003972 -0.001725 2.92719 6.31376 11.16964 0.018290 -0.011479 -0.010810 4.74943 15.30252 18.92942 0.009705 -0.005743 -0.029981 1.88401 12.67614 18.99833 0.036089 0.007362 0.023745 0.28966 4.68378 16.68353 -0.000142 -0.007118 -0.009511 3.88212 2.92562 15.38919 0.001405 0.031532 -0.022334 0.82945 25.40910 18.99833 0.036089 0.007362 0.023745 1.64130 9.75480 10.32069 -0.008281 -0.026314 0.004764 7.74343 10.29603 11.20063 -0.032204 0.021699 0.013891 3.08105 6.00327 15.67031 0.002313 0.002660 0.011082 4.65031 19.66751 9.62603 0.003608 -0.015101 0.003809 2.87217 3.53736 18.37430 -0.011706 0.008489 0.021023 0.58674 22.48776 10.32069 -0.008281 -0.026314 0.004764 5.98797 16.19848 15.54901 -0.007329 -0.009476 0.006702 6.68887 23.02899 11.20063 -0.032204 0.021699 0.013891 -0.11980 14.97468 14.49229 -0.022374 -0.003539 0.050351 2.02649 18.73622 15.67031 0.002313 0.002660 0.011082 5.70487 6.93455 9.62603 0.003608 -0.015101 0.003809 1.81761 16.27032 18.37430 -0.011706 0.008489 0.021023 4.64149 11.95954 20.03550 0.049086 -0.029596 -0.089772 7.04253 3.46553 15.54901 -0.007329 -0.009476 0.006702 0.93476 2.24173 14.49229 -0.022374 -0.003539 0.050351 3.58693 24.69249 20.03550 0.049086 -0.029596 -0.089772 ----------------------------------------------------------------------------------- total drift: 0.046963 0.045953 0.020210 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1781959566 eV energy without entropy= -1372.1781959566 energy(sigma->0) = -1372.17819596 d Force = 0.1225389E-01[ 0.584E-02, 0.187E-01] d Energy = 0.1229459E-01-0.407E-04 d Force =-0.3638324E+02[-0.363E+02,-0.364E+02] d Ewald =-0.3638301E+02-0.230E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012295 1 .order -0.012254 -0.018665 -0.005843 (g-gl).g = 0.519E-01 g.g = 0.628E-01 gl.gl = 0.743E-01 g(Force) = 0.628E-01 g(Stress)= 0.000E+00 ortho =-0.282E-03 gamma = 0.69787 trial = 0.29836 opt step = 0.43069 (harmonic = 0.43433) maximal distance =0.01081238 next E = -1372.179495 (d E = -0.01359) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1000058E-02 (-0.8411067E-01) number of electron 1119.9999999 magnetization augmentation part 70.0757132 magnetization free energy = -0.135145725423E+04 energy without entropy= -0.135145725423E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2000389E-02 (-0.2161861E-02) number of electron 1119.9999999 magnetization augmentation part 70.0753587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9796 0.9796 free energy = -0.135145925461E+04 energy without entropy= -0.135145925461E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1037845E-03 (-0.4811253E-04) number of electron 1119.9999999 magnetization augmentation part 70.0755626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 1.0404 1.8298 free energy = -0.135145915083E+04 energy without entropy= -0.135145915083E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2720702E-04 (-0.3383170E-04) number of electron 1119.9999999 magnetization augmentation part 70.0756381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 2.1434 0.9509 0.9509 free energy = -0.135145912362E+04 energy without entropy= -0.135145912362E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2841363E-05 (-0.5680130E-05) number of electron 1119.9999999 magnetization augmentation part 70.0756381 magnetization free energy = -0.135145912646E+04 energy without entropy= -0.135145912646E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2866 2 -42.7101 3 -43.2866 4 -42.7347 5 -42.8629 6 -42.8844 7 -42.6961 8 -42.7101 9 -42.6141 10 -42.7347 11 -42.8629 12 -42.9620 13 -42.8844 14 -42.6961 15 -42.6141 16 -42.9620 17 -98.0616 18 -98.7659 19 -98.6986 20 -98.1366 21 -98.0616 22 -98.4877 23 -98.7351 24 -98.7659 25 -98.6986 26 -98.1366 27 -98.6934 28 -98.4877 29 -98.7351 30 -98.5711 31 -98.6934 32 -98.5711 33 -77.6513 34 -77.8810 35 -77.8829 36 -77.2395 37 -78.7826 38 -77.6513 39 -78.0670 40 -78.4108 41 -78.2755 42 -78.4255 43 -77.6604 44 -78.2847 45 -78.3374 46 -77.4607 47 -78.3618 48 -78.0055 49 -77.9845 50 -77.8810 51 -78.2208 52 -78.3077 53 -77.8829 54 -78.1307 55 -78.4955 56 -78.3102 57 -78.2879 58 -77.8026 59 -77.2395 60 -77.8109 61 -78.0415 62 -78.5574 63 -78.5992 64 -78.8148 65 -78.6454 66 -78.6895 67 -78.4191 68 -78.1248 69 -78.7826 70 -78.7163 71 -79.0588 72 -78.5734 73 -78.6687 74 -78.8638 75 -78.2039 76 -78.0670 77 -78.4108 78 -78.1859 79 -78.2755 80 -78.4255 81 -77.6604 82 -78.3573 83 -78.2847 84 -78.3374 85 -77.4607 86 -78.2062 87 -78.3618 88 -78.0055 89 -77.9845 90 -78.2068 91 -78.2208 92 -78.3077 93 -78.1864 94 -78.1307 95 -78.4955 96 -78.2785 97 -78.3102 98 -78.2879 99 -77.8026 100 -78.1833 101 -77.8109 102 -78.0415 103 -77.9063 104 -78.5574 105 -78.8250 106 -78.2683 107 -78.8591 108 -78.5992 109 -78.8148 110 -78.6454 111 -78.7704 112 -78.6895 113 -78.4191 114 -78.1248 115 -78.8142 116 -78.7163 117 -79.0588 118 -79.1584 119 -78.5734 120 -78.6687 121 -78.8638 122 -78.6689 123 -78.2039 124 -78.5604 125 -78.1859 126 -78.3573 127 -78.2062 128 -78.2068 129 -78.1864 130 -78.2785 131 -78.1833 132 -77.9063 133 -78.8250 134 -78.2683 135 -78.8591 136 -78.7704 137 -78.8142 138 -79.1584 139 -78.6689 140 -78.5604 141 -42.5629 142 -42.0471 143 -41.8771 144 -42.2084 145 -41.8624 146 -42.0939 147 -41.4376 148 -41.6447 149 -42.3055 150 -42.4439 151 -41.8602 152 -41.8601 153 -41.7609 154 -42.2047 155 -41.7629 156 -41.2415 157 -42.5629 158 -41.9579 159 -42.3230 160 -42.0471 161 -42.0234 162 -42.3067 163 -41.5696 164 -42.1227 165 -42.8148 166 -42.1544 167 -42.0936 168 -41.7908 169 -41.6783 170 -42.3205 171 -41.8771 172 -42.6037 173 -42.2084 174 -42.2909 175 -41.4212 176 -42.9896 177 -41.7478 178 -40.9341 179 -41.8624 180 -42.0939 181 -41.4376 182 -41.8391 183 -41.6447 184 -42.3055 185 -42.4439 186 -42.3404 187 -41.8602 188 -41.8601 189 -41.7609 190 -42.2114 191 -42.2047 192 -41.7629 193 -41.2415 194 -41.8336 195 -41.9579 196 -42.3230 197 -42.5303 198 -42.0234 199 -42.3067 200 -42.8440 201 -41.5696 202 -42.1227 203 -42.8148 204 -42.1807 205 -42.1544 206 -42.0936 207 -41.7908 208 -41.9752 209 -41.6783 210 -42.1493 211 -42.3205 212 -42.1577 213 -42.6037 214 -42.2909 215 -41.4212 216 -42.9896 217 -41.7478 218 -40.9341 219 -41.8391 220 -42.3404 221 -42.2114 222 -41.8336 223 -42.5303 224 -42.8440 225 -42.1807 226 -41.9752 227 -42.1493 228 -42.1577 229 -39.1613 230 -38.5684 231 -38.7445 232 -38.7067 233 -38.8123 234 -39.1613 235 -38.9871 236 -38.5684 237 -38.7577 238 -38.7445 239 -38.7067 240 -38.8123 241 -38.7959 242 -38.9871 243 -38.7577 244 -38.7959 245 -96.5060 246 -96.3763 247 -97.0036 248 -96.6642 249 -96.7528 250 -96.5060 251 -97.3835 252 -96.3763 253 -97.1592 254 -97.0036 255 -96.6642 256 -96.7528 257 -96.1571 258 -97.3835 259 -97.1592 260 -96.1571 E-fermi : -3.4581 XC(G=0): -4.2000 alpha+bet : -3.4415 Fermi energy: -3.4580997160 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8676 2.00000 2 -31.8676 2.00000 3 -31.7084 2.00000 4 -31.7084 2.00000 5 -31.5400 2.00000 6 -31.5400 2.00000 7 -31.5247 2.00000 8 -31.5247 2.00000 9 -31.4930 2.00000 10 -31.4930 2.00000 11 -31.4713 2.00000 12 -31.4713 2.00000 13 -31.4231 2.00000 14 -31.4231 2.00000 15 -31.2884 2.00000 16 -31.2884 2.00000 17 -27.1826 2.00000 18 -27.1826 2.00000 19 -27.1511 2.00000 20 -27.1511 2.00000 21 -27.0425 2.00000 22 -27.0425 2.00000 23 -27.0381 2.00000 24 -27.0381 2.00000 25 -26.9982 2.00000 26 -26.9982 2.00000 27 -26.8322 2.00000 28 -26.8322 2.00000 29 -26.4944 2.00000 30 -26.4944 2.00000 31 -26.4145 2.00000 32 -26.4145 2.00000 33 -23.8409 2.00000 34 -23.8409 2.00000 35 -23.6934 2.00000 36 -23.6934 2.00000 37 -23.6318 2.00000 38 -23.6318 2.00000 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5.90014 13.00167 10.60319 0.017170 -0.019859 0.020261 1.62360 11.59934 11.66226 0.003077 -0.015765 -0.020253 1.28030 11.72958 13.18770 0.041936 0.024175 -0.038195 6.93729 7.10636 11.27031 0.009161 0.016142 -0.006730 0.80333 18.27217 14.06117 -0.005654 -0.025702 -0.008767 7.16955 0.43224 20.53878 -0.010215 -0.009719 -0.019493 7.65489 8.39197 11.85331 0.020960 0.005999 -0.009846 0.06009 16.95973 13.60155 0.011898 -0.029063 -0.009560 7.64668 1.93486 20.97044 -0.020818 -0.005842 -0.016852 2.68371 7.74494 16.65291 -0.035334 -0.014268 0.027077 5.00380 17.64832 8.80732 -0.032877 0.004254 -0.000902 2.56039 5.39077 19.68046 0.021487 0.016502 0.041019 1.86881 8.30863 17.89784 -0.000644 0.010014 0.031501 6.40901 17.28258 8.27000 -0.000725 -0.005682 -0.013688 1.41681 5.25217 20.70051 0.029062 0.008709 0.004508 8.53114 0.45758 10.63259 0.009935 0.027613 -0.002641 7.52724 10.75632 13.30460 0.005344 -0.009248 0.040391 -1.01202 15.10557 11.23030 0.019492 0.039019 0.015102 6.95470 0.26871 10.60319 0.017170 -0.019859 0.020261 6.02281 10.94278 13.57580 -0.013988 -0.017426 -0.017379 -0.15994 14.43919 12.41936 0.004314 0.015358 -0.047041 1.02011 8.55625 11.77833 0.016846 -0.011196 0.008210 6.72381 17.03048 13.83127 -0.008481 -0.005294 -0.009220 0.63338 1.07389 21.16805 0.031538 0.069009 -0.043199 1.13872 8.37912 13.33507 0.002263 -0.002839 0.002447 6.29562 16.96475 12.31774 -0.003336 -0.023859 -0.026762 0.92878 2.52080 20.63750 0.010728 0.014953 0.009649 2.11261 8.22909 8.93346 -0.007497 0.003654 0.005552 2.57802 7.17233 7.85645 -0.001744 0.002533 0.011374 0.56904 24.33230 11.66226 0.003077 -0.015765 -0.020253 5.73159 14.31174 13.74654 0.013426 -0.043329 -0.002360 0.22574 24.46253 13.18770 0.041936 0.024175 -0.038195 6.31577 12.84914 13.71698 -0.002008 -0.035707 0.037514 5.07311 19.28918 18.39171 -0.017243 -0.007958 -0.023389 -0.03674 21.40877 20.06196 -0.001650 -0.080022 -0.072942 4.96601 20.90044 18.41613 0.027572 0.021764 0.062744 0.31576 19.80431 19.90370 0.030406 -0.019181 0.019006 5.88273 19.83931 11.27031 0.009161 0.016142 -0.006730 1.85789 5.53921 14.06117 -0.005654 -0.025702 -0.008767 6.11500 13.16519 20.53878 -0.010215 -0.009719 -0.019493 0.63404 14.90550 17.71718 0.013089 -0.013618 0.019457 6.60033 21.12493 11.85331 0.020960 0.005999 -0.009846 1.11465 4.22678 13.60155 0.011898 -0.029063 -0.009560 6.59212 14.66782 20.97044 -0.020818 -0.005842 -0.016852 -0.20902 14.29359 16.51108 0.008471 0.004688 -0.004786 1.62915 20.47789 16.65291 -0.035334 -0.014268 0.027077 6.05836 4.91536 8.80732 -0.032877 0.004254 -0.000902 1.50583 18.12373 19.68046 0.021487 0.016502 0.041019 4.35647 9.67762 17.39915 0.155856 -0.024017 0.248534 0.81425 21.04158 17.89784 -0.000644 0.010014 0.031501 7.46357 4.54962 8.27000 -0.000725 -0.005682 -0.013688 0.36225 17.98512 20.70051 0.029062 0.008709 0.004508 5.22194 10.47669 18.44172 -0.010110 -0.160212 -0.089046 6.47268 23.48928 13.30460 0.005344 -0.009248 0.040391 0.04254 2.37262 11.23030 0.019492 0.039019 0.015102 -0.38494 11.64563 15.51312 0.000065 -0.013175 -0.040020 4.96825 23.67574 13.57580 -0.013988 -0.017426 -0.017379 0.89462 1.70624 12.41936 0.004314 0.015358 -0.047041 0.81869 12.59834 15.15040 0.007940 0.049008 -0.005127 -0.03445 21.28920 11.77833 0.016846 -0.011196 0.008210 7.77837 4.29752 13.83127 -0.008481 -0.005294 -0.009220 -0.42118 13.80685 21.16805 0.031538 0.069009 -0.043199 6.62761 14.61994 16.78845 0.007227 -0.008480 0.014945 0.08416 21.11208 13.33507 0.002263 -0.002839 0.002447 7.35018 4.23179 12.31774 -0.003336 -0.023859 -0.026762 -0.12578 15.25376 20.63750 0.010728 0.014953 0.009649 6.28655 13.09414 16.95783 -0.037851 -0.055495 0.022258 1.05806 20.96205 8.93346 -0.007497 0.003654 0.005552 5.05764 17.51609 16.91371 0.015934 0.007117 0.003045 1.52346 19.90529 7.85645 -0.001744 0.002533 0.011374 3.61865 18.04460 17.25638 -0.011702 0.002467 0.024513 6.78615 1.57879 13.74654 0.013426 -0.043329 -0.002360 7.37033 0.11618 13.71698 -0.002008 -0.035707 0.037514 6.12767 6.55622 18.39171 -0.017243 -0.007958 -0.023389 1.01782 8.67582 20.06196 -0.001650 -0.080022 -0.072942 6.02057 8.16749 18.41613 0.027572 0.021764 0.062744 1.37032 7.07135 19.90370 0.030406 -0.019181 0.019006 1.68860 2.17254 17.71718 0.013089 -0.013618 0.019457 0.84554 1.56063 16.51108 0.008471 0.004688 -0.004786 3.30191 22.41058 17.39915 0.155856 -0.024017 0.248534 4.16738 23.20964 18.44172 -0.010110 -0.160212 -0.089046 -1.43949 24.37859 15.51312 0.000065 -0.013175 -0.040020 -0.23587 25.33130 15.15040 0.007940 0.049008 -0.005127 7.68216 1.88699 16.78845 0.007227 -0.008480 0.014945 7.34111 0.36118 16.95783 -0.037851 -0.055495 0.022258 6.11220 4.78314 16.91371 0.015934 0.007117 0.003045 4.67321 5.31164 17.25638 -0.011702 0.002467 0.024513 8.83142 7.91628 9.19086 0.012761 0.004177 0.002987 4.74195 9.93795 10.29810 0.003962 0.010999 0.015048 5.84486 6.64344 14.15613 -0.019325 -0.004175 -0.000703 1.87272 19.04639 11.17000 0.017260 -0.011153 -0.013040 5.80493 2.56944 18.92898 0.009143 -0.004521 -0.029449 7.77686 20.64923 9.19086 0.012761 0.004177 0.002987 -0.76497 17.41636 16.68338 0.000365 -0.007969 -0.008806 3.68739 22.67090 10.29810 0.003962 0.010999 0.015048 2.82714 15.65844 15.38911 0.001865 0.032058 -0.021911 4.79030 19.37639 14.15613 -0.019325 -0.004175 -0.000703 2.92728 6.31344 11.17000 0.017260 -0.011153 -0.013040 4.75038 15.30239 18.92898 0.009143 -0.004521 -0.029449 1.88432 12.67562 18.99786 0.036830 0.008755 0.025434 0.28958 4.68341 16.68338 0.000365 -0.007969 -0.008806 3.88170 2.92548 15.38911 0.001865 0.032058 -0.021911 0.82976 25.40858 18.99786 0.036830 0.008755 0.025434 1.64112 9.75492 10.32075 -0.007577 -0.028199 0.003890 7.74261 10.29640 11.20043 -0.032540 0.020376 0.013680 3.08047 6.00393 15.67136 0.001978 0.001590 0.008979 4.65026 19.66758 9.62645 0.004215 -0.015208 0.004642 2.87319 3.53606 18.37515 -0.011404 0.011351 0.021389 0.58657 22.48788 10.32075 -0.007577 -0.028199 0.003890 5.98750 16.19810 15.54898 -0.005758 -0.009421 0.007654 6.68806 23.02936 11.20043 -0.032540 0.020376 0.013680 -0.11997 14.97470 14.49236 -0.022278 -0.003066 0.047863 2.02591 18.73689 15.67136 0.001978 0.001590 0.008979 5.70482 6.93463 9.62645 0.004215 -0.015208 0.004642 1.81863 16.26902 18.37515 -0.011404 0.011351 0.021389 4.64279 11.95577 20.03247 0.046938 -0.026610 -0.088772 7.04206 3.46514 15.54898 -0.005758 -0.009421 0.007654 0.93459 2.24174 14.49236 -0.022278 -0.003066 0.047863 3.58824 24.68872 20.03247 0.046938 -0.026610 -0.088772 ----------------------------------------------------------------------------------- total drift: 0.046953 0.064464 0.008173 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1795491707 eV energy without entropy= -1372.1795491707 energy(sigma->0) = -1372.17954917 d Force = 0.1359252E-02[ 0.127E-03, 0.259E-02] d Energy = 0.1353214E-02 0.604E-05 d Force =-0.1611208E+02[-0.161E+02,-0.161E+02] d Ewald =-0.1611205E+02-0.230E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4574410E-02 (-0.3255023E+00) number of electron 1119.9999996 magnetization augmentation part 70.0754471 magnetization free energy = -0.135146369803E+04 energy without entropy= -0.135146369803E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7582256E-02 (-0.8350799E-02) number of electron 1119.9999996 magnetization augmentation part 70.0765959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 0.9441 free energy = -0.135147128029E+04 energy without entropy= -0.135147128029E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3870056E-03 (-0.1896646E-03) number of electron 1119.9999996 magnetization augmentation part 70.0757708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4220 1.0403 1.8037 free energy = -0.135147089328E+04 energy without entropy= -0.135147089328E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1203703E-03 (-0.1409258E-03) number of electron 1119.9999996 magnetization augmentation part 70.0753726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3149 2.1115 0.9715 0.8617 free energy = -0.135147077291E+04 energy without entropy= -0.135147077291E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.9010691E-06 (-0.2267511E-04) number of electron 1119.9999996 magnetization augmentation part 70.0754259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3138 2.3501 0.8381 1.0334 1.0334 free energy = -0.135147077201E+04 energy without entropy= -0.135147077201E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1084918E-05 (-0.8552156E-05) number of electron 1119.9999996 magnetization augmentation part 70.0754259 magnetization free energy = -0.135147077310E+04 energy without entropy= -0.135147077310E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2936 2 -42.7114 3 -43.2936 4 -42.7252 5 -42.8687 6 -42.8808 7 -42.6884 8 -42.7114 9 -42.6209 10 -42.7252 11 -42.8687 12 -42.9644 13 -42.8808 14 -42.6884 15 -42.6209 16 -42.9644 17 -98.0589 18 -98.7663 19 -98.6989 20 -98.1414 21 -98.0589 22 -98.4861 23 -98.7348 24 -98.7663 25 -98.6989 26 -98.1414 27 -98.6905 28 -98.4861 29 -98.7348 30 -98.5652 31 -98.6905 32 -98.5652 33 -77.6664 34 -77.8812 35 -77.8851 36 -77.2112 37 -78.7788 38 -77.6664 39 -78.0715 40 -78.4138 41 -78.2717 42 -78.4354 43 -77.6701 44 -78.2875 45 -78.3416 46 -77.4738 47 -78.3593 48 -77.9889 49 -77.9774 50 -77.8812 51 -78.2207 52 -78.3093 53 -77.8851 54 -78.1270 55 -78.4878 56 -78.3136 57 -78.2900 58 -77.8044 59 -77.2112 60 -77.8023 61 -78.0452 62 -78.5555 63 -78.5976 64 -78.8209 65 -78.6524 66 -78.6930 67 -78.4174 68 -78.1337 69 -78.7788 70 -78.7146 71 -79.0647 72 -78.5715 73 -78.6690 74 -78.8717 75 -78.1998 76 -78.0715 77 -78.4138 78 -78.1744 79 -78.2717 80 -78.4354 81 -77.6701 82 -78.3527 83 -78.2875 84 -78.3416 85 -77.4738 86 -78.1996 87 -78.3593 88 -77.9889 89 -77.9774 90 -78.1969 91 -78.2207 92 -78.3093 93 -78.1757 94 -78.1270 95 -78.4878 96 -78.2792 97 -78.3136 98 -78.2900 99 -77.8044 100 -78.1965 101 -77.8023 102 -78.0452 103 -77.9018 104 -78.5555 105 -78.8166 106 -78.2650 107 -78.8537 108 -78.5976 109 -78.8209 110 -78.6524 111 -78.7711 112 -78.6930 113 -78.4174 114 -78.1337 115 -78.8112 116 -78.7146 117 -79.0647 118 -79.1523 119 -78.5715 120 -78.6690 121 -78.8717 122 -78.6708 123 -78.1998 124 -78.5582 125 -78.1744 126 -78.3527 127 -78.1996 128 -78.1969 129 -78.1757 130 -78.2792 131 -78.1965 132 -77.9018 133 -78.8166 134 -78.2650 135 -78.8537 136 -78.7711 137 -78.8112 138 -79.1523 139 -78.6708 140 -78.5582 141 -42.5622 142 -42.0363 143 -41.8776 144 -42.2199 145 -41.8593 146 -42.0987 147 -41.4548 148 -41.6395 149 -42.3113 150 -42.4481 151 -41.8599 152 -41.8565 153 -41.7741 154 -42.1999 155 -41.7693 156 -41.2517 157 -42.5622 158 -41.9625 159 -42.3311 160 -42.0363 161 -42.0168 162 -42.3057 163 -41.5668 164 -42.1238 165 -42.8300 166 -42.1575 167 -42.0872 168 -41.7951 169 -41.6732 170 -42.3190 171 -41.8776 172 -42.5973 173 -42.2199 174 -42.2711 175 -41.4164 176 -43.0030 177 -41.7420 178 -40.9210 179 -41.8593 180 -42.0987 181 -41.4548 182 -41.8472 183 -41.6395 184 -42.3113 185 -42.4481 186 -42.3480 187 -41.8599 188 -41.8565 189 -41.7741 190 -42.2321 191 -42.1999 192 -41.7693 193 -41.2517 194 -41.8290 195 -41.9625 196 -42.3311 197 -42.5218 198 -42.0168 199 -42.3057 200 -42.8238 201 -41.5668 202 -42.1238 203 -42.8300 204 -42.1816 205 -42.1575 206 -42.0872 207 -41.7951 208 -41.9725 209 -41.6732 210 -42.1468 211 -42.3190 212 -42.1545 213 -42.5973 214 -42.2711 215 -41.4164 216 -43.0030 217 -41.7420 218 -40.9210 219 -41.8472 220 -42.3480 221 -42.2321 222 -41.8290 223 -42.5218 224 -42.8238 225 -42.1816 226 -41.9725 227 -42.1468 228 -42.1545 229 -39.1567 230 -38.5618 231 -38.7453 232 -38.7058 233 -38.8153 234 -39.1567 235 -38.9879 236 -38.5618 237 -38.7558 238 -38.7453 239 -38.7058 240 -38.8153 241 -38.7951 242 -38.9879 243 -38.7558 244 -38.7951 245 -96.5017 246 -96.3706 247 -97.0037 248 -96.6614 249 -96.7521 250 -96.5017 251 -97.3821 252 -96.3706 253 -97.1602 254 -97.0037 255 -96.6614 256 -96.7521 257 -96.1587 258 -97.3821 259 -97.1602 260 -96.1587 E-fermi : -3.4573 XC(G=0): -4.2005 alpha+bet : -3.4415 Fermi energy: -3.4573413596 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8630 2.00000 2 -31.8630 2.00000 3 -31.7092 2.00000 4 -31.7092 2.00000 5 -31.5428 2.00000 6 -31.5428 2.00000 7 -31.5243 2.00000 8 -31.5243 2.00000 9 -31.4911 2.00000 10 -31.4911 2.00000 11 -31.4721 2.00000 12 -31.4721 2.00000 13 -31.4223 2.00000 14 -31.4223 2.00000 15 -31.2817 2.00000 16 -31.2817 2.00000 17 -27.1821 2.00000 18 -27.1821 2.00000 19 -27.1527 2.00000 20 -27.1527 2.00000 21 -27.0441 2.00000 22 -27.0440 2.00000 23 -27.0350 2.00000 24 -27.0350 2.00000 25 -26.9893 2.00000 26 -26.9893 2.00000 27 -26.8281 2.00000 28 -26.8281 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0.047804 -0.006997 7.47786 13.19141 10.63238 0.016579 0.019134 0.005364 5.90046 13.00181 10.60432 0.039344 -0.011183 0.015162 1.62346 11.59951 11.66314 0.001767 -0.020352 -0.027210 1.28182 11.72946 13.18791 0.011812 -0.001529 0.007813 6.93811 7.10808 11.27007 0.010397 0.010885 -0.003826 0.80345 18.27073 14.06074 -0.007145 -0.019209 -0.012198 7.17040 0.43089 20.53944 -0.025071 -0.013478 -0.018150 7.65571 8.39277 11.85378 0.022837 0.000247 -0.007001 0.06155 16.95893 13.59996 0.005273 -0.033112 -0.009929 7.64697 1.93541 20.97022 -0.027382 -0.018842 -0.018780 2.68445 7.74619 16.65609 -0.041964 -0.005218 0.030524 5.00205 17.64829 8.80812 -0.021946 0.003386 -0.005454 2.56157 5.38989 19.68226 0.031220 0.005419 0.019796 1.86796 8.31202 17.89959 0.009435 0.011326 0.022599 6.40738 17.28272 8.26935 0.034658 0.018981 -0.019576 1.41658 5.25158 20.70020 0.017102 -0.000946 0.007720 8.53242 0.45846 10.63238 0.016579 0.019134 0.005364 7.52841 10.75712 13.30677 0.010242 -0.012589 0.026805 -1.01278 15.10608 11.23154 0.014449 0.035890 0.018302 6.95502 0.26886 10.60432 0.039344 -0.011183 0.015162 6.02276 10.94139 13.57634 -0.001116 -0.014953 -0.017998 -0.16092 14.43922 12.42092 0.000529 0.015859 -0.058426 1.02238 8.55517 11.77841 0.016758 -0.008346 0.006831 6.72368 17.03041 13.83127 -0.008656 -0.006396 -0.006249 0.63439 1.07580 21.16892 0.015850 0.034818 -0.017844 1.13743 8.37838 13.33541 0.010088 0.007803 0.017625 6.29574 16.96429 12.31750 0.006971 -0.012361 -0.012306 0.92985 2.51987 20.63785 0.019968 0.005608 -0.007548 2.11259 8.22906 8.93369 -0.008593 0.000304 0.004532 2.57697 7.17260 7.85603 0.003445 0.001241 0.004883 0.56890 24.33247 11.66314 0.001767 -0.020352 -0.027210 5.73286 14.31096 13.74597 0.010710 -0.040420 -0.001600 0.22726 24.46241 13.18791 0.011812 -0.001529 0.007813 6.31469 12.84700 13.71923 -0.024418 -0.013101 0.016528 5.07315 19.29340 18.38966 -0.013860 0.006246 -0.018868 -0.03497 21.40749 20.06006 0.009401 -0.021939 -0.034482 4.96759 20.90632 18.41967 0.028397 0.010671 0.058799 0.31748 19.80294 19.90458 0.017100 -0.004186 0.002230 5.88356 19.84104 11.27007 0.010397 0.010885 -0.003826 1.85801 5.53777 14.06074 -0.007145 -0.019209 -0.012198 6.11584 13.16385 20.53944 -0.025071 -0.013478 -0.018150 0.63564 14.90444 17.71825 0.025569 0.008546 0.015660 6.60115 21.12573 11.85378 0.022837 0.000247 -0.007001 1.11611 4.22598 13.59996 0.005273 -0.033112 -0.009929 6.59241 14.66837 20.97022 -0.027382 -0.018842 -0.018780 -0.20791 14.29429 16.51094 0.006660 0.014150 -0.028728 1.62989 20.47915 16.65609 -0.041964 -0.005218 0.030524 6.05661 4.91534 8.80812 -0.021946 0.003386 -0.005454 1.50701 18.12284 19.68226 0.031220 0.005419 0.019796 4.35551 9.66240 17.39777 0.076548 -0.028216 0.218568 0.81340 21.04498 17.89959 0.009435 0.011326 0.022599 7.46194 4.54977 8.26935 0.034658 0.018981 -0.019576 0.36202 17.98454 20.70020 0.017102 -0.000946 0.007720 5.20732 10.47912 18.43587 -0.000611 -0.133383 -0.052087 6.47386 23.49007 13.30677 0.010242 -0.012589 0.026805 0.04178 2.37312 11.23154 0.014449 0.035890 0.018302 -0.38495 11.64504 15.51274 0.009974 -0.014464 -0.044470 4.96820 23.67434 13.57634 -0.001116 -0.014953 -0.017998 0.89364 1.70627 12.42092 0.000529 0.015859 -0.058426 0.82009 12.59815 15.15273 -0.008910 -0.009302 -0.011472 -0.03217 21.28812 11.77841 0.016758 -0.008346 0.006831 7.77824 4.29746 13.83127 -0.008656 -0.006396 -0.006249 -0.42017 13.80875 21.16892 0.015850 0.034818 -0.017844 6.62730 14.61902 16.78855 0.009616 -0.006839 0.015163 0.08287 21.11133 13.33541 0.010088 0.007803 0.017625 7.35030 4.23134 12.31750 0.006971 -0.012361 -0.012306 -0.12471 15.25282 20.63785 0.019968 0.005608 -0.007548 6.28590 13.09346 16.95870 -0.032452 -0.048344 0.026471 1.05803 20.96202 8.93369 -0.008593 0.000304 0.004532 5.05785 17.51629 16.91402 0.007494 0.011513 0.001887 1.52241 19.90556 7.85603 0.003445 0.001241 0.004883 3.61836 18.04639 17.25789 -0.000119 -0.002624 0.020184 6.78742 1.57801 13.74597 0.010710 -0.040420 -0.001600 7.36925 0.11404 13.71923 -0.024418 -0.013101 0.016528 6.12770 6.56045 18.38966 -0.013860 0.006246 -0.018868 1.01959 8.67453 20.06006 0.009401 -0.021939 -0.034482 6.02215 8.17336 18.41967 0.028397 0.010671 0.058799 1.37203 7.06998 19.90458 0.017100 -0.004186 0.002230 1.69020 2.17148 17.71825 0.025569 0.008546 0.015660 0.84665 1.56133 16.51094 0.006660 0.014150 -0.028728 3.30096 22.39535 17.39777 0.076548 -0.028216 0.218568 4.15276 23.21208 18.43587 -0.000611 -0.133383 -0.052087 -1.43950 24.37799 15.51274 0.009974 -0.014464 -0.044470 -0.23447 25.33111 15.15273 -0.008910 -0.009302 -0.011472 7.68186 1.88606 16.78855 0.009616 -0.006839 0.015163 7.34046 0.36051 16.95870 -0.032452 -0.048344 0.026471 6.11241 4.78333 16.91402 0.007494 0.011513 0.001887 4.67292 5.31344 17.25789 -0.000119 -0.002624 0.020184 8.83079 7.91725 9.19117 0.013625 0.002458 0.001183 4.74112 9.93818 10.29646 0.002575 0.011623 0.015676 5.84439 6.64429 14.15505 -0.019406 -0.004418 -0.000169 1.87314 19.04568 11.17039 0.017262 -0.007723 -0.014603 5.80666 2.56916 18.92777 0.005256 -0.002043 -0.031545 7.77623 20.65021 9.19117 0.013625 0.002458 0.001183 -0.76509 17.41562 16.68300 -0.000162 -0.007482 -0.007456 3.68657 22.67113 10.29646 0.002575 0.011623 0.015676 2.82647 15.65871 15.38863 0.002393 0.032667 -0.019519 4.78983 19.37724 14.15505 -0.019406 -0.004418 -0.000169 2.92770 6.31272 11.17039 0.017262 -0.007723 -0.014603 4.75210 15.30211 18.92777 0.005256 -0.002043 -0.031545 1.88542 12.67489 18.99748 0.039474 0.009140 0.024934 0.28947 4.68267 16.68300 -0.000162 -0.007482 -0.007456 3.88103 2.92575 15.38863 0.002393 0.032667 -0.019519 0.83086 25.40785 18.99748 0.039474 0.009140 0.024934 1.64072 9.75468 10.32093 -0.008663 -0.028693 0.004980 7.74075 10.29734 11.20031 -0.029727 0.018566 0.013199 3.07954 6.00507 15.67326 0.000559 -0.000296 0.005652 4.65025 19.66747 9.62722 0.003119 -0.013485 0.006655 2.87471 3.53408 18.37691 -0.006983 0.015254 0.024087 0.58616 22.48764 10.32093 -0.008663 -0.028693 0.004980 5.98662 16.19730 15.54906 -0.005887 -0.009157 0.009204 6.68619 23.03029 11.20031 -0.029727 0.018566 0.013199 -0.12060 14.97468 14.49324 -0.021122 -0.001130 0.041804 2.02498 18.73803 15.67326 0.000559 -0.000296 0.005652 5.70481 6.93452 9.62722 0.003119 -0.013485 0.006655 1.82015 16.26703 18.37691 -0.006983 0.015254 0.024087 4.64570 11.94908 20.02604 0.046567 -0.021374 -0.086422 7.04118 3.46435 15.54906 -0.005887 -0.009157 0.009204 0.93396 2.24172 14.49324 -0.021122 -0.001130 0.041804 3.59115 24.68203 20.02604 0.046567 -0.021374 -0.086422 ----------------------------------------------------------------------------------- total drift: 0.029711 0.049288 0.014602 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1920989250 eV energy without entropy= -1372.1920989250 energy(sigma->0) = -1372.19209893 d Force = 0.1252543E-01[ 0.866E-02, 0.164E-01] d Energy = 0.1254975E-01-0.243E-04 d Force =-0.3170625E+02[-0.317E+02,-0.317E+02] d Ewald =-0.3170637E+02 0.112E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012550 1 .order -0.012525 -0.016394 -0.008657 (g-gl).g = 0.426E-01 g.g = 0.498E-01 gl.gl = 0.628E-01 g(Force) = 0.498E-01 g(Stress)= 0.000E+00 ortho = 0.958E-03 gamma = 0.67828 trial = 0.32483 opt step = 0.68831 (harmonic = 0.68831) maximal distance =0.01244328 next E = -1372.196918 (d E = -0.01737) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4807417E-02 (-0.4076959E+00) number of electron 1119.9999992 magnetization augmentation part 70.0752071 magnetization free energy = -0.135146596459E+04 energy without entropy= -0.135146596459E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9464936E-02 (-0.1043749E-01) number of electron 1119.9999992 magnetization augmentation part 70.0765779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9470 0.9470 free energy = -0.135147542953E+04 energy without entropy= -0.135147542953E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4913621E-03 (-0.2365626E-03) number of electron 1119.9999992 magnetization augmentation part 70.0756233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4241 1.0398 1.8084 free energy = -0.135147493817E+04 energy without entropy= -0.135147493817E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1698980E-03 (-0.1725875E-03) number of electron 1119.9999992 magnetization augmentation part 70.0751536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.1248 0.9731 0.8544 free energy = -0.135147476827E+04 energy without entropy= -0.135147476827E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2301167E-05 (-0.2841991E-04) number of electron 1119.9999992 magnetization augmentation part 70.0752326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3122 2.3475 0.8373 1.0321 1.0321 free energy = -0.135147476597E+04 energy without entropy= -0.135147476597E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5006295E-06 (-0.1076721E-04) number of electron 1119.9999992 magnetization augmentation part 70.0752797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 2.4927 1.0400 1.0400 0.9109 0.9109 free energy = -0.135147476547E+04 energy without entropy= -0.135147476547E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.2441040E-05 (-0.5672194E-06) number of electron 1119.9999992 magnetization augmentation part 70.0752797 magnetization free energy = -0.135147476791E+04 energy without entropy= -0.135147476791E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3025 2 -42.7128 3 -43.3025 4 -42.7137 5 -42.8760 6 -42.8761 7 -42.6800 8 -42.7128 9 -42.6302 10 -42.7137 11 -42.8760 12 -42.9666 13 -42.8761 14 -42.6800 15 -42.6302 16 -42.9666 17 -98.0549 18 -98.7659 19 -98.6993 20 -98.1481 21 -98.0549 22 -98.4833 23 -98.7351 24 -98.7659 25 -98.6993 26 -98.1481 27 -98.6874 28 -98.4833 29 -98.7351 30 -98.5586 31 -98.6874 32 -98.5586 33 -77.6823 34 -77.8794 35 -77.8890 36 -77.1785 37 -78.7751 38 -77.6823 39 -78.0750 40 -78.4170 41 -78.2651 42 -78.4465 43 -77.6827 44 -78.2899 45 -78.3472 46 -77.4916 47 -78.3570 48 -77.9703 49 -77.9708 50 -77.8794 51 -78.2199 52 -78.3104 53 -77.8890 54 -78.1223 55 -78.4815 56 -78.3178 57 -78.2928 58 -77.8062 59 -77.1785 60 -77.7920 61 -78.0504 62 -78.5531 63 -78.5949 64 -78.8280 65 -78.6631 66 -78.6950 67 -78.4155 68 -78.1446 69 -78.7751 70 -78.7117 71 -79.0724 72 -78.5682 73 -78.6697 74 -78.8823 75 -78.1939 76 -78.0750 77 -78.4170 78 -78.1631 79 -78.2651 80 -78.4465 81 -77.6827 82 -78.3480 83 -78.2899 84 -78.3472 85 -77.4916 86 -78.1906 87 -78.3570 88 -77.9703 89 -77.9708 90 -78.1867 91 -78.2199 92 -78.3104 93 -78.1622 94 -78.1223 95 -78.4815 96 -78.2806 97 -78.3178 98 -78.2928 99 -77.8062 100 -78.2112 101 -77.7920 102 -78.0504 103 -77.8957 104 -78.5531 105 -78.8071 106 -78.2611 107 -78.8483 108 -78.5949 109 -78.8280 110 -78.6631 111 -78.7731 112 -78.6950 113 -78.4155 114 -78.1446 115 -78.8079 116 -78.7117 117 -79.0724 118 -79.1442 119 -78.5682 120 -78.6697 121 -78.8823 122 -78.6730 123 -78.1939 124 -78.5566 125 -78.1631 126 -78.3480 127 -78.1906 128 -78.1867 129 -78.1622 130 -78.2806 131 -78.2112 132 -77.8957 133 -78.8071 134 -78.2611 135 -78.8483 136 -78.7731 137 -78.8079 138 -79.1442 139 -78.6730 140 -78.5566 141 -42.5627 142 -42.0246 143 -41.8774 144 -42.2329 145 -41.8548 146 -42.1043 147 -41.4764 148 -41.6330 149 -42.3180 150 -42.4551 151 -41.8585 152 -41.8522 153 -41.7904 154 -42.1937 155 -41.7765 156 -41.2652 157 -42.5627 158 -41.9670 159 -42.3414 160 -42.0246 161 -42.0089 162 -42.3060 163 -41.5622 164 -42.1255 165 -42.8496 166 -42.1597 167 -42.0805 168 -41.8021 169 -41.6660 170 -42.3158 171 -41.8774 172 -42.5903 173 -42.2329 174 -42.2493 175 -41.4102 176 -43.0180 177 -41.7352 178 -40.9067 179 -41.8548 180 -42.1043 181 -41.4764 182 -41.8574 183 -41.6330 184 -42.3180 185 -42.4551 186 -42.3575 187 -41.8585 188 -41.8522 189 -41.7904 190 -42.2523 191 -42.1937 192 -41.7765 193 -41.2652 194 -41.8222 195 -41.9670 196 -42.3414 197 -42.5115 198 -42.0089 199 -42.3060 200 -42.8000 201 -41.5622 202 -42.1255 203 -42.8496 204 -42.1832 205 -42.1597 206 -42.0805 207 -41.8021 208 -41.9700 209 -41.6660 210 -42.1442 211 -42.3158 212 -42.1511 213 -42.5903 214 -42.2493 215 -41.4102 216 -43.0180 217 -41.7352 218 -40.9067 219 -41.8574 220 -42.3575 221 -42.2523 222 -41.8222 223 -42.5115 224 -42.8000 225 -42.1832 226 -41.9700 227 -42.1442 228 -42.1511 229 -39.1505 230 -38.5523 231 -38.7457 232 -38.7042 233 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1.11619 17.40009 -0.021329 0.011806 -0.039362 5.56877 5.17419 17.64322 0.003840 0.049021 -0.001507 7.47929 13.19239 10.63215 0.023634 0.009475 0.014319 5.90081 13.00197 10.60558 0.063564 -0.001943 0.009518 1.62331 11.59970 11.66413 0.000365 -0.026178 -0.035022 1.28352 11.72932 13.18815 -0.022109 -0.030791 0.060174 6.93904 7.11001 11.26981 0.011294 0.004909 -0.001022 0.80359 18.26911 14.06026 -0.008965 -0.011759 -0.015911 7.17135 0.42939 20.54017 -0.041799 -0.017961 -0.016813 7.65662 8.39366 11.85430 0.024912 -0.006352 -0.003657 0.06320 16.95804 13.59819 -0.002250 -0.037534 -0.010221 7.64730 1.93603 20.96997 -0.034820 -0.033899 -0.021082 2.68528 7.74759 16.65964 -0.049549 0.004887 0.034604 5.00009 17.64827 8.80901 -0.009343 0.002592 -0.010642 2.56290 5.38890 19.68428 0.041994 -0.006980 -0.003231 1.86701 8.31582 17.90155 0.020352 0.012372 0.013216 6.40556 17.28289 8.26863 0.074148 0.046468 -0.026234 1.41632 5.25093 20.69985 0.003734 -0.011854 0.011353 8.53385 0.45944 10.63215 0.023634 0.009475 0.014319 7.52973 10.75801 13.30919 0.016148 -0.016501 0.011534 -1.01362 15.10665 11.23292 0.008446 0.032546 0.021875 6.95537 0.26902 10.60558 0.063564 -0.001943 0.009518 6.02270 10.93982 13.57694 0.013006 -0.012097 -0.018960 -0.16201 14.43925 12.42266 -0.003487 0.016125 -0.071098 1.02493 8.55397 11.77850 0.016835 -0.004869 0.005105 6.72354 17.03035 13.83127 -0.008859 -0.007608 -0.002775 0.63551 1.07793 21.16990 -0.001497 -0.003294 0.010665 1.13599 8.37755 13.33579 0.018652 0.019446 0.034461 6.29587 16.96378 12.31724 0.018527 0.000591 0.004190 0.93104 2.51882 20.63823 0.030104 -0.004436 -0.026981 2.11256 8.22903 8.93395 -0.009801 -0.003372 0.003525 2.57578 7.17291 7.85557 0.009248 0.000012 -0.002070 0.56875 24.33266 11.66413 0.000365 -0.026178 -0.035022 5.73428 14.31008 13.74534 0.007624 -0.037437 -0.000605 0.22896 24.46228 13.18815 -0.022109 -0.030791 0.060174 6.31348 12.84461 13.72175 -0.049246 0.012210 -0.007017 5.07319 19.29812 18.38736 -0.010433 0.022244 -0.013608 -0.03298 21.40605 20.05792 0.021728 0.043330 0.008337 4.96936 20.91289 18.42362 0.030088 -0.002548 0.055188 0.31939 19.80140 19.90557 0.001841 0.012957 -0.016647 5.88448 19.84296 11.26981 0.011294 0.004909 -0.001022 1.85815 5.53616 14.06026 -0.008965 -0.011759 -0.015911 6.11679 13.16234 20.54017 -0.041799 -0.017961 -0.016813 0.63743 14.90325 17.71946 0.039471 0.032875 0.011493 6.60206 21.12662 11.85430 0.024912 -0.006352 -0.003657 1.11776 4.22509 13.59819 -0.002250 -0.037534 -0.010221 6.59275 14.66899 20.96997 -0.034820 -0.033899 -0.021082 -0.20667 14.29507 16.51078 0.004502 0.024617 -0.055568 1.63072 20.48055 16.65964 -0.049549 0.004887 0.034604 6.05464 4.91531 8.80901 -0.009343 0.002592 -0.010642 1.50834 18.12186 19.68428 0.041994 -0.006980 -0.003231 4.35444 9.64537 17.39622 -0.002419 -0.033507 0.189297 0.81245 21.04877 17.90155 0.020352 0.012372 0.013216 7.46012 4.54993 8.26863 0.074148 0.046468 -0.026234 0.36176 17.98388 20.69985 0.003734 -0.011854 0.011353 5.19096 10.48185 18.42932 0.009433 -0.108070 -0.015713 6.47517 23.49096 13.30919 0.016148 -0.016501 0.011534 0.04094 2.37369 11.23292 0.008446 0.032546 0.021875 -0.38496 11.64438 15.51231 0.021058 -0.015980 -0.049479 4.96815 23.67278 13.57694 0.013006 -0.012097 -0.018960 0.89254 1.70630 12.42266 -0.003487 0.016125 -0.071098 0.82165 12.59794 15.15534 -0.027960 -0.074401 -0.018820 -0.02963 21.28692 11.77850 0.016835 -0.004869 0.005105 7.77809 4.29739 13.83127 -0.008859 -0.007608 -0.002775 -0.41904 13.81088 21.16990 -0.001497 -0.003294 0.010665 6.62696 14.61799 16.78865 0.011948 -0.005255 0.015460 0.08143 21.11050 13.33579 0.018652 0.019446 0.034461 7.35043 4.23083 12.31724 0.018527 0.000591 0.004190 -0.12352 15.25178 20.63823 0.030104 -0.004436 -0.026981 6.28518 13.09271 16.95967 -0.026468 -0.040755 0.031317 1.05800 20.96198 8.93395 -0.009801 -0.003372 0.003525 5.05809 17.51651 16.91436 -0.002106 0.016519 0.000951 1.52123 19.90586 7.85557 0.009248 0.000012 -0.002070 3.61803 18.04840 17.25959 0.013061 -0.008397 0.015512 6.78883 1.57713 13.74534 0.007624 -0.037437 -0.000605 7.36804 0.11165 13.72175 -0.049246 0.012210 -0.007017 6.12775 6.56517 18.38736 -0.010433 0.022244 -0.013608 1.02158 8.67309 20.05792 0.021728 0.043330 0.008337 6.02391 8.17993 18.42362 0.030088 -0.002548 0.055188 1.37395 7.06845 19.90557 0.001841 0.012957 -0.016647 1.69199 2.17030 17.71946 0.039471 0.032875 0.011493 0.84789 1.56211 16.51078 0.004502 0.024617 -0.055568 3.29988 22.37832 17.39622 -0.002419 -0.033507 0.189297 4.13640 23.21480 18.42932 0.009433 -0.108070 -0.015713 -1.43952 24.37733 15.51231 0.021058 -0.015980 -0.049479 -0.23291 25.33089 15.15534 -0.027960 -0.074401 -0.018820 7.68152 1.88503 16.78865 0.011948 -0.005255 0.015460 7.33974 0.35976 16.95967 -0.026468 -0.040755 0.031317 6.11265 4.78355 16.91436 -0.002106 0.016519 0.000951 4.67259 5.31544 17.25959 0.013061 -0.008397 0.015512 8.83008 7.91834 9.19151 0.014852 0.001171 -0.000585 4.74020 9.93844 10.29462 0.000939 0.013158 0.014645 5.84386 6.64525 14.15385 -0.019723 -0.005836 0.001666 1.87361 19.04488 11.17083 0.018091 -0.003465 -0.016337 5.80859 2.56884 18.92643 0.003811 -0.000096 -0.034209 7.77553 20.65129 9.19151 0.014852 0.001171 -0.000585 -0.76522 17.41479 16.68256 -0.000469 -0.007311 -0.005721 3.68564 22.67139 10.29462 0.000939 0.013158 0.014645 2.82572 15.65901 15.38809 0.003610 0.032659 -0.017481 4.78930 19.37820 14.15385 -0.019723 -0.005836 0.001666 2.92817 6.31192 11.17083 0.018091 -0.003465 -0.016337 4.75403 15.30180 18.92643 0.003811 -0.000096 -0.034209 1.88665 12.67407 18.99706 0.041442 0.009259 0.023991 0.28934 4.68184 16.68256 -0.000469 -0.007311 -0.005721 3.88028 2.92606 15.38809 0.003610 0.032659 -0.017481 0.83209 25.40703 18.99706 0.041442 0.009259 0.023991 1.64026 9.75441 10.32112 -0.010142 -0.028912 0.006853 7.73865 10.29838 11.20017 -0.026016 0.017661 0.013020 3.07850 6.00635 15.67538 0.000663 -0.002320 0.002721 4.65024 19.66734 9.62808 0.003417 -0.012566 0.007408 2.87641 3.53186 18.37888 -0.004513 0.021163 0.024008 0.58570 22.48737 10.32112 -0.010142 -0.028912 0.006853 5.98564 16.19641 15.54915 -0.005589 -0.007927 0.011918 6.68410 23.03134 11.20017 -0.026016 0.017661 0.013020 -0.12130 14.97465 14.49422 -0.020591 0.001252 0.035220 2.02394 18.73931 15.67538 0.000663 -0.002320 0.002721 5.70480 6.93439 9.62808 0.003417 -0.012566 0.007408 1.82186 16.26481 18.37888 -0.004513 0.021163 0.024008 4.64896 11.94159 20.01883 0.043099 -0.014215 -0.084305 7.04020 3.46346 15.54915 -0.005589 -0.007927 0.011918 0.93326 2.24170 14.49422 -0.020591 0.001252 0.035220 3.59440 24.67454 20.01883 0.043099 -0.014215 -0.084305 ----------------------------------------------------------------------------------- total drift: 0.017171 0.048449 -0.013543 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.1971430698 eV energy without entropy= -1372.1971430698 energy(sigma->0) = -1372.19714307 d Force = 0.5042410E-02[ 0.397E-03, 0.969E-02] d Energy = 0.5044145E-02-0.173E-05 d Force =-0.3541935E+02[-0.354E+02,-0.355E+02] d Ewald =-0.3541950E+02 0.148E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3789244E-02 (-0.3195415E+00) number of electron 1119.9999991 magnetization augmentation part 70.0743829 magnetization free energy = -0.135147855471E+04 energy without entropy= -0.135147855471E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7650253E-02 (-0.8329332E-02) number of electron 1119.9999991 magnetization augmentation part 70.0752602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 0.9570 free energy = -0.135148620497E+04 energy without entropy= -0.135148620497E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3896425E-03 (-0.1775752E-03) number of electron 1119.9999991 magnetization augmentation part 70.0744827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 1.0627 1.7002 free energy = -0.135148581532E+04 energy without entropy= -0.135148581532E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1213357E-03 (-0.1187126E-03) number of electron 1119.9999991 magnetization augmentation part 70.0740527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 2.0518 0.9822 0.8995 free energy = -0.135148569399E+04 energy without entropy= -0.135148569399E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.2849294E-05 (-0.1874724E-04) number of electron 1119.9999991 magnetization augmentation part 70.0741674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 2.3406 1.0576 1.0576 0.8203 free energy = -0.135148569684E+04 energy without entropy= -0.135148569684E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3694629E-05 (-0.5730705E-05) number of electron 1119.9999991 magnetization augmentation part 70.0741674 magnetization free energy = -0.135148570053E+04 energy without entropy= -0.135148570053E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3006 2 -42.7104 3 -43.3006 4 -42.7141 5 -42.8715 6 -42.8783 7 -42.6785 8 -42.7104 9 -42.6289 10 -42.7141 11 -42.8715 12 -42.9606 13 -42.8783 14 -42.6785 15 -42.6289 16 -42.9606 17 -98.0547 18 -98.7657 19 -98.7007 20 -98.1496 21 -98.0547 22 -98.4818 23 -98.7305 24 -98.7657 25 -98.7007 26 -98.1496 27 -98.6850 28 -98.4818 29 -98.7305 30 -98.5508 31 -98.6850 32 -98.5508 33 -77.6702 34 -77.8892 35 -77.8709 36 -77.1965 37 -78.7733 38 -77.6702 39 -78.0693 40 -78.4146 41 -78.2804 42 -78.4335 43 -77.6881 44 -78.2819 45 -78.3447 46 -77.4775 47 -78.3604 48 -77.9917 49 -77.9736 50 -77.8892 51 -78.2230 52 -78.3117 53 -77.8709 54 -78.1189 55 -78.4799 56 -78.3068 57 -78.2928 58 -77.8166 59 -77.1965 60 -77.7911 61 -78.0345 62 -78.5501 63 -78.5935 64 -78.8286 65 -78.6627 66 -78.7011 67 -78.4126 68 -78.1502 69 -78.7733 70 -78.7061 71 -79.0743 72 -78.5661 73 -78.6663 74 -78.8861 75 -78.1951 76 -78.0693 77 -78.4146 78 -78.1607 79 -78.2804 80 -78.4335 81 -77.6881 82 -78.3449 83 -78.2819 84 -78.3447 85 -77.4775 86 -78.1929 87 -78.3604 88 -77.9917 89 -77.9736 90 -78.1917 91 -78.2230 92 -78.3117 93 -78.1545 94 -78.1189 95 -78.4799 96 -78.2699 97 -78.3068 98 -78.2928 99 -77.8166 100 -78.1981 101 -77.7911 102 -78.0345 103 -77.8845 104 -78.5501 105 -78.8016 106 -78.2577 107 -78.8471 108 -78.5935 109 -78.8286 110 -78.6627 111 -78.7646 112 -78.7011 113 -78.4126 114 -78.1502 115 -78.8062 116 -78.7061 117 -79.0743 118 -79.1443 119 -78.5661 120 -78.6663 121 -78.8861 122 -78.6669 123 -78.1951 124 -78.5526 125 -78.1607 126 -78.3449 127 -78.1929 128 -78.1917 129 -78.1545 130 -78.2699 131 -78.1981 132 -77.8845 133 -78.8016 134 -78.2577 135 -78.8471 136 -78.7646 137 -78.8062 138 -79.1443 139 -78.6669 140 -78.5526 141 -42.5534 142 -42.0235 143 -41.8698 144 -42.2252 145 -41.8555 146 -42.1121 147 -41.4810 148 -41.6325 149 -42.3141 150 -42.4515 151 -41.8653 152 -41.8538 153 -41.7933 154 -42.1905 155 -41.7669 156 -41.2706 157 -42.5534 158 -41.9589 159 -42.3375 160 -42.0235 161 -42.0025 162 -42.3220 163 -41.5582 164 -42.1225 165 -42.8567 166 -42.1515 167 -42.0766 168 -41.8075 169 -41.6681 170 -42.3144 171 -41.8698 172 -42.5872 173 -42.2252 174 -42.2487 175 -41.4021 176 -43.0166 177 -41.7405 178 -40.8987 179 -41.8555 180 -42.1121 181 -41.4810 182 -41.8483 183 -41.6325 184 -42.3141 185 -42.4515 186 -42.3412 187 -41.8653 188 -41.8538 189 -41.7933 190 -42.2677 191 -42.1905 192 -41.7669 193 -41.2706 194 -41.8103 195 -41.9589 196 -42.3375 197 -42.5174 198 -42.0025 199 -42.3220 200 -42.8061 201 -41.5582 202 -42.1225 203 -42.8567 204 -42.1849 205 -42.1515 206 -42.0766 207 -41.8075 208 -41.9580 209 -41.6681 210 -42.1382 211 -42.3144 212 -42.1486 213 -42.5872 214 -42.2487 215 -41.4021 216 -43.0166 217 -41.7405 218 -40.8987 219 -41.8483 220 -42.3412 221 -42.2677 222 -41.8103 223 -42.5174 224 -42.8061 225 -42.1849 226 -41.9580 227 -42.1382 228 -42.1486 229 -39.1522 230 -38.5539 231 -38.7400 232 -38.7015 233 -38.8181 234 -39.1522 235 -38.9885 236 -38.5539 237 -38.7473 238 -38.7400 239 -38.7015 240 -38.8180 241 -38.7923 242 -38.9885 243 -38.7473 244 -38.7923 245 -96.4974 246 -96.3608 247 -96.9991 248 -96.6557 249 -96.7510 250 -96.4974 251 -97.3748 252 -96.3608 253 -97.1583 254 -96.9991 255 -96.6557 256 -96.7510 257 -96.1632 258 -97.3748 259 -97.1583 260 -96.1632 E-fermi : -3.4534 XC(G=0): -4.1920 alpha+bet : -3.4415 Fermi energy: -3.4534384929 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8584 2.00000 2 -31.8584 2.00000 3 -31.7096 2.00000 4 -31.7096 2.00000 5 -31.5454 2.00000 6 -31.5454 2.00000 7 -31.5218 2.00000 8 -31.5218 2.00000 9 -31.4828 2.00000 10 -31.4828 2.00000 11 -31.4667 2.00000 12 -31.4667 2.00000 13 -31.4181 2.00000 14 -31.4181 2.00000 15 -31.2739 2.00000 16 -31.2739 2.00000 17 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-0.021284 -0.041316 0.037622 4.21649 22.50573 17.72375 0.138521 -0.098743 -0.046440 -0.54312 24.40371 15.09549 -0.022340 0.058534 -0.011531 7.80358 1.11574 17.39991 -0.019122 -0.015890 -0.021661 5.56958 5.17717 17.64286 0.013461 0.044481 0.003786 7.48074 13.19331 10.63213 0.000077 0.019211 0.004958 5.90186 13.00208 10.60673 0.072770 0.002919 0.006518 1.62318 11.59955 11.66452 0.003320 -0.012154 -0.020258 1.28465 11.72885 13.18906 -0.014438 -0.020691 0.050310 6.93994 7.11165 11.26959 0.004958 -0.000901 -0.005747 0.80360 18.26765 14.05967 0.005159 0.001450 -0.000201 7.17163 0.42794 20.54057 -0.035717 -0.009475 -0.018084 7.65766 8.39432 11.85469 0.024527 -0.004364 -0.002594 0.06452 16.95686 13.59661 -0.004496 -0.023240 -0.012268 7.64716 1.93614 20.96951 -0.041142 -0.031578 -0.019336 2.68536 7.74880 16.66297 -0.047096 -0.006337 0.024292 4.99836 17.64828 8.80962 -0.012620 0.018219 -0.006368 2.56449 5.38801 19.68590 0.037476 -0.002453 -0.002335 1.86648 8.31909 17.90332 0.031297 0.014545 0.002973 6.40495 17.28358 8.26772 0.019803 0.029062 -0.012009 1.41614 5.25025 20.69970 -0.003869 -0.016667 0.012840 8.53530 0.46035 10.63213 0.000077 0.019211 0.004958 7.53100 10.75854 13.31132 -0.002744 -0.007484 0.027857 -1.01421 15.10750 11.23431 0.007651 0.029264 0.023356 6.95642 0.26913 10.60673 0.072770 0.002919 0.006518 6.02281 10.93839 13.57721 0.019984 -0.009910 -0.015811 -0.16296 14.43947 12.42324 -0.002725 0.010007 -0.017373 1.02722 8.55292 11.77863 0.014097 -0.009843 0.008227 6.72331 17.03020 13.83124 -0.009624 -0.007703 -0.000251 0.63642 1.07964 21.17083 -0.009714 -0.025320 0.021509 1.13502 8.37709 13.33651 0.013432 0.004381 0.010732 6.29620 16.96337 12.31707 0.022119 0.005057 0.009005 0.93237 2.51791 20.63822 0.036765 -0.002130 -0.037234 2.11242 8.22896 8.93421 -0.009499 0.001176 0.005811 2.57492 7.17315 7.85516 0.004045 0.000987 0.005335 0.56862 24.33250 11.66452 0.003320 -0.012154 -0.020258 5.73553 14.30892 13.74482 0.007642 -0.031532 0.003994 0.23010 24.46180 13.18906 -0.014438 -0.020691 0.050310 6.31190 12.84279 13.72374 -0.027420 -0.004966 0.005567 5.07310 19.30227 18.38530 -0.006741 0.041557 -0.007514 -0.03109 21.40538 20.05627 0.017299 0.042937 0.006873 4.97116 20.91825 18.42753 0.008562 0.018590 0.033458 0.32099 19.80030 19.90619 -0.005763 0.015497 -0.029493 5.88538 19.84460 11.26959 0.004958 -0.000901 -0.005747 1.85816 5.53469 14.05967 0.005159 0.001450 -0.000201 6.11707 13.16089 20.54057 -0.035717 -0.009475 -0.018084 0.63937 14.90267 17.72059 0.031369 0.027014 0.004221 6.60310 21.12728 11.85469 0.024527 -0.004364 -0.002594 1.11908 4.22391 13.59661 -0.004496 -0.023240 -0.012268 6.59260 14.66909 20.96951 -0.041142 -0.031578 -0.019336 -0.20560 14.29600 16.50999 0.013031 0.023101 -0.026965 1.63081 20.48176 16.66297 -0.047096 -0.006337 0.024292 6.05292 4.91532 8.80962 -0.012620 0.018219 -0.006368 1.50993 18.12097 19.68590 0.037476 -0.002453 -0.002335 4.35353 9.63098 17.39720 -0.055866 -0.049600 0.152200 0.81192 21.05204 17.90332 0.031297 0.014545 0.002973 7.45951 4.55062 8.26772 0.019803 0.029062 -0.012009 0.36159 17.98320 20.69970 -0.003869 -0.016667 0.012840 5.17764 10.48280 18.42376 0.034187 -0.099965 0.000261 6.47645 23.49150 13.31132 -0.002744 -0.007484 0.027857 0.04034 2.37455 11.23431 0.007651 0.029264 0.023356 -0.38472 11.64364 15.51137 -0.000651 -0.010238 -0.039899 4.96825 23.67135 13.57721 0.019984 -0.009910 -0.015811 0.89160 1.70651 12.42324 -0.002725 0.010007 -0.017373 0.82260 12.59688 15.15727 -0.022518 -0.048030 -0.017751 -0.02734 21.28587 11.77863 0.014097 -0.009843 0.008227 7.77787 4.29724 13.83124 -0.009624 -0.007703 -0.000251 -0.41814 13.81259 21.17083 -0.009714 -0.025320 0.021509 6.62682 14.61708 16.78893 0.008245 0.008982 -0.001901 0.08046 21.11005 13.33651 0.013432 0.004381 0.010732 7.35076 4.23042 12.31707 0.022119 0.005057 0.009005 -0.12219 15.25087 20.63822 0.036765 -0.002130 -0.037234 6.28427 13.09161 16.96084 -0.021938 -0.026393 0.032207 1.05786 20.96191 8.93421 -0.009499 0.001176 0.005811 5.05826 17.51688 16.91465 -0.011393 0.022020 0.002876 1.52036 19.90611 7.85516 0.004045 0.000987 0.005335 3.61791 18.04995 17.26116 0.012779 -0.010024 0.007552 6.79009 1.57596 13.74482 0.007642 -0.031532 0.003994 7.36646 0.10983 13.72374 -0.027420 -0.004966 0.005567 6.12766 6.56931 18.38530 -0.006741 0.041557 -0.007514 1.02347 8.67243 20.05627 0.017299 0.042937 0.006873 6.02572 8.18530 18.42753 0.008562 0.018590 0.033458 1.37555 7.06734 19.90619 -0.005763 0.015497 -0.029493 1.69393 2.16972 17.72059 0.031369 0.027014 0.004221 0.84896 1.56304 16.50999 0.013031 0.023101 -0.026965 3.29898 22.36393 17.39720 -0.055866 -0.049600 0.152200 4.12308 23.21575 18.42376 0.034187 -0.099965 0.000261 -1.43928 24.37660 15.51137 -0.000651 -0.010238 -0.039899 -0.23196 25.32983 15.15727 -0.022518 -0.048030 -0.017751 7.68138 1.88412 16.78893 0.008245 0.008982 -0.001901 7.33883 0.35866 16.96084 -0.021938 -0.026393 0.032207 6.11282 4.78393 16.91465 -0.011393 0.022020 0.002876 4.67247 5.31699 17.26116 0.012779 -0.010024 0.007552 8.82968 7.91924 9.19179 0.013808 0.002602 0.000888 4.73945 9.93881 10.29329 0.002845 0.007921 0.017308 5.84319 6.64596 14.15289 -0.017535 -0.007391 0.003571 1.87421 19.04418 11.17100 0.018070 -0.003521 -0.015297 5.81022 2.56858 18.92491 0.003767 0.002301 -0.033008 7.77512 20.65220 9.19179 0.013808 0.002602 0.000888 -0.76533 17.41402 16.68214 -0.000172 -0.006604 -0.007773 3.68489 22.67176 10.29329 0.002845 0.007921 0.017308 2.82514 15.65965 15.38745 0.003769 0.035303 -0.017067 4.78863 19.37892 14.15289 -0.017535 -0.007391 0.003571 2.92877 6.31122 11.17100 0.018070 -0.003521 -0.015297 4.75566 15.30154 18.92491 0.003767 0.002301 -0.033008 1.88815 12.67351 18.99700 0.039191 0.011437 0.024141 0.28922 4.68107 16.68214 -0.000172 -0.006604 -0.007773 3.87970 2.92670 15.38745 0.003769 0.035303 -0.017067 0.83359 25.40647 18.99700 0.039191 0.011437 0.024141 1.63976 9.75384 10.32136 -0.010384 -0.026843 0.006951 7.73663 10.29945 11.20021 -0.023858 0.018091 0.013422 3.07765 6.00737 15.67716 -0.000343 -0.002885 0.002355 4.65027 19.66709 9.62888 0.003326 -0.009039 0.007641 2.87776 3.53029 18.38078 -0.001961 0.024304 0.025065 0.58521 22.48680 10.32136 -0.010384 -0.026843 0.006951 5.98477 16.19559 15.54936 -0.005488 -0.005185 0.012332 6.68207 23.03241 11.20021 -0.023858 0.018091 0.013422 -0.12213 14.97465 14.49544 -0.019784 0.004817 0.033185 2.02309 18.74033 15.67716 -0.000343 -0.002885 0.002355 5.70483 6.93414 9.62888 0.003326 -0.009039 0.007641 1.82320 16.26324 18.38078 -0.001961 0.024304 0.025065 4.65215 11.93527 20.01192 0.040920 -0.008222 -0.079314 7.03933 3.46263 15.54936 -0.005488 -0.005185 0.012332 0.93243 2.24169 14.49544 -0.019784 0.004817 0.033185 3.59759 24.66822 20.01192 0.040920 -0.008222 -0.079314 ----------------------------------------------------------------------------------- total drift: 0.019062 0.024878 -0.014675 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2090690577 eV energy without entropy= -1372.2090690577 energy(sigma->0) = -1372.20906906 d Force = 0.1184182E-01[ 0.844E-02, 0.152E-01] d Energy = 0.1192599E-01-0.842E-04 d Force =-0.3516687E+02[-0.351E+02,-0.352E+02] d Ewald =-0.3516694E+02 0.698E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011926 1 .order -0.011842 -0.015244 -0.008439 (g-gl).g = 0.602E-01 g.g = 0.604E-01 gl.gl = 0.498E-01 g(Force) = 0.604E-01 g(Stress)= 0.000E+00 ortho = 0.109E-02 gamma = 1.20886 trial = 0.24693 opt step = 0.51232 (harmonic = 0.55318) maximal distance =0.01113316 next E = -1372.213709 (d E = -0.01657) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4067490E-02 (-0.3689703E+00) number of electron 1119.9999990 magnetization augmentation part 70.0729520 magnetization free energy = -0.135148162935E+04 energy without entropy= -0.135148162935E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.8840216E-02 (-0.9639919E-02) number of electron 1119.9999990 magnetization augmentation part 70.0739538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9607 0.9607 free energy = -0.135149046956E+04 energy without entropy= -0.135149046956E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4561782E-03 (-0.2045368E-03) number of electron 1119.9999990 magnetization augmentation part 70.0731264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 1.0595 1.7147 free energy = -0.135149001338E+04 energy without entropy= -0.135149001338E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1492151E-03 (-0.1354443E-03) number of electron 1119.9999990 magnetization augmentation part 70.0726298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 2.0680 0.9763 0.9060 free energy = -0.135148986417E+04 energy without entropy= -0.135148986417E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.3219044E-05 (-0.2206037E-04) number of electron 1119.9999990 magnetization augmentation part 70.0727567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 2.3478 1.0561 1.0561 0.8176 free energy = -0.135148986739E+04 energy without entropy= -0.135148986739E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.5293768E-05 (-0.6644659E-05) number of electron 1119.9999990 magnetization augmentation part 70.0727567 magnetization free energy = -0.135148987268E+04 energy without entropy= -0.135148987268E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2977 2 -42.7076 3 -43.2977 4 -42.7153 5 -42.8662 6 -42.8808 7 -42.6773 8 -42.7076 9 -42.6259 10 -42.7153 11 -42.8662 12 -42.9540 13 -42.8808 14 -42.6773 15 -42.6259 16 -42.9540 17 -98.0550 18 -98.7656 19 -98.7021 20 -98.1498 21 -98.0550 22 -98.4805 23 -98.7244 24 -98.7656 25 -98.7021 26 -98.1498 27 -98.6822 28 -98.4805 29 -98.7244 30 -98.5424 31 -98.6822 32 -98.5424 33 -77.6574 34 -77.9002 35 -77.8520 36 -77.2172 37 -78.7714 38 -77.6574 39 -78.0632 40 -78.4108 41 -78.2967 42 -78.4191 43 -77.6927 44 -78.2733 45 -78.3420 46 -77.4608 47 -78.3643 48 -78.0152 49 -77.9755 50 -77.9002 51 -78.2270 52 -78.3120 53 -77.8520 54 -78.1158 55 -78.4776 56 -78.2952 57 -78.2931 58 -77.8259 59 -77.2172 60 -77.7906 61 -78.0163 62 -78.5474 63 -78.5926 64 -78.8285 65 -78.6606 66 -78.7077 67 -78.4097 68 -78.1556 69 -78.7714 70 -78.7004 71 -79.0756 72 -78.5646 73 -78.6617 74 -78.8885 75 -78.1983 76 -78.0632 77 -78.4108 78 -78.1591 79 -78.2967 80 -78.4191 81 -77.6927 82 -78.3415 83 -78.2733 84 -78.3420 85 -77.4608 86 -78.1950 87 -78.3643 88 -78.0152 89 -77.9755 90 -78.1971 91 -78.2270 92 -78.3120 93 -78.1455 94 -78.1158 95 -78.4776 96 -78.2587 97 -78.2952 98 -78.2931 99 -77.8259 100 -78.1833 101 -77.7906 102 -78.0163 103 -77.8716 104 -78.5474 105 -78.7955 106 -78.2538 107 -78.8460 108 -78.5926 109 -78.8285 110 -78.6606 111 -78.7543 112 -78.7077 113 -78.4097 114 -78.1556 115 -78.8029 116 -78.7004 117 -79.0756 118 -79.1448 119 -78.5646 120 -78.6617 121 -78.8885 122 -78.6592 123 -78.1983 124 -78.5473 125 -78.1591 126 -78.3415 127 -78.1950 128 -78.1971 129 -78.1455 130 -78.2587 131 -78.1833 132 -77.8716 133 -78.7955 134 -78.2538 135 -78.8460 136 -78.7543 137 -78.8029 138 -79.1448 139 -78.6592 140 -78.5473 141 -42.5433 142 -42.0225 143 -41.8625 144 -42.2175 145 -41.8569 146 -42.1196 147 -41.4842 148 -41.6329 149 -42.3087 150 -42.4455 151 -41.8727 152 -41.8560 153 -41.7956 154 -42.1876 155 -41.7568 156 -41.2757 157 -42.5433 158 -41.9506 159 -42.3323 160 -42.0225 161 -41.9961 162 -42.3383 163 -41.5552 164 -42.1180 165 -42.8624 166 -42.1434 167 -42.0712 168 -41.8116 169 -41.6726 170 -42.3149 171 -41.8625 172 -42.5833 173 -42.2175 174 -42.2480 175 -41.3928 176 -43.0155 177 -41.7459 178 -40.8905 179 -41.8569 180 -42.1196 181 -41.4842 182 -41.8372 183 -41.6329 184 -42.3087 185 -42.4455 186 -42.3223 187 -41.8727 188 -41.8560 189 -41.7956 190 -42.2811 191 -42.1876 192 -41.7568 193 -41.2757 194 -41.7949 195 -41.9506 196 -42.3323 197 -42.5243 198 -41.9961 199 -42.3383 200 -42.8130 201 -41.5552 202 -42.1180 203 -42.8624 204 -42.1853 205 -42.1434 206 -42.0712 207 -41.8116 208 -41.9440 209 -41.6726 210 -42.1303 211 -42.3149 212 -42.1449 213 -42.5833 214 -42.2480 215 -41.3928 216 -43.0155 217 -41.7459 218 -40.8905 219 -41.8372 220 -42.3223 221 -42.2811 222 -41.7949 223 -42.5243 224 -42.8130 225 -42.1853 226 -41.9440 227 -42.1303 228 -42.1449 229 -39.1561 230 -38.5579 231 -38.7328 232 -38.6986 233 -38.8140 234 -39.1561 235 -38.9874 236 -38.5579 237 -38.7392 238 -38.7328 239 -38.6986 240 -38.8140 241 -38.7883 242 -38.9874 243 -38.7392 244 -38.7883 245 -96.5009 246 -96.3594 247 -96.9933 248 -96.6549 249 -96.7485 250 -96.5009 251 -97.3672 252 -96.3594 253 -97.1538 254 -96.9933 255 -96.6549 256 -96.7485 257 -96.1638 258 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13.19004 -0.006336 -0.009850 0.039693 6.94090 7.11341 11.26934 -0.002136 -0.007552 -0.010613 0.80361 18.26607 14.05904 0.020402 0.015491 0.016915 7.17193 0.42638 20.54101 -0.028860 -0.000094 -0.019293 7.65879 8.39503 11.85511 0.023940 -0.002567 -0.001426 0.06594 16.95559 13.59491 -0.006826 -0.008051 -0.014511 7.64701 1.93625 20.96902 -0.047881 -0.029081 -0.017657 2.68546 7.75010 16.66656 -0.044203 -0.019641 0.012288 4.99651 17.64828 8.81027 -0.016142 0.034777 -0.001659 2.56620 5.38705 19.68764 0.032605 0.002308 -0.001067 1.86590 8.32260 17.90522 0.042982 0.016625 -0.007734 6.40429 17.28432 8.26675 -0.038166 0.010638 0.003192 1.41596 5.24951 20.69954 -0.012289 -0.022138 0.014428 8.53687 0.46134 10.63211 -0.025024 0.029760 -0.004979 7.53237 10.75912 13.31361 -0.023110 0.002199 0.045377 -1.01485 15.10842 11.23581 0.007100 0.025303 0.025098 6.95755 0.26924 10.60797 0.082904 0.008339 0.003163 6.02293 10.93686 13.57750 0.028169 -0.007427 -0.011930 -0.16397 14.43970 12.42387 -0.001648 0.003639 0.041033 1.02967 8.55179 11.77877 0.011357 -0.016056 0.012131 6.72307 17.03004 13.83121 -0.010504 -0.007978 0.002491 0.63740 1.08148 21.17183 -0.018457 -0.048651 0.033047 1.13399 8.37661 13.33728 0.008229 -0.012149 -0.014904 6.29656 16.96293 12.31689 0.025857 0.009692 0.014006 0.93381 2.51693 20.63822 0.043737 0.000280 -0.048361 2.11226 8.22889 8.93448 -0.009169 0.005959 0.008284 2.57400 7.17342 7.85472 -0.001536 0.001859 0.013327 0.56849 24.33234 11.66495 0.006606 0.003297 -0.004165 5.73688 14.30767 13.74425 0.007718 -0.024728 0.009016 0.23132 24.46129 13.19004 -0.006336 -0.009850 0.039693 6.31021 12.84083 13.72588 -0.004842 -0.022664 0.018858 5.07300 19.30672 18.38310 -0.002870 0.062600 -0.001262 -0.02906 21.40467 20.05450 0.012546 0.042860 0.005317 4.97311 20.92402 18.43173 -0.014002 0.040836 0.010878 0.32271 19.79911 19.90685 -0.013310 0.017268 -0.043130 5.88634 19.84637 11.26934 -0.002136 -0.007552 -0.010613 1.85817 5.53312 14.05904 0.020402 0.015491 0.016915 6.11737 13.15934 20.54101 -0.028860 -0.000094 -0.019293 0.64146 14.90205 17.72180 0.022399 0.020752 -0.003652 6.60423 21.12798 11.85511 0.023940 -0.002567 -0.001426 1.12050 4.22264 13.59491 -0.006826 -0.008051 -0.014511 6.59245 14.66920 20.96902 -0.047881 -0.029081 -0.017657 -0.20444 14.29700 16.50914 0.022194 0.021700 0.003677 1.63090 20.48306 16.66656 -0.044203 -0.019641 0.012288 6.05107 4.91533 8.81027 -0.016142 0.034777 -0.001659 1.51164 18.12001 19.68764 0.032605 0.002308 -0.001067 4.35256 9.61551 17.39825 -0.105641 -0.065968 0.115843 0.81134 21.05555 17.90522 0.042982 0.016625 -0.007734 7.45885 4.55136 8.26675 -0.038166 0.010638 0.003192 0.36140 17.98247 20.69954 -0.012289 -0.022138 0.014428 5.16332 10.48382 18.41778 0.061102 -0.094192 0.014165 6.47781 23.49207 13.31361 -0.023110 0.002199 0.045377 0.03971 2.37546 11.23581 0.007100 0.025303 0.025098 -0.38446 11.64285 15.51036 -0.023901 -0.003906 -0.029575 4.96837 23.66981 13.57750 0.028169 -0.007427 -0.011930 0.89059 1.70675 12.42387 -0.001648 0.003639 0.041033 0.82362 12.59574 15.15933 -0.016984 -0.020099 -0.016687 -0.02488 21.28475 11.77877 0.011357 -0.016056 0.012131 7.77763 4.29709 13.83121 -0.010504 -0.007978 0.002491 -0.41716 13.81443 21.17183 -0.018457 -0.048651 0.033047 6.62667 14.61610 16.78922 0.004127 0.024153 -0.020583 0.07943 21.10956 13.33728 0.008229 -0.012149 -0.014904 7.35112 4.22997 12.31689 0.025857 0.009692 0.014006 -0.12075 15.24989 20.63822 0.043737 0.000280 -0.048361 6.28329 13.09043 16.96210 -0.016961 -0.010417 0.033344 1.05771 20.96184 8.93448 -0.009169 0.005959 0.008284 5.05844 17.51729 16.91496 -0.021345 0.028022 0.004909 1.51944 19.90638 7.85472 -0.001536 0.001859 0.013327 3.61779 18.05161 17.26286 0.013153 -0.011871 -0.000780 6.79144 1.57471 13.74425 0.007718 -0.024728 0.009016 7.36476 0.10788 13.72588 -0.004842 -0.022664 0.018858 6.12756 6.57377 18.38310 -0.002870 0.062600 -0.001262 1.02550 8.67171 20.05450 0.012546 0.042860 0.005317 6.02767 8.19107 18.43173 -0.014002 0.040836 0.010878 1.37727 7.06616 19.90685 -0.013310 0.017268 -0.043130 1.69602 2.16909 17.72180 0.022399 0.020752 -0.003652 0.85012 1.56405 16.50914 0.022194 0.021700 0.003677 3.29800 22.34847 17.39825 -0.105641 -0.065968 0.115843 4.10876 23.21677 18.41778 0.061102 -0.094192 0.014165 -1.43902 24.37581 15.51036 -0.023901 -0.003906 -0.029575 -0.23094 25.32869 15.15933 -0.016984 -0.020099 -0.016687 7.68123 1.88314 16.78922 0.004127 0.024153 -0.020583 7.33785 0.35747 16.96210 -0.016961 -0.010417 0.033344 6.11300 4.78433 16.91496 -0.021345 0.028022 0.004909 4.67235 5.31865 17.26286 0.013153 -0.011871 -0.000780 8.82925 7.92021 9.19209 0.013684 0.003846 0.001871 4.73865 9.93920 10.29185 0.004792 0.002714 0.020712 5.84247 6.64673 14.15185 -0.014879 -0.009942 0.006981 1.87486 19.04343 11.17118 0.018943 -0.004337 -0.013689 5.81197 2.56830 18.92329 0.004019 0.004365 -0.032356 7.77469 20.65317 9.19209 0.013684 0.003846 0.001871 -0.76546 17.41320 16.68169 0.000019 -0.005379 -0.009729 3.68409 22.67216 10.29185 0.004792 0.002714 0.020712 2.82453 15.66034 15.38675 0.003924 0.036781 -0.015220 4.78791 19.37968 14.15185 -0.014879 -0.009942 0.006981 2.92942 6.31047 11.17118 0.018943 -0.004337 -0.013689 4.75741 15.30126 18.92329 0.004019 0.004365 -0.032356 1.88977 12.67291 18.99693 0.035969 0.013172 0.024898 0.28910 4.68024 16.68169 0.000019 -0.005379 -0.009729 3.87908 2.92738 15.38675 0.003924 0.036781 -0.015220 0.83521 25.40587 18.99693 0.035969 0.013172 0.024898 1.63923 9.75323 10.32162 -0.009633 -0.023429 0.006427 7.73445 10.30060 11.20026 -0.022546 0.016952 0.012558 3.07674 6.00847 15.67907 -0.001265 -0.004540 0.001783 4.65030 19.66682 9.62973 0.003097 -0.006315 0.008718 2.87920 3.52860 18.38283 -0.000534 0.029204 0.025494 0.58467 22.48619 10.32162 -0.009633 -0.023429 0.006427 5.98384 16.19470 15.54959 -0.004234 -0.001871 0.014286 6.67989 23.03355 11.20026 -0.022546 0.016952 0.012558 -0.12301 14.97464 14.49675 -0.018923 0.007457 0.031415 2.02218 18.74142 15.67907 -0.001265 -0.004540 0.001783 5.70486 6.93386 9.62973 0.003097 -0.006315 0.008718 1.82465 16.26155 18.38283 -0.000534 0.029204 0.025494 4.65557 11.92847 20.00448 0.037923 -0.001956 -0.074465 7.03840 3.46175 15.54959 -0.004234 -0.001871 0.014286 0.93155 2.24168 14.49675 -0.018923 0.007457 0.031415 3.60101 24.66143 20.00448 0.037923 -0.001956 -0.074465 ----------------------------------------------------------------------------------- total drift: 0.016751 0.013643 -0.000607 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2143223807 eV energy without entropy= -1372.2143223807 energy(sigma->0) = -1372.21432238 d Force = 0.5175752E-02[ 0.128E-02, 0.907E-02] d Energy = 0.5253323E-02-0.776E-04 d Force =-0.3772309E+02[-0.377E+02,-0.378E+02] d Ewald =-0.3772317E+02 0.767E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5206048E-02 (-0.2495095E+00) number of electron 1119.9999992 magnetization augmentation part 70.0714536 magnetization free energy = -0.135149507344E+04 energy without entropy= -0.135149507344E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5976062E-02 (-0.6566467E-02) number of electron 1119.9999992 magnetization augmentation part 70.0719336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8854 0.8854 free energy = -0.135150104950E+04 energy without entropy= -0.135150104950E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2559295E-03 (-0.1428995E-03) number of electron 1119.9999992 magnetization augmentation part 70.0715621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 1.0869 1.5818 free energy = -0.135150079357E+04 energy without entropy= -0.135150079357E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.9518060E-04 (-0.9865049E-04) number of electron 1119.9999992 magnetization augmentation part 70.0712129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2720 1.9319 1.0516 0.8326 free energy = -0.135150069839E+04 energy without entropy= -0.135150069839E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.2060799E-05 (-0.1624129E-04) number of electron 1119.9999992 magnetization augmentation part 70.0712731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.3619 1.0439 1.0439 0.8201 free energy = -0.135150070045E+04 energy without entropy= -0.135150070045E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5440030E-05 (-0.4686504E-05) number of electron 1119.9999992 magnetization augmentation part 70.0712731 magnetization free energy = -0.135150070589E+04 energy without entropy= -0.135150070589E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3020 2 -42.7106 3 -43.3020 4 -42.7143 5 -42.8640 6 -42.8823 7 -42.6756 8 -42.7106 9 -42.6238 10 -42.7143 11 -42.8640 12 -42.9533 13 -42.8823 14 -42.6756 15 -42.6238 16 -42.9533 17 -98.0521 18 -98.7678 19 -98.6978 20 -98.1489 21 -98.0521 22 -98.4796 23 -98.7248 24 -98.7678 25 -98.6978 26 -98.1489 27 -98.6820 28 -98.4796 29 -98.7248 30 -98.5377 31 -98.6820 32 -98.5377 33 -77.6554 34 -77.8974 35 -77.8557 36 -77.2073 37 -78.7720 38 -77.6554 39 -78.0610 40 -78.4096 41 -78.2943 42 -78.4182 43 -77.6793 44 -78.2786 45 -78.3475 46 -77.4656 47 -78.3625 48 -77.9995 49 -77.9827 50 -77.8974 51 -78.2205 52 -78.3062 53 -77.8557 54 -78.1163 55 -78.4722 56 -78.3029 57 -78.2903 58 -77.8249 59 -77.2073 60 -77.7969 61 -78.0295 62 -78.5450 63 -78.5945 64 -78.8321 65 -78.6622 66 -78.7164 67 -78.4008 68 -78.1511 69 -78.7720 70 -78.6992 71 -79.0803 72 -78.5650 73 -78.6639 74 -78.8884 75 -78.1970 76 -78.0610 77 -78.4096 78 -78.1481 79 -78.2943 80 -78.4182 81 -77.6793 82 -78.3451 83 -78.2786 84 -78.3475 85 -77.4656 86 -78.1918 87 -78.3625 88 -77.9995 89 -77.9827 90 -78.1955 91 -78.2205 92 -78.3062 93 -78.1439 94 -78.1163 95 -78.4722 96 -78.2525 97 -78.3029 98 -78.2903 99 -77.8249 100 -78.1806 101 -77.7969 102 -78.0295 103 -77.8729 104 -78.5450 105 -78.7927 106 -78.2517 107 -78.8461 108 -78.5945 109 -78.8321 110 -78.6622 111 -78.7465 112 -78.7164 113 -78.4008 114 -78.1511 115 -78.8051 116 -78.6992 117 -79.0803 118 -79.1473 119 -78.5650 120 -78.6639 121 -78.8884 122 -78.6544 123 -78.1970 124 -78.5465 125 -78.1481 126 -78.3451 127 -78.1918 128 -78.1955 129 -78.1439 130 -78.2525 131 -78.1806 132 -77.8729 133 -78.7927 134 -78.2517 135 -78.8461 136 -78.7465 137 -78.8051 138 -79.1473 139 -78.6544 140 -78.5465 141 -42.5437 142 -42.0306 143 -41.8624 144 -42.1988 145 -41.8589 146 -42.1224 147 -41.4854 148 -41.6395 149 -42.3158 150 -42.4425 151 -41.8800 152 -41.8422 153 -41.7869 154 -42.1970 155 -41.7454 156 -41.2604 157 -42.5437 158 -41.9509 159 -42.3377 160 -42.0306 161 -41.9947 162 -42.3385 163 -41.5533 164 -42.1180 165 -42.8494 166 -42.1441 167 -42.0804 168 -41.8206 169 -41.6710 170 -42.3148 171 -41.8624 172 -42.5820 173 -42.1988 174 -42.2485 175 -41.4000 176 -42.9989 177 -41.7347 178 -40.8907 179 -41.8589 180 -42.1224 181 -41.4854 182 -41.8201 183 -41.6395 184 -42.3158 185 -42.4425 186 -42.3073 187 -41.8800 188 -41.8422 189 -41.7869 190 -42.2581 191 -42.1970 192 -41.7454 193 -41.2604 194 -41.7822 195 -41.9509 196 -42.3377 197 -42.5301 198 -41.9947 199 -42.3385 200 -42.8286 201 -41.5533 202 -42.1180 203 -42.8494 204 -42.1771 205 -42.1441 206 -42.0804 207 -41.8206 208 -41.9424 209 -41.6710 210 -42.1311 211 -42.3148 212 -42.1446 213 -42.5820 214 -42.2485 215 -41.4000 216 -42.9989 217 -41.7347 218 -40.8907 219 -41.8201 220 -42.3073 221 -42.2581 222 -41.7822 223 -42.5301 224 -42.8286 225 -42.1771 226 -41.9424 227 -42.1311 228 -42.1446 229 -39.1547 230 -38.5564 231 -38.7367 232 -38.6994 233 -38.8165 234 -39.1547 235 -38.9888 236 -38.5564 237 -38.7391 238 -38.7367 239 -38.6994 240 -38.8165 241 -38.7877 242 -38.9888 243 -38.7391 244 -38.7877 245 -96.5023 246 -96.3569 247 -96.9953 248 -96.6545 249 -96.7498 250 -96.5023 251 -97.3674 252 -96.3569 253 -97.1544 254 -96.9953 255 -96.6545 256 -96.7498 257 -96.1684 258 -97.3674 259 -97.1544 260 -96.1684 E-fermi : -3.4538 XC(G=0): -4.1978 alpha+bet : -3.4415 Fermi energy: -3.4537947996 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8610 2.00000 2 -31.8609 2.00000 3 -31.7099 2.00000 4 -31.7099 2.00000 5 -31.5438 2.00000 6 -31.5438 2.00000 7 -31.5173 2.00000 8 -31.5173 2.00000 9 -31.4748 2.00000 10 -31.4748 2.00000 11 -31.4633 2.00000 12 -31.4633 2.00000 13 -31.4162 2.00000 14 -31.4162 2.00000 15 -31.2764 2.00000 16 -31.2764 2.00000 17 -27.1838 2.00000 18 -27.1838 2.00000 19 -27.1423 2.00000 20 -27.1423 2.00000 21 -27.0366 2.00000 22 -27.0366 2.00000 23 -27.0359 2.00000 24 -27.0359 2.00000 25 -26.9596 2.00000 26 -26.9596 2.00000 27 -26.8192 2.00000 28 -26.8192 2.00000 29 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0.040245 0.008154 7.48311 13.19546 10.63203 -0.019792 0.030890 -0.004259 5.90503 13.00241 10.60893 0.058237 -0.005717 0.009087 1.62305 11.59931 11.66520 0.006680 0.001963 -0.006011 1.28669 11.72781 13.19135 0.023254 0.020701 -0.008400 6.94159 7.11462 11.26901 -0.006284 -0.008331 -0.014771 0.80391 18.26512 14.05882 0.016351 0.012801 0.014483 7.17174 0.42522 20.54105 -0.012122 0.009380 -0.023189 7.65997 8.39552 11.85540 0.021691 0.013891 -0.004449 0.06690 16.95453 13.59343 -0.009933 -0.020530 -0.007027 7.64620 1.93591 20.96840 -0.042576 -0.036838 -0.021315 2.68489 7.75079 16.66941 -0.042616 -0.020838 0.005960 4.99489 17.64880 8.81073 0.002032 0.014776 -0.010712 2.56795 5.38637 19.68892 0.018644 0.017267 0.014894 1.86610 8.32546 17.90652 0.029118 0.010757 0.010895 6.40324 17.28502 8.26607 -0.039163 0.011359 0.007208 1.41565 5.24865 20.69963 -0.002473 -0.009610 0.006016 8.53767 0.46251 10.63203 -0.019792 0.030890 -0.004259 7.53306 10.75958 13.31597 -0.026097 0.005215 0.049660 -1.01522 15.10947 11.23730 -0.002729 0.027235 0.021595 6.95959 0.26945 10.60893 0.058237 -0.005717 0.009087 6.02343 10.93561 13.57755 0.017693 -0.007107 -0.012586 -0.16475 14.43993 12.42493 -0.003665 0.002087 0.030231 1.03167 8.55072 11.77906 0.008935 -0.020714 0.013934 6.72274 17.02981 13.83122 -0.009804 -0.005906 -0.004112 0.63786 1.08214 21.17306 0.003682 -0.025604 -0.008300 1.13333 8.37607 13.33765 0.009244 -0.013132 -0.012644 6.29720 16.96274 12.31695 0.004451 -0.008387 -0.009186 0.93551 2.51621 20.63751 0.038060 0.043079 -0.041374 2.11202 8.22892 8.93481 -0.009390 0.002141 0.007322 2.57329 7.17365 7.85458 0.000358 0.001391 0.010880 0.56849 24.33226 11.66520 0.006680 0.001963 -0.006011 5.73800 14.30637 13.74396 0.007632 -0.021332 0.009958 0.23213 24.46076 13.19135 0.023254 0.020701 -0.008400 6.30887 12.83905 13.72775 0.010162 -0.034232 0.026299 5.07289 19.31096 18.38144 -0.013354 0.041456 -0.009962 -0.02737 21.40475 20.05325 -0.004971 -0.014268 -0.033263 4.97436 20.92892 18.43502 -0.001323 0.015628 0.014492 0.32380 19.79847 19.90671 -0.007060 0.003287 -0.043844 5.88703 19.84758 11.26901 -0.006284 -0.008331 -0.014771 1.85847 5.53216 14.05882 0.016351 0.012801 0.014483 6.11718 13.15817 20.54105 -0.012122 0.009380 -0.023189 0.64334 14.90188 17.72265 -0.002767 -0.007359 -0.011168 6.60541 21.12848 11.85540 0.021691 0.013891 -0.004449 1.12146 4.22157 13.59343 -0.009933 -0.020530 -0.007027 6.59164 14.66886 20.96840 -0.042576 -0.036838 -0.021315 -0.20326 14.29807 16.50855 0.026344 0.015692 0.030566 1.63033 20.48374 16.66941 -0.042616 -0.020838 0.005960 6.04945 4.91584 8.81073 0.002032 0.014776 -0.010712 1.51339 18.11932 19.68892 0.018644 0.017267 0.014894 4.35030 9.60301 17.40072 -0.015491 -0.063078 0.119936 0.81154 21.05841 17.90652 0.029118 0.010757 0.010895 7.45780 4.55207 8.26607 -0.039163 0.011359 0.007208 0.36109 17.98160 20.69963 -0.002473 -0.009610 0.006016 5.15352 10.48321 18.41353 0.096217 -0.097243 0.015962 6.47850 23.49253 13.31597 -0.026097 0.005215 0.049660 0.03933 2.37652 11.23730 -0.002729 0.027235 0.021595 -0.38461 11.64221 15.50917 -0.031388 0.002056 -0.026576 4.96887 23.66856 13.57755 0.017693 -0.007107 -0.012586 0.88981 1.70697 12.42493 -0.003665 0.002087 0.030231 0.82413 12.59460 15.16063 -0.004376 0.030635 -0.012107 -0.02288 21.28367 11.77906 0.008935 -0.020714 0.013934 7.77730 4.29685 13.83122 -0.009804 -0.005906 -0.004112 -0.41670 13.81510 21.17306 0.003682 -0.025604 -0.008300 6.62662 14.61572 16.78914 0.004328 0.004242 -0.012862 0.07877 21.10902 13.33765 0.009244 -0.013132 -0.012644 7.35176 4.22978 12.31695 0.004451 -0.008387 -0.009186 -0.11905 15.24916 20.63751 0.038060 0.043079 -0.041374 6.28231 13.08939 16.96352 -0.023481 -0.014382 0.021887 1.05746 20.96187 8.93481 -0.009390 0.002141 0.007322 5.05826 17.51800 16.91527 -0.020123 0.028501 0.001766 1.51873 19.90660 7.85458 0.000358 0.001391 0.010880 3.61789 18.05268 17.26411 0.015362 -0.012571 -0.001884 6.79256 1.57342 13.74396 0.007632 -0.021332 0.009958 7.36343 0.10609 13.72775 0.010162 -0.034232 0.026299 6.12745 6.57800 18.38144 -0.013354 0.041456 -0.009962 1.02719 8.67180 20.05325 -0.004971 -0.014268 -0.033263 6.02891 8.19596 18.43502 -0.001323 0.015628 0.014492 1.37836 7.06552 19.90671 -0.007060 0.003287 -0.043844 1.69790 2.16893 17.72265 -0.002767 -0.007359 -0.011168 0.85130 1.56511 16.50855 0.026344 0.015692 0.030566 3.29574 22.33597 17.40072 -0.015491 -0.063078 0.119936 4.09896 23.21617 18.41353 0.096217 -0.097243 0.015962 -1.43917 24.37516 15.50917 -0.031388 0.002056 -0.026576 -0.23043 25.32755 15.16063 -0.004376 0.030635 -0.012107 7.68118 1.88276 16.78914 0.004328 0.004242 -0.012862 7.33687 0.35644 16.96352 -0.023481 -0.014382 0.021887 6.11282 4.78504 16.91527 -0.020123 0.028501 0.001766 4.67245 5.31972 17.26411 0.015362 -0.012571 -0.001884 8.82913 7.92100 9.19233 0.013167 0.000858 0.001046 4.73812 9.93954 10.29108 0.004661 0.003446 0.020503 5.84172 6.64716 14.15117 -0.013029 -0.010927 0.008412 1.87561 19.04280 11.17112 0.016711 -0.002593 -0.015662 5.81333 2.56816 18.92160 0.004163 0.006516 -0.032821 7.77457 20.65395 9.19233 0.013167 0.000858 0.001046 -0.76555 17.41250 16.68120 0.000771 -0.005281 -0.008953 3.68356 22.67249 10.29108 0.004661 0.003446 0.020503 2.82412 15.66138 15.38601 0.002443 0.035980 -0.012607 4.78716 19.38011 14.15117 -0.013029 -0.010927 0.008412 2.93017 6.30985 11.17112 0.016711 -0.002593 -0.015662 4.75877 15.30111 18.92160 0.004163 0.006516 -0.032821 1.89149 12.67265 18.99724 0.031379 0.013889 0.024020 0.28901 4.67955 16.68120 0.000771 -0.005281 -0.008953 3.87868 2.92843 15.38601 0.002443 0.035980 -0.012607 0.83694 25.40561 18.99724 0.031379 0.013889 0.024020 1.63869 9.75244 10.32191 -0.008840 -0.020951 0.007113 7.73250 10.30170 11.20048 -0.017551 0.015248 0.012902 3.07604 6.00922 15.68052 -0.003615 -0.003636 -0.000171 4.65037 19.66652 9.63050 0.002794 -0.004289 0.008394 2.88027 3.52776 18.38472 0.000619 0.028670 0.021959 0.58413 22.48540 10.32191 -0.008840 -0.020951 0.007113 5.98308 16.19402 15.54997 -0.003650 0.000923 0.014315 6.67794 23.03466 11.20048 -0.017551 0.015248 0.012902 -0.12395 14.97474 14.49819 -0.017708 0.008252 0.027193 2.02149 18.74217 15.68052 -0.003615 -0.003636 -0.000171 5.70493 6.93357 9.63050 0.002794 -0.004289 0.008394 1.82572 16.26071 18.38472 0.000619 0.028670 0.021959 4.65868 11.92337 19.99785 0.034662 0.002306 -0.069359 7.03763 3.46106 15.54997 -0.003650 0.000923 0.014315 0.93061 2.24179 14.49819 -0.017708 0.008252 0.027193 3.60412 24.65633 19.99785 0.034662 0.002306 -0.069359 ----------------------------------------------------------------------------------- total drift: 0.017985 -0.003593 0.000346 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2257748129 eV energy without entropy= -1372.2257748129 energy(sigma->0) = -1372.22577481 d Force = 0.1131733E-01[ 0.880E-02, 0.138E-01] d Energy = 0.1145243E-01-0.135E-03 d Force =-0.2910971E+02[-0.291E+02,-0.291E+02] d Ewald =-0.2910969E+02-0.232E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011452 1 .order -0.011317 -0.013837 -0.008798 (g-gl).g = 0.399E-01 g.g = 0.429E-01 gl.gl = 0.604E-01 g(Force) = 0.429E-01 g(Stress)= 0.000E+00 ortho = 0.483E-02 gamma = 0.66040 trial = 0.30001 opt step = 0.68334 (harmonic = 0.82379) maximal distance =0.01115278 next E = -1372.231677 (d E = -0.01735) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2664655E-02 (-0.4073256E+00) number of electron 1119.9999995 magnetization augmentation part 70.0693511 magnetization free energy = -0.135149803579E+04 energy without entropy= -0.135149803579E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9748806E-02 (-0.1072569E-01) number of electron 1119.9999995 magnetization augmentation part 70.0699519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8875 0.8875 free energy = -0.135150778460E+04 energy without entropy= -0.135150778460E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.4357308E-03 (-0.2346711E-03) number of electron 1119.9999995 magnetization augmentation part 70.0693969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 1.0860 1.5838 free energy = -0.135150734887E+04 energy without entropy= -0.135150734887E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1741755E-03 (-0.1614948E-03) number of electron 1119.9999995 magnetization augmentation part 70.0689150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2723 1.9359 1.0520 0.8291 free energy = -0.135150717469E+04 energy without entropy= -0.135150717469E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1319917E-05 (-0.2741776E-04) number of electron 1119.9999995 magnetization augmentation part 70.0689673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3123 2.3465 1.0427 1.0427 0.8174 free energy = -0.135150717337E+04 energy without entropy= -0.135150717337E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4597794E-05 (-0.7661804E-05) number of electron 1119.9999995 magnetization augmentation part 70.0689673 magnetization free energy = -0.135150717797E+04 energy without entropy= -0.135150717797E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3085 2 -42.7151 3 -43.3085 4 -42.7137 5 -42.8615 6 -42.8845 7 -42.6741 8 -42.7151 9 -42.6222 10 -42.7137 11 -42.8615 12 -42.9535 13 -42.8845 14 -42.6741 15 -42.6222 16 -42.9535 17 -98.0484 18 -98.7714 19 -98.6922 20 -98.1486 21 -98.0484 22 -98.4790 23 -98.7268 24 -98.7714 25 -98.6922 26 -98.1486 27 -98.6824 28 -98.4790 29 -98.7268 30 -98.5333 31 -98.6824 32 -98.5333 33 -77.6536 34 -77.8946 35 -77.8600 36 -77.1934 37 -78.7730 38 -77.6536 39 -78.0590 40 -78.4099 41 -78.2924 42 -78.4173 43 -77.6625 44 -78.2861 45 -78.3548 46 -77.4727 47 -78.3606 48 -77.9786 49 -77.9926 50 -77.8946 51 -78.2126 52 -78.3008 53 -77.8600 54 -78.1174 55 -78.4659 56 -78.3134 57 -78.2864 58 -77.8246 59 -77.1934 60 -77.8056 61 -78.0480 62 -78.5422 63 -78.5972 64 -78.8381 65 -78.6655 66 -78.7286 67 -78.3888 68 -78.1450 69 -78.7730 70 -78.6982 71 -79.0870 72 -78.5656 73 -78.6683 74 -78.8891 75 -78.1941 76 -78.0590 77 -78.4099 78 -78.1350 79 -78.2924 80 -78.4173 81 -77.6625 82 -78.3504 83 -78.2861 84 -78.3548 85 -77.4727 86 -78.1887 87 -78.3606 88 -77.9786 89 -77.9926 90 -78.1941 91 -78.2126 92 -78.3008 93 -78.1435 94 -78.1174 95 -78.4659 96 -78.2460 97 -78.3134 98 -78.2864 99 -77.8246 100 -78.1781 101 -77.8056 102 -78.0480 103 -77.8767 104 -78.5422 105 -78.7902 106 -78.2499 107 -78.8460 108 -78.5972 109 -78.8381 110 -78.6655 111 -78.7376 112 -78.7286 113 -78.3888 114 -78.1450 115 -78.8077 116 -78.6982 117 -79.0870 118 -79.1514 119 -78.5656 120 -78.6683 121 -78.8891 122 -78.6501 123 -78.1941 124 -78.5471 125 -78.1350 126 -78.3504 127 -78.1887 128 -78.1941 129 -78.1435 130 -78.2460 131 -78.1781 132 -77.8767 133 -78.7902 134 -78.2499 135 -78.8460 136 -78.7376 137 -78.8077 138 -79.1514 139 -78.6501 140 -78.5471 141 -42.5443 142 -42.0411 143 -41.8622 144 -42.1753 145 -41.8619 146 -42.1276 147 -41.4883 148 -41.6482 149 -42.3265 150 -42.4400 151 -41.8903 152 -41.8236 153 -41.7753 154 -42.2095 155 -41.7304 156 -41.2403 157 -42.5443 158 -41.9515 159 -42.3455 160 -42.0411 161 -41.9934 162 -42.3394 163 -41.5505 164 -42.1198 165 -42.8333 166 -42.1449 167 -42.0941 168 -41.8330 169 -41.6674 170 -42.3131 171 -41.8622 172 -42.5815 173 -42.1753 174 -42.2499 175 -41.4107 176 -42.9777 177 -41.7207 178 -40.8906 179 -41.8619 180 -42.1276 181 -41.4883 182 -41.7992 183 -41.6482 184 -42.3265 185 -42.4400 186 -42.2893 187 -41.8903 188 -41.8236 189 -41.7753 190 -42.2274 191 -42.2095 192 -41.7304 193 -41.2403 194 -41.7655 195 -41.9515 196 -42.3455 197 -42.5382 198 -41.9934 199 -42.3394 200 -42.8493 201 -41.5505 202 -42.1198 203 -42.8333 204 -42.1686 205 -42.1449 206 -42.0941 207 -41.8330 208 -41.9422 209 -41.6674 210 -42.1338 211 -42.3131 212 -42.1457 213 -42.5815 214 -42.2499 215 -41.4107 216 -42.9777 217 -41.7207 218 -40.8906 219 -41.7992 220 -42.2893 221 -42.2274 222 -41.7655 223 -42.5382 224 -42.8493 225 -42.1686 226 -41.9422 227 -42.1338 228 -42.1457 229 -39.1516 230 -38.5532 231 -38.7438 232 -38.7011 233 -38.8214 234 -39.1516 235 -38.9918 236 -38.5532 237 -38.7412 238 -38.7438 239 -38.7011 240 -38.8214 241 -38.7882 242 -38.9918 243 -38.7412 244 -38.7882 245 -96.5032 246 -96.3535 247 -96.9991 248 -96.6535 249 -96.7524 250 -96.5032 251 -97.3697 252 -96.3535 253 -97.1568 254 -96.9991 255 -96.6535 256 -96.7524 257 -96.1755 258 -97.3697 259 -97.1568 260 -96.1755 E-fermi : -3.4527 XC(G=0): -4.2003 alpha+bet : -3.4415 Fermi energy: -3.4526949064 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8578 2.00000 2 -31.8578 2.00000 3 -31.7128 2.00000 4 -31.7128 2.00000 5 -31.5486 2.00000 6 -31.5486 2.00000 7 -31.5179 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16.67305 -0.041012 -0.021445 -0.001000 4.99283 17.64945 8.81132 0.025271 -0.010721 -0.022574 2.57018 5.38550 19.69056 0.000395 0.036766 0.035650 1.86634 8.32911 17.90819 0.011515 0.003093 0.034228 6.40191 17.28592 8.26520 -0.040338 0.012418 0.012138 1.41524 5.24754 20.69974 0.009838 0.006331 -0.004608 8.53870 0.46400 10.63191 -0.013220 0.032175 -0.003376 7.53394 10.76017 13.31899 -0.029823 0.008871 0.054608 -1.01570 15.11081 11.23919 -0.015281 0.030124 0.016997 6.96219 0.26972 10.61017 0.026505 -0.023917 0.016773 6.02406 10.93400 13.57760 0.004355 -0.006794 -0.013562 -0.16575 14.44022 12.42629 -0.006052 0.000021 0.016702 1.03423 8.54935 11.77942 0.006010 -0.026537 0.015995 6.72231 17.02951 13.83123 -0.008761 -0.003359 -0.012830 0.63845 1.08300 21.17462 0.031606 0.003309 -0.060415 1.13249 8.37538 13.33811 0.010270 -0.014520 -0.010316 6.29802 16.96250 12.31704 -0.023088 -0.031823 -0.039521 0.93769 2.51528 20.63661 0.030927 0.098016 -0.032429 2.11170 8.22896 8.93522 -0.009705 -0.002635 0.005892 2.57237 7.17394 7.85441 0.002654 0.000708 0.007932 0.56849 24.33216 11.66553 0.006818 -0.000126 -0.008576 5.73943 14.30472 13.74358 0.007431 -0.016931 0.011117 0.23318 24.46009 13.19302 0.060480 0.059190 -0.069353 6.30716 12.83676 13.73014 0.028030 -0.048752 0.035471 5.07275 19.31636 18.37931 -0.026994 0.014488 -0.021065 -0.02520 21.40486 20.05166 -0.027374 -0.086214 -0.081263 4.97595 20.93517 18.43922 0.015160 -0.017417 0.018414 0.32519 19.79766 19.90655 0.000875 -0.014668 -0.044721 5.88791 19.84912 11.26858 -0.011541 -0.009280 -0.020338 1.85886 5.53095 14.05853 0.011076 0.009516 0.011406 6.11693 13.15669 20.54110 0.009206 0.021557 -0.027843 0.64575 14.90167 17.72374 -0.034926 -0.042672 -0.020535 6.60693 21.12910 11.85577 0.018802 0.034940 -0.008387 1.12269 4.22021 13.59154 -0.013734 -0.036147 0.002409 6.59061 14.66843 20.96761 -0.035687 -0.046778 -0.025856 -0.20175 14.29942 16.50781 0.031718 0.007824 0.065070 1.62960 20.48462 16.67305 -0.041012 -0.021445 -0.001000 6.04739 4.91649 8.81132 0.025271 -0.010721 -0.022574 1.51562 18.11845 19.69056 0.000395 0.036766 0.035650 4.34742 9.58704 17.40386 0.103234 -0.055746 0.125139 0.81178 21.06207 17.90819 0.011515 0.003093 0.034228 7.45647 4.55297 8.26520 -0.040338 0.012418 0.012138 0.36069 17.98050 20.69974 0.009838 0.006331 -0.004608 5.14099 10.48245 18.40809 0.141885 -0.104402 0.014606 6.47938 23.49312 13.31899 -0.029823 0.008871 0.054608 0.03886 2.37786 11.23919 -0.015281 0.030124 0.016997 -0.38480 11.64138 15.50766 -0.040784 0.009617 -0.022968 4.96950 23.66696 13.57760 0.004355 -0.006794 -0.013562 0.88881 1.70726 12.42629 -0.006052 0.000021 0.016702 0.82479 12.59314 15.16229 0.011702 0.095115 -0.005943 -0.02033 21.28230 11.77942 0.006010 -0.026537 0.015995 7.77687 4.29656 13.83123 -0.008761 -0.003359 -0.012830 -0.41611 13.81595 21.17462 0.031606 0.003309 -0.060415 6.62655 14.61523 16.78904 0.004640 -0.021432 -0.003026 0.07794 21.10834 13.33811 0.010270 -0.014520 -0.010316 7.35258 4.22954 12.31704 -0.023088 -0.031823 -0.039521 -0.11687 15.24823 20.63661 0.030927 0.098016 -0.032429 6.28106 13.08807 16.96533 -0.032040 -0.019476 0.007703 1.05714 20.96191 8.93522 -0.009705 -0.002635 0.005892 5.05804 17.51890 16.91566 -0.018821 0.029293 -0.001834 1.51782 19.90689 7.85441 0.002654 0.000708 0.007932 3.61801 18.05405 17.26571 0.018420 -0.013440 -0.003218 6.79399 1.57176 13.74358 0.007431 -0.016931 0.011117 7.36172 0.10381 13.73014 0.028030 -0.048752 0.035471 6.12730 6.58341 18.37931 -0.026994 0.014488 -0.021065 1.02936 8.67191 20.05166 -0.027374 -0.086214 -0.081263 6.03051 8.20222 18.43922 0.015160 -0.017417 0.018414 1.37975 7.06471 19.90655 0.000875 -0.014668 -0.044721 1.70031 2.16872 17.72374 -0.034926 -0.042672 -0.020535 0.85281 1.56647 16.50781 0.031718 0.007824 0.065070 3.29286 22.32000 17.40386 0.103234 -0.055746 0.125139 4.08643 23.21540 18.40809 0.141885 -0.104402 0.014606 -1.43936 24.37434 15.50766 -0.040784 0.009617 -0.022968 -0.22977 25.32609 15.16229 0.011702 0.095115 -0.005943 7.68111 1.88228 16.78904 0.004640 -0.021432 -0.003026 7.33562 0.35511 16.96533 -0.032040 -0.019476 0.007703 6.11260 4.78595 16.91566 -0.018821 0.029293 -0.001834 4.67257 5.32109 17.26571 0.018420 -0.013440 -0.003218 8.82897 7.92200 9.19265 0.012972 -0.002859 -0.000208 4.73744 9.93996 10.29010 0.003908 0.003913 0.019804 5.84076 6.64771 14.15031 -0.010921 -0.011244 0.010964 1.87658 19.04200 11.17104 0.014093 -0.000491 -0.017827 5.81508 2.56797 18.91945 0.005227 0.008741 -0.033308 7.77441 20.65495 9.19265 0.012972 -0.002859 -0.000208 -0.76566 17.41162 16.68059 0.000779 -0.005212 -0.007423 3.68288 22.67292 10.29010 0.003908 0.003913 0.019804 2.82360 15.66272 15.38506 0.000109 0.035695 -0.009705 4.78620 19.38066 14.15031 -0.010921 -0.011244 0.010964 2.93114 6.30905 11.17104 0.014093 -0.000491 -0.017827 4.76052 15.30093 18.91945 0.005227 0.008741 -0.033308 1.89370 12.67232 18.99764 0.027301 0.014729 0.023554 0.28890 4.67866 16.68059 0.000779 -0.005212 -0.007423 3.87816 2.92976 15.38506 0.000109 0.035695 -0.009705 0.83914 25.40527 18.99764 0.027301 0.014729 0.023554 1.63801 9.75143 10.32228 -0.008203 -0.019478 0.009998 7.73000 10.30311 11.20075 -0.013737 0.012956 0.012256 3.07515 6.01018 15.68237 -0.003903 -0.004638 -0.003023 4.65046 19.66614 9.63147 0.001796 -0.001507 0.008715 2.88164 3.52669 18.38714 0.002499 0.028458 0.017814 0.58345 22.48438 10.32228 -0.008203 -0.019478 0.009998 5.98210 16.19314 15.55045 -0.004252 0.004591 0.013113 6.67544 23.03607 11.20075 -0.013737 0.012956 0.012256 -0.12514 14.97487 14.50002 -0.016267 0.009567 0.020818 2.02059 18.74314 15.68237 -0.003903 -0.004638 -0.003023 5.70502 6.93319 9.63147 0.001796 -0.001507 0.008715 1.82708 16.25964 18.38714 0.002499 0.028458 0.017814 4.66265 11.91686 19.98938 0.031607 0.009631 -0.063914 7.03666 3.46018 15.55045 -0.004252 0.004591 0.013113 0.92942 2.24192 14.50002 -0.016267 0.009567 0.020818 3.60809 24.64981 19.98938 0.031607 0.009631 -0.063914 ----------------------------------------------------------------------------------- total drift: 0.023741 -0.008498 0.013949 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2330347953 eV energy without entropy= -1372.2330347953 energy(sigma->0) = -1372.23303480 d Force = 0.7104293E-02[ 0.297E-02, 0.112E-01] d Energy = 0.7259982E-02-0.156E-03 d Force =-0.3710987E+02[-0.371E+02,-0.372E+02] d Ewald =-0.3710982E+02-0.541E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5037908E-02 (-0.3891571E+00) number of electron 1119.9999997 magnetization augmentation part 70.0708076 magnetization free energy = -0.135151221128E+04 energy without entropy= -0.135151221128E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9170783E-02 (-0.1024109E-01) number of electron 1119.9999997 magnetization augmentation part 70.0713711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8689 0.8689 free energy = -0.135152138206E+04 energy without entropy= -0.135152138206E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4308088E-03 (-0.2330212E-03) number of electron 1119.9999997 magnetization augmentation part 70.0707352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3016 1.0693 1.5340 free energy = -0.135152095126E+04 energy without entropy= -0.135152095126E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1774548E-03 (-0.1666134E-03) number of electron 1119.9999997 magnetization augmentation part 70.0701871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2558 1.9424 0.9851 0.8399 free energy = -0.135152077380E+04 energy without entropy= -0.135152077380E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1016408E-05 (-0.2583726E-04) number of electron 1119.9999997 magnetization augmentation part 70.0703182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3012 2.3294 1.0232 1.0232 0.8292 free energy = -0.135152077278E+04 energy without entropy= -0.135152077278E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5176829E-05 (-0.9186188E-05) number of electron 1119.9999997 magnetization augmentation part 70.0703182 magnetization free energy = -0.135152077796E+04 energy without entropy= -0.135152077796E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3049 2 -42.7103 3 -43.3049 4 -42.7119 5 -42.8637 6 -42.8828 7 -42.6742 8 -42.7103 9 -42.6262 10 -42.7119 11 -42.8637 12 -42.9535 13 -42.8828 14 -42.6742 15 -42.6262 16 -42.9535 17 -98.0477 18 -98.7679 19 -98.6858 20 -98.1513 21 -98.0477 22 -98.4758 23 -98.7251 24 -98.7679 25 -98.6858 26 -98.1513 27 -98.6801 28 -98.4758 29 -98.7251 30 -98.5313 31 -98.6801 32 -98.5313 33 -77.6548 34 -77.8814 35 -77.8719 36 -77.1914 37 -78.7712 38 -77.6548 39 -78.0619 40 -78.4060 41 -78.2844 42 -78.4219 43 -77.6818 44 -78.2833 45 -78.3309 46 -77.4773 47 -78.3601 48 -77.9802 49 -77.9840 50 -77.8814 51 -78.2145 52 -78.3015 53 -77.8719 54 -78.1178 55 -78.4748 56 -78.3105 57 -78.2783 58 -77.8197 59 -77.1914 60 -77.7891 61 -78.0361 62 -78.5398 63 -78.5913 64 -78.8328 65 -78.6725 66 -78.7350 67 -78.3871 68 -78.1492 69 -78.7712 70 -78.7018 71 -79.0861 72 -78.5602 73 -78.6669 74 -78.8943 75 -78.1898 76 -78.0619 77 -78.4060 78 -78.1313 79 -78.2844 80 -78.4219 81 -77.6818 82 -78.3423 83 -78.2833 84 -78.3309 85 -77.4773 86 -78.1838 87 -78.3601 88 -77.9802 89 -77.9840 90 -78.1870 91 -78.2145 92 -78.3015 93 -78.1432 94 -78.1178 95 -78.4748 96 -78.2497 97 -78.3105 98 -78.2783 99 -77.8197 100 -78.1897 101 -77.7891 102 -78.0361 103 -77.8696 104 -78.5398 105 -78.7884 106 -78.2445 107 -78.8462 108 -78.5913 109 -78.8328 110 -78.6725 111 -78.7371 112 -78.7350 113 -78.3871 114 -78.1492 115 -78.8136 116 -78.7018 117 -79.0861 118 -79.1471 119 -78.5602 120 -78.6669 121 -78.8943 122 -78.6460 123 -78.1898 124 -78.5470 125 -78.1313 126 -78.3423 127 -78.1838 128 -78.1870 129 -78.1432 130 -78.2497 131 -78.1897 132 -77.8696 133 -78.7884 134 -78.2445 135 -78.8462 136 -78.7371 137 -78.8136 138 -79.1471 139 -78.6460 140 -78.5470 141 -42.5514 142 -42.0352 143 -41.8587 144 -42.1928 145 -41.8532 146 -42.1207 147 -41.5023 148 -41.6410 149 -42.3219 150 -42.4452 151 -41.8945 152 -41.8203 153 -41.7853 154 -42.2077 155 -41.7346 156 -41.2390 157 -42.5514 158 -41.9644 159 -42.3437 160 -42.0352 161 -41.9935 162 -42.3291 163 -41.5466 164 -42.1231 165 -42.8562 166 -42.1460 167 -42.0839 168 -41.8308 169 -41.6629 170 -42.3104 171 -41.8587 172 -42.5802 173 -42.1928 174 -42.2338 175 -41.4050 176 -43.0082 177 -41.7139 178 -40.8866 179 -41.8532 180 -42.1207 181 -41.5023 182 -41.8021 183 -41.6410 184 -42.3219 185 -42.4452 186 -42.2943 187 -41.8945 188 -41.8203 189 -41.7853 190 -42.2487 191 -42.2077 192 -41.7346 193 -41.2390 194 -41.7590 195 -41.9644 196 -42.3437 197 -42.5332 198 -41.9935 199 -42.3291 200 -42.8239 201 -41.5466 202 -42.1231 203 -42.8562 204 -42.1630 205 -42.1460 206 -42.0839 207 -41.8308 208 -41.9345 209 -41.6629 210 -42.1354 211 -42.3104 212 -42.1460 213 -42.5802 214 -42.2338 215 -41.4050 216 -43.0082 217 -41.7139 218 -40.8866 219 -41.8021 220 -42.2943 221 -42.2487 222 -41.7590 223 -42.5332 224 -42.8239 225 -42.1630 226 -41.9345 227 -42.1354 228 -42.1460 229 -39.1487 230 -38.5472 231 -38.7402 232 -38.6928 233 -38.8226 234 -39.1487 235 -38.9898 236 -38.5472 237 -38.7375 238 -38.7402 239 -38.6928 240 -38.8226 241 -38.7905 242 -38.9898 243 -38.7376 244 -38.7905 245 -96.5012 246 -96.3481 247 -96.9970 248 -96.6506 249 -96.7513 250 -96.5012 251 -97.3661 252 -96.3481 253 -97.1561 254 -96.9970 255 -96.6506 256 -96.7512 257 -96.1811 258 -97.3661 259 -97.1561 260 -96.1811 E-fermi : -3.4501 XC(G=0): -4.1932 alpha+bet : -3.4415 Fermi energy: -3.4501092974 k-point 1 : 0.0000 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0.011309 0.035963 0.004228 4.28476 0.11399 14.82559 0.004325 0.032291 -0.028485 4.19603 24.81612 15.99653 -0.020754 -0.009826 0.004685 7.54552 24.67372 19.05478 -0.000712 0.009724 -0.012513 4.74275 0.88988 17.05649 0.001805 0.050099 -0.006454 6.74737 0.71767 13.26898 0.018504 -0.016827 -0.022140 6.52090 7.41558 18.77662 0.000968 0.039820 0.040961 0.82962 7.88375 19.51789 0.010116 0.018878 -0.024207 1.08049 1.41242 17.46034 0.030120 0.031791 0.006005 4.21077 22.49477 17.71442 -0.091496 -0.058337 0.036331 -0.54523 24.40429 15.09027 0.000384 -0.011736 -0.040731 7.80354 1.11202 17.39930 0.006569 0.005763 0.011220 5.57406 5.19102 17.64200 0.005486 0.031007 0.011070 7.48480 13.19871 10.63177 0.029063 0.022850 0.010644 5.91025 13.00252 10.61147 0.019607 -0.016391 0.006137 1.62315 11.59912 11.66567 0.004480 0.001788 0.004834 1.28957 11.72750 13.19334 0.017194 0.017879 -0.012316 6.94303 7.11732 11.26790 -0.006524 -0.004527 -0.013559 0.80480 18.26303 14.05847 0.001569 0.000833 0.002718 7.17143 0.42282 20.54071 0.007364 0.011785 -0.032013 7.66306 8.39723 11.85595 0.013401 0.026947 -0.009169 0.06895 16.95146 13.58999 -0.012329 -0.027582 0.007092 7.64374 1.93438 20.96653 -0.033179 -0.042047 -0.023906 2.68291 7.75207 16.67611 -0.037445 -0.019972 -0.009679 4.99149 17.64983 8.81146 0.026109 -0.010729 -0.022581 2.57207 5.38534 19.69250 0.011090 0.022208 0.014271 1.86673 8.33224 17.91013 0.017135 0.010405 0.025929 6.40015 17.28688 8.26466 -0.024540 0.018820 0.007687 1.41506 5.24671 20.69976 0.027221 0.023978 -0.016011 8.53936 0.46576 10.63177 0.029063 0.022850 0.010644 7.53421 10.76080 13.32239 -0.005373 0.000308 0.034733 -1.01634 15.11242 11.24106 -0.009616 0.024281 0.012214 6.96481 0.26956 10.61147 0.019607 -0.016391 0.006137 6.02466 10.93255 13.57743 0.006848 -0.005238 -0.006447 -0.16668 14.44046 12.42770 -0.008641 -0.000485 -0.017292 1.03648 8.54778 11.77997 0.005830 -0.026052 0.013395 6.72182 17.02921 13.83104 -0.009840 -0.008828 0.003565 0.63944 1.08377 21.17499 -0.000332 -0.024810 -0.002583 1.13195 8.37457 13.33834 0.017752 -0.004785 0.009977 6.29834 16.96179 12.31649 0.000233 -0.011788 -0.013800 0.94001 2.51604 20.63534 0.032047 0.048984 -0.035228 2.11129 8.22895 8.93566 -0.009121 -0.004590 0.005499 2.57165 7.17419 7.85439 0.005279 0.000179 0.004882 0.56859 24.33208 11.66567 0.004480 0.001788 0.004834 5.74075 14.30306 13.74344 0.005897 -0.012124 0.011161 0.23501 24.46046 13.19334 0.017194 0.017879 -0.012316 6.30616 12.83407 13.73271 0.001009 -0.021151 0.008284 5.07220 19.32114 18.37719 -0.019378 0.019070 -0.013769 -0.02380 21.40360 20.04903 -0.002473 0.009143 -0.012770 4.97753 20.94017 18.44305 0.017803 -0.022220 0.013607 0.32637 19.79674 19.90570 -0.001101 -0.004107 -0.047120 5.88847 19.85027 11.26790 -0.006524 -0.004527 -0.013559 1.85936 5.53007 14.05847 0.001569 0.000833 0.002718 6.11687 13.15577 20.54071 0.007364 0.011785 -0.032013 0.64722 14.90082 17.72434 -0.032283 -0.036162 -0.018095 6.60850 21.13018 11.85595 0.013401 0.026947 -0.009169 1.12351 4.21850 13.58999 -0.012329 -0.027582 0.007092 6.58918 14.66733 20.96653 -0.033179 -0.042047 -0.023906 -0.19998 14.30069 16.50821 0.022156 0.009847 0.037881 1.62835 20.48502 16.67611 -0.037445 -0.019972 -0.009679 6.04605 4.91687 8.81146 0.026109 -0.010729 -0.022581 1.51751 18.11830 19.69250 0.011090 0.022208 0.014271 4.34661 9.57271 17.40848 0.044539 -0.074526 0.081804 0.81217 21.06519 17.91013 0.017135 0.010405 0.025929 7.45471 4.55393 8.26466 -0.024540 0.018820 0.007687 0.36050 17.97966 20.69976 0.027221 0.023978 -0.016011 5.13267 10.48016 18.40373 0.165004 -0.104504 0.016917 6.47965 23.49376 13.32239 -0.005373 0.000308 0.034733 0.03822 2.37946 11.24106 -0.009616 0.024281 0.012214 -0.38561 11.64084 15.50603 -0.036269 0.008684 -0.024141 4.97010 23.66550 13.57743 0.006848 -0.005238 -0.006447 0.88788 1.70751 12.42770 -0.008641 -0.000485 -0.017292 0.82553 12.59340 15.16360 -0.017543 0.014165 -0.014542 -0.01808 21.28073 11.77997 0.005830 -0.026052 0.013395 7.77638 4.29625 13.83104 -0.009840 -0.008828 0.003565 -0.41511 13.81672 21.17499 -0.000332 -0.024810 -0.002583 6.62657 14.61449 16.78891 0.003685 -0.030838 -0.001680 0.07739 21.10753 13.33834 0.017752 -0.004785 0.009977 7.35290 4.22884 12.31649 0.000233 -0.011788 -0.013800 -0.11455 15.24899 20.63534 0.032047 0.048984 -0.035228 6.27951 13.08665 16.96698 -0.022454 0.001487 0.011452 1.05673 20.96190 8.93566 -0.009121 -0.004590 0.005499 5.05756 17.52012 16.91596 -0.010001 0.027494 -0.006559 1.51709 19.90715 7.85439 0.005279 0.000179 0.004882 3.61841 18.05499 17.26701 0.014750 -0.011157 -0.002520 6.79531 1.57011 13.74344 0.005897 -0.012124 0.011161 7.36072 0.10112 13.73271 0.001009 -0.021151 0.008284 6.12676 6.58819 18.37719 -0.019378 0.019070 -0.013769 1.03076 8.67064 20.04903 -0.002473 0.009143 -0.012770 6.03209 8.20721 18.44305 0.017803 -0.022220 0.013607 1.38093 7.06379 19.90570 -0.001101 -0.004107 -0.047120 1.70178 2.16787 17.72434 -0.032283 -0.036162 -0.018095 0.85458 1.56774 16.50821 0.022156 0.009847 0.037881 3.29205 22.30567 17.40848 0.044539 -0.074526 0.081804 4.07811 23.21311 18.40373 0.165004 -0.104504 0.016917 -1.44017 24.37379 15.50603 -0.036269 0.008684 -0.024141 -0.22903 25.32636 15.16360 -0.017543 0.014165 -0.014542 7.68113 1.88153 16.78891 0.003685 -0.030838 -0.001680 7.33407 0.35369 16.96698 -0.022454 0.001487 0.011452 6.11212 4.78717 16.91596 -0.010001 0.027494 -0.006559 4.67297 5.32203 17.26701 0.014750 -0.011157 -0.002520 8.82904 7.92279 9.19292 0.012464 -0.003090 0.000548 4.73693 9.94038 10.28958 0.002878 0.002601 0.020573 5.83978 6.64800 14.14976 -0.010163 -0.010784 0.010312 1.87762 19.04133 11.17069 0.012083 -0.000306 -0.016562 5.81663 2.56796 18.91712 0.005630 0.012824 -0.033152 7.77448 20.65575 9.19292 0.012464 -0.003090 0.000548 -0.76575 17.41079 16.67996 -0.000011 -0.003788 -0.006143 3.68237 22.67334 10.28958 0.002878 0.002601 0.020573 2.82317 15.66440 15.38411 -0.000606 0.036314 -0.009260 4.78522 19.38095 14.14976 -0.010163 -0.010784 0.010312 2.93218 6.30837 11.17069 0.012083 -0.000306 -0.016562 4.76207 15.30091 18.91712 0.005630 0.012824 -0.033152 1.89599 12.67227 18.99835 0.024824 0.015255 0.020137 0.28881 4.67783 16.67996 -0.000011 -0.003788 -0.006143 3.87773 2.93145 15.38411 -0.000606 0.036314 -0.009260 0.84143 25.40523 18.99835 0.024824 0.015255 0.020137 1.63730 9.75027 10.32274 -0.007521 -0.014746 0.008773 7.72768 10.30450 11.20118 -0.009007 0.010073 0.012955 3.07434 6.01092 15.68389 -0.005085 -0.002469 -0.002361 4.65056 19.66580 9.63243 0.002674 -0.000014 0.009459 2.88284 3.52623 18.38946 0.003873 0.028304 0.017291 0.58274 22.48322 10.32274 -0.007521 -0.014746 0.008773 5.98122 16.19247 15.55107 -0.003601 0.005561 0.013167 6.67313 23.03746 11.20118 -0.009007 0.010073 0.012955 -0.12640 14.97514 14.50189 -0.016302 0.008346 0.014926 2.01978 18.74387 15.68389 -0.005085 -0.002469 -0.002361 5.70512 6.93285 9.63243 0.002674 -0.000014 0.009459 1.82828 16.25919 18.38946 0.003873 0.028304 0.017291 4.66649 11.91152 19.98124 0.028394 0.010137 -0.061219 7.03578 3.45951 15.55107 -0.003601 0.005561 0.013167 0.92816 2.24218 14.50189 -0.016302 0.008346 0.014926 3.61193 24.64448 19.98124 0.028394 0.010137 -0.061219 ----------------------------------------------------------------------------------- total drift: 0.041019 -0.011572 0.045598 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2468871481 eV energy without entropy= -1372.2468871481 energy(sigma->0) = -1372.24688715 d Force = 0.1362573E-01[ 0.993E-02, 0.173E-01] d Energy = 0.1385235E-01-0.227E-03 d Force =-0.3127259E+02[-0.312E+02,-0.313E+02] d Ewald =-0.3127265E+02 0.592E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013852 1 .order -0.013626 -0.017326 -0.009925 (g-gl).g = 0.425E-01 g.g = 0.455E-01 gl.gl = 0.429E-01 g(Force) = 0.455E-01 g(Stress)= 0.000E+00 ortho = 0.774E-02 gamma = 0.98996 trial = 0.32613 opt step = 0.64669 (harmonic = 0.76348) maximal distance =0.00990536 next E = -1372.251980 (d E = -0.01895) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2052140E-02 (-0.3759340E+00) number of electron 1120.0000000 magnetization augmentation part 70.0719814 magnetization free energy = -0.135151872064E+04 energy without entropy= -0.135151872064E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.8860299E-02 (-0.9898521E-02) number of electron 1120.0000000 magnetization augmentation part 70.0725807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8716 0.8716 free energy = -0.135152758094E+04 energy without entropy= -0.135152758094E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4211678E-03 (-0.2250312E-03) number of electron 1120.0000000 magnetization augmentation part 70.0719852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3067 1.0656 1.5478 free energy = -0.135152715978E+04 energy without entropy= -0.135152715978E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1785646E-03 (-0.1611507E-03) number of electron 1120.0000000 magnetization augmentation part 70.0714361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 1.9570 0.9808 0.8395 free energy = -0.135152698121E+04 energy without entropy= -0.135152698121E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3279842E-05 (-0.2533775E-04) number of electron 1120.0000000 magnetization augmentation part 70.0715993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3009 2.3284 1.0229 1.0229 0.8291 free energy = -0.135152697793E+04 energy without entropy= -0.135152697793E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2989822E-05 (-0.9039278E-05) number of electron 1120.0000000 magnetization augmentation part 70.0715993 magnetization free energy = -0.135152698092E+04 energy without entropy= -0.135152698092E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3004 2 -42.7039 3 -43.3004 4 -42.7096 5 -42.8662 6 -42.8804 7 -42.6742 8 -42.7039 9 -42.6306 10 -42.7096 11 -42.8662 12 -42.9531 13 -42.8804 14 -42.6742 15 -42.6306 16 -42.9531 17 -98.0473 18 -98.7632 19 -98.6787 20 -98.1541 21 -98.0473 22 -98.4717 23 -98.7226 24 -98.7632 25 -98.6787 26 -98.1541 27 -98.6779 28 -98.4717 29 -98.7226 30 -98.5293 31 -98.6779 32 -98.5293 33 -77.6564 34 -77.8686 35 -77.8837 36 -77.1897 37 -78.7693 38 -77.6564 39 -78.0639 40 -78.4014 41 -78.2757 42 -78.4260 43 -77.7014 44 -78.2792 45 -78.3062 46 -77.4818 47 -78.3582 48 -77.9814 49 -77.9755 50 -77.8686 51 -78.2157 52 -78.3017 53 -77.8837 54 -78.1173 55 -78.4821 56 -78.3059 57 -78.2692 58 -77.8153 59 -77.1897 60 -77.7717 61 -78.0232 62 -78.5373 63 -78.5842 64 -78.8259 65 -78.6800 66 -78.7404 67 -78.3858 68 -78.1536 69 -78.7693 70 -78.7050 71 -79.0844 72 -78.5534 73 -78.6641 74 -78.9006 75 -78.1847 76 -78.0639 77 -78.4014 78 -78.1278 79 -78.2757 80 -78.4260 81 -77.7014 82 -78.3342 83 -78.2792 84 -78.3062 85 -77.4818 86 -78.1789 87 -78.3582 88 -77.9814 89 -77.9755 90 -78.1797 91 -78.2157 92 -78.3017 93 -78.1427 94 -78.1173 95 -78.4821 96 -78.2536 97 -78.3059 98 -78.2692 99 -77.8153 100 -78.2013 101 -77.7717 102 -78.0232 103 -77.8623 104 -78.5373 105 -78.7865 106 -78.2383 107 -78.8466 108 -78.5842 109 -78.8259 110 -78.6800 111 -78.7367 112 -78.7404 113 -78.3858 114 -78.1536 115 -78.8188 116 -78.7050 117 -79.0844 118 -79.1422 119 -78.5534 120 -78.6641 121 -78.9006 122 -78.6420 123 -78.1847 124 -78.5457 125 -78.1278 126 -78.3342 127 -78.1789 128 -78.1797 129 -78.1427 130 -78.2536 131 -78.2013 132 -77.8623 133 -78.7865 134 -78.2383 135 -78.8466 136 -78.7367 137 -78.8188 138 -79.1422 139 -78.6420 140 -78.5457 141 -42.5584 142 -42.0293 143 -41.8549 144 -42.2103 145 -41.8436 146 -42.1120 147 -41.5165 148 -41.6327 149 -42.3155 150 -42.4507 151 -41.8975 152 -41.8175 153 -41.7956 154 -42.2048 155 -41.7393 156 -41.2385 157 -42.5584 158 -41.9770 159 -42.3411 160 -42.0293 161 -41.9932 162 -42.3181 163 -41.5414 164 -42.1253 165 -42.8804 166 -42.1456 167 -42.0725 168 -41.8294 169 -41.6577 170 -42.3069 171 -41.8549 172 -42.5789 173 -42.2103 174 -42.2179 175 -41.3981 176 -43.0389 177 -41.7063 178 -40.8826 179 -41.8436 180 -42.1120 181 -41.5165 182 -41.8051 183 -41.6327 184 -42.3155 185 -42.4507 186 -42.2994 187 -41.8975 188 -41.8175 189 -41.7956 190 -42.2676 191 -42.2048 192 -41.7393 193 -41.2385 194 -41.7515 195 -41.9770 196 -42.3411 197 -42.5280 198 -41.9932 199 -42.3181 200 -42.7982 201 -41.5414 202 -42.1253 203 -42.8804 204 -42.1573 205 -42.1456 206 -42.0725 207 -41.8294 208 -41.9269 209 -41.6577 210 -42.1357 211 -42.3069 212 -42.1449 213 -42.5789 214 -42.2179 215 -41.3981 216 -43.0389 217 -41.7063 218 -40.8826 219 -41.8051 220 -42.2994 221 -42.2676 222 -41.7515 223 -42.5280 224 -42.7982 225 -42.1573 226 -41.9269 227 -42.1357 228 -42.1449 229 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5.12449 10.47791 18.39946 0.188042 -0.105591 0.018094 6.47992 23.49438 13.32574 0.019381 -0.008404 0.015117 0.03759 2.38104 11.24289 -0.003612 0.018134 0.007766 -0.38640 11.64030 15.50442 -0.031795 0.007782 -0.025483 4.97069 23.66407 13.57727 0.009232 -0.003584 0.000714 0.88696 1.70775 12.42908 -0.011183 -0.001126 -0.049971 0.82626 12.59367 15.16488 -0.046196 -0.064558 -0.023386 -0.01587 21.27919 11.78052 0.005751 -0.025588 0.010977 7.77589 4.29595 13.83085 -0.010893 -0.014265 0.019836 -0.41414 13.81748 21.17535 -0.031928 -0.052569 0.054727 6.62659 14.61375 16.78878 0.002760 -0.039908 -0.000311 0.07686 21.10673 13.33856 0.024962 0.004629 0.029835 7.35322 4.22814 12.31595 0.022940 0.007770 0.011405 -0.11226 15.24974 20.63410 0.033081 0.000727 -0.037705 6.27798 13.08525 16.96860 -0.012429 0.022691 0.015423 1.05632 20.96190 8.93610 -0.008379 -0.006266 0.005363 5.05708 17.52133 16.91625 -0.001335 0.026087 -0.010819 1.51638 19.90740 7.85437 0.007967 -0.000450 0.002141 3.61880 18.05591 17.26829 0.011624 -0.008715 -0.001651 6.79661 1.56848 13.74331 0.004368 -0.007316 0.011325 7.35974 0.09847 13.73523 -0.025117 0.006214 -0.018702 6.12622 6.59289 18.37510 -0.011899 0.023630 -0.006399 1.03213 8.66940 20.04646 0.022324 0.104185 0.055342 6.03365 8.21212 18.44682 0.020974 -0.027321 0.009398 1.38210 7.06289 19.90487 -0.003034 0.006481 -0.049598 1.70323 2.16703 17.72492 -0.029336 -0.029820 -0.015578 0.85632 1.56898 16.50860 0.013072 0.011811 0.011036 3.29126 22.29158 17.41303 -0.007920 -0.092249 0.042111 4.06993 23.21086 18.39946 0.188042 -0.105591 0.018094 -1.44096 24.37326 15.50442 -0.031795 0.007782 -0.025483 -0.22830 25.32662 15.16488 -0.046196 -0.064558 -0.023386 7.68114 1.88080 16.78878 0.002760 -0.039908 -0.000311 7.33254 0.35230 16.96860 -0.012429 0.022691 0.015423 6.11164 4.78837 16.91625 -0.001335 0.026087 -0.010819 4.67336 5.32296 17.26829 0.011624 -0.008715 -0.001651 8.82911 7.92358 9.19318 0.010665 -0.004607 0.001762 4.73643 9.94080 10.28907 0.001326 0.000547 0.022627 5.83881 6.64828 14.14922 -0.008604 -0.011112 0.009610 1.87863 19.04066 11.17035 0.009456 -0.000525 -0.015557 5.81815 2.56794 18.91482 0.006584 0.017010 -0.034644 7.77455 20.65653 9.19318 0.010665 -0.004607 0.001762 -0.76583 17.40997 16.67933 -0.000824 -0.001503 -0.004527 3.68187 22.67375 10.28907 0.001326 0.000547 0.022627 2.82274 15.66606 15.38318 -0.001812 0.037180 -0.008317 4.78426 19.38123 14.14922 -0.008604 -0.011112 0.009610 2.93319 6.30770 11.17035 0.009456 -0.000525 -0.015557 4.76360 15.30089 18.91482 0.006584 0.017010 -0.034644 1.89824 12.67222 18.99904 0.022152 0.014977 0.017228 0.28873 4.67702 16.67933 -0.000824 -0.001503 -0.004527 3.87730 2.93311 15.38318 -0.001812 0.037180 -0.008317 0.84368 25.40518 18.99904 0.022152 0.014977 0.017228 1.63660 9.74912 10.32320 -0.005878 -0.010178 0.008138 7.72541 10.30587 11.20160 -0.008091 0.008123 0.012614 3.07354 6.01164 15.68537 -0.006138 -0.001804 -0.001226 4.65066 19.66547 9.63337 0.003861 0.000670 0.007417 2.88401 3.52579 18.39174 0.004463 0.029635 0.016281 0.58205 22.48208 10.32320 -0.005878 -0.010178 0.008138 5.98035 16.19181 15.55167 -0.004131 0.005286 0.014700 6.67085 23.03883 11.20160 -0.008091 0.008123 0.012614 -0.12764 14.97539 14.50373 -0.016053 0.006823 0.007905 2.01898 18.74460 15.68537 -0.006138 -0.001804 -0.001226 5.70522 6.93251 9.63337 0.003861 0.000670 0.007417 1.82945 16.25874 18.39174 0.004463 0.029635 0.016281 4.67026 11.90628 19.97324 0.026892 0.010580 -0.058142 7.03491 3.45886 15.55167 -0.004131 0.005286 0.014700 0.92692 2.24244 14.50373 -0.016053 0.006823 0.007905 3.61570 24.63923 19.97324 0.026892 0.010580 -0.058142 ----------------------------------------------------------------------------------- total drift: 0.032988 -0.006819 0.044952 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2533065632 eV energy without entropy= -1372.2533065632 energy(sigma->0) = -1372.25330656 d Force = 0.6208380E-02[ 0.266E-02, 0.976E-02] d Energy = 0.6419415E-02-0.211E-03 d Force =-0.3066158E+02[-0.306E+02,-0.307E+02] d Ewald =-0.3066163E+02 0.534E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.6700245E-03 (-0.5296123E-01) number of electron 1120.0000001 magnetization augmentation part 70.0720597 magnetization free energy = -0.135152630791E+04 energy without entropy= -0.135152630791E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1256185E-02 (-0.1401048E-02) number of electron 1120.0000001 magnetization augmentation part 70.0723049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8807 0.8807 free energy = -0.135152756409E+04 energy without entropy= -0.135152756409E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5620520E-04 (-0.3137065E-04) number of electron 1120.0000001 magnetization augmentation part 70.0721806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 1.0578 1.5806 free energy = -0.135152750789E+04 energy without entropy= -0.135152750789E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2057521E-04 (-0.2220644E-04) number of electron 1120.0000001 magnetization augmentation part 70.0720077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2695 1.9885 0.9719 0.8482 free energy = -0.135152748731E+04 energy without entropy= -0.135152748731E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2038520E-05 (-0.3379191E-05) number of electron 1120.0000001 magnetization augmentation part 70.0720077 magnetization free energy = -0.135152748935E+04 energy without entropy= -0.135152748935E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2983 2 -42.7009 3 -43.2983 4 -42.7085 5 -42.8667 6 -42.8793 7 -42.6740 8 -42.7009 9 -42.6324 10 -42.7085 11 -42.8667 12 -42.9527 13 -42.8793 14 -42.6740 15 -42.6324 16 -42.9527 17 -98.0470 18 -98.7610 19 -98.6753 20 -98.1553 21 -98.0470 22 -98.4697 23 -98.7211 24 -98.7610 25 -98.6753 26 -98.1553 27 -98.6770 28 -98.4697 29 -98.7211 30 -98.5285 31 -98.6770 32 -98.5285 33 -77.6574 34 -77.8643 35 -77.8871 36 -77.1889 37 -78.7681 38 -77.6574 39 -78.0647 40 -78.3992 41 -78.2721 42 -78.4268 43 -77.7091 44 -78.2766 45 -78.2967 46 -77.4843 47 -78.3577 48 -77.9810 49 -77.9728 50 -77.8643 51 -78.2160 52 -78.3020 53 -77.8871 54 -78.1163 55 -78.4836 56 -78.3034 57 -78.2649 58 -77.8132 59 -77.1889 60 -77.7643 61 -78.0177 62 -78.5364 63 -78.5812 64 -78.8229 65 -78.6836 66 -78.7416 67 -78.3849 68 -78.1555 69 -78.7681 70 -78.7054 71 -79.0833 72 -78.5497 73 -78.6626 74 -78.9037 75 -78.1821 76 -78.0647 77 -78.3992 78 -78.1280 79 -78.2721 80 -78.4268 81 -77.7091 82 -78.3310 83 -78.2766 84 -78.2967 85 -77.4843 86 -78.1770 87 -78.3577 88 -77.9810 89 -77.9728 90 -78.1772 91 -78.2160 92 -78.3020 93 -78.1411 94 -78.1163 95 -78.4836 96 -78.2563 97 -78.3034 98 -78.2649 99 -77.8132 100 -78.2054 101 -77.7643 102 -78.0177 103 -77.8583 104 -78.5364 105 -78.7857 106 -78.2354 107 -78.8477 108 -78.5812 109 -78.8229 110 -78.6836 111 -78.7368 112 -78.7416 113 -78.3849 114 -78.1555 115 -78.8199 116 -78.7054 117 -79.0833 118 -79.1397 119 -78.5497 120 -78.6626 121 -78.9037 122 -78.6403 123 -78.1821 124 -78.5453 125 -78.1280 126 -78.3310 127 -78.1770 128 -78.1772 129 -78.1411 130 -78.2563 131 -78.2054 132 -77.8583 133 -78.7857 134 -78.2354 135 -78.8477 136 -78.7368 137 -78.8199 138 -79.1397 139 -78.6403 140 -78.5453 141 -42.5608 142 -42.0266 143 -41.8530 144 -42.2168 145 -41.8392 146 -42.1081 147 -41.5226 148 -41.6291 149 -42.3126 150 -42.4533 151 -41.8982 152 -41.8162 153 -41.7999 154 -42.2037 155 -41.7406 156 -41.2387 157 -42.5608 158 -41.9812 159 -42.3397 160 -42.0266 161 -41.9926 162 -42.3136 163 -41.5386 164 -42.1257 165 -42.8904 166 -42.1447 167 -42.0676 168 -41.8293 169 -41.6550 170 -42.3048 171 -41.8530 172 -42.5780 173 -42.2168 174 -42.2117 175 -41.3948 176 -43.0509 177 -41.7033 178 -40.8813 179 -41.8392 180 -42.1081 181 -41.5226 182 -41.8063 183 -41.6291 184 -42.3126 185 -42.4533 186 -42.3012 187 -41.8982 188 -41.8162 189 -41.7999 190 -42.2746 191 -42.2037 192 -41.7406 193 -41.2387 194 -41.7483 195 -41.9812 196 -42.3397 197 -42.5257 198 -41.9926 199 -42.3136 200 -42.7881 201 -41.5386 202 -42.1257 203 -42.8904 204 -42.1549 205 -42.1447 206 -42.0676 207 -41.8293 208 -41.9239 209 -41.6550 210 -42.1354 211 -42.3048 212 -42.1441 213 -42.5780 214 -42.2117 215 -41.3948 216 -43.0509 217 -41.7033 218 -40.8813 219 -41.8063 220 -42.3012 221 -42.2746 222 -41.7483 223 -42.5257 224 -42.7881 225 -42.1549 226 -41.9239 227 -42.1354 228 -42.1441 229 -39.1438 230 -38.5381 231 -38.7316 232 -38.6777 233 -38.8240 234 -39.1438 235 -38.9851 236 -38.5381 237 -38.7309 238 -38.7316 239 -38.6777 240 -38.8240 241 -38.7947 242 -38.9851 243 -38.7309 244 -38.7947 245 -96.4969 246 -96.3396 247 -96.9919 248 -96.6451 249 -96.7495 250 -96.4969 251 -97.3596 252 -96.3396 253 -97.1537 254 -96.9920 255 -96.6451 256 -96.7495 257 -96.1894 258 -97.3596 259 -97.1537 260 -96.1894 E-fermi : -3.4450 XC(G=0): -4.1935 alpha+bet : -3.4415 Fermi energy: -3.4449732061 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8500 2.00000 2 -31.8500 2.00000 3 -31.7060 2.00000 4 -31.7060 2.00000 5 -31.5516 2.00000 6 -31.5516 2.00000 7 -31.5241 2.00000 8 -31.5241 2.00000 9 -31.4670 2.00000 10 -31.4670 2.00000 11 -31.4580 2.00000 12 -31.4580 2.00000 13 -31.3948 2.00000 14 -31.3948 2.00000 15 -31.2583 2.00000 16 -31.2583 2.00000 17 -27.1772 2.00000 18 -27.1772 2.00000 19 -27.1343 2.00000 20 -27.1343 2.00000 21 -27.0282 2.00000 22 -27.0282 2.00000 23 -27.0142 2.00000 24 -27.0142 2.00000 25 -26.9560 2.00000 26 -26.9560 2.00000 27 -26.8169 2.00000 28 -26.8169 2.00000 29 -26.5086 2.00000 30 -26.5086 2.00000 31 -26.3981 2.00000 32 -26.3981 2.00000 33 -23.8157 2.00000 34 -23.8157 2.00000 35 -23.7117 2.00000 36 -23.7117 2.00000 37 -23.6359 2.00000 38 -23.6358 2.00000 39 -23.6081 2.00000 40 -23.6081 2.00000 41 -23.5573 2.00000 42 -23.5569 2.00000 43 -23.4849 2.00000 44 -23.4847 2.00000 45 -23.4498 2.00000 46 -23.4488 2.00000 47 -23.4103 2.00000 48 -23.4085 2.00000 49 -23.4042 2.00000 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0.07006 16.94914 13.58789 -0.010025 -0.015344 0.013419 7.64181 1.93289 20.96508 -0.029634 -0.035758 -0.021298 2.68121 7.75261 16.68023 -0.032354 -0.018884 -0.021906 4.98968 17.65034 8.81166 0.027167 -0.010667 -0.021860 2.57462 5.38513 19.69513 0.025709 0.002871 -0.014383 1.86726 8.33647 17.91276 0.024514 0.019836 0.014696 6.39777 17.28817 8.26393 -0.003505 0.027514 0.002263 1.41481 5.24558 20.69979 0.050922 0.047838 -0.031400 8.54025 0.46814 10.63157 0.086835 0.009999 0.030016 7.53457 10.76166 13.32699 0.028814 -0.011738 0.007735 -1.01721 15.11459 11.24357 -0.001272 0.015861 0.006183 6.96834 0.26936 10.61324 0.010783 -0.006127 -0.007776 6.02547 10.93058 13.57721 0.010260 -0.003043 0.003386 -0.16794 14.44079 12.42960 -0.012092 -0.001453 -0.062127 1.03952 8.54565 11.78072 0.005589 -0.025320 0.010156 6.72115 17.02880 13.83078 -0.011225 -0.016259 0.025897 0.64079 1.08481 21.17549 -0.043734 -0.062921 0.076244 1.13122 8.37348 13.33864 0.027693 0.008180 0.037308 6.29878 16.96084 12.31575 0.031337 0.014979 0.020789 0.94315 2.51706 20.63363 0.033455 -0.017415 -0.038662 2.11072 8.22894 8.93626 -0.008004 -0.007034 0.005328 2.57067 7.17454 7.85436 0.009014 -0.000719 0.001173 0.56873 24.33197 11.66586 0.001396 0.004066 0.023357 5.74254 14.30082 13.74326 0.003964 -0.005578 0.011344 0.23749 24.46095 13.19376 -0.041165 -0.038636 0.065640 6.30482 12.83044 13.73618 -0.034923 0.016546 -0.028944 5.07146 19.32761 18.37432 -0.008979 0.024969 -0.003735 -0.02191 21.40189 20.04549 0.031552 0.139735 0.080960 4.97967 20.94692 18.44823 0.022233 -0.029402 0.007816 0.32798 19.79551 19.90456 -0.003912 0.010580 -0.050496 5.88922 19.85183 11.26698 0.000555 0.002065 -0.003985 1.86003 5.52889 14.05838 -0.011092 -0.010992 -0.009024 6.11678 13.15454 20.54018 0.005276 -0.001348 -0.037377 0.64922 14.89967 17.72514 -0.028254 -0.027597 -0.014663 6.61062 21.13164 11.85620 0.006439 0.015514 -0.009970 1.12461 4.21619 13.58789 -0.010025 -0.015344 0.013419 6.58725 14.66585 20.96508 -0.029634 -0.035758 -0.021298 -0.19758 14.30240 16.50874 0.009791 0.012631 0.001081 1.62665 20.48556 16.68023 -0.032354 -0.018884 -0.021906 6.04423 4.91739 8.81166 0.027167 -0.010667 -0.021860 1.52006 18.11808 19.69513 0.025709 0.002871 -0.014383 4.34552 9.55335 17.41473 -0.025929 -0.099017 0.027933 0.81270 21.06942 17.91276 0.024514 0.019836 0.014696 7.45233 4.55522 8.26393 -0.003505 0.027514 0.002263 0.36025 17.97854 20.69979 0.050922 0.047838 -0.031400 5.12142 10.47706 18.39785 0.196855 -0.106151 0.018297 6.48002 23.49461 13.32699 0.028814 -0.011738 0.007735 0.03735 2.38163 11.24357 -0.001272 0.015861 0.006183 -0.38670 11.64010 15.50382 -0.030233 0.007370 -0.025955 4.97091 23.66354 13.57721 0.010260 -0.003043 0.003386 0.88662 1.70784 12.42960 -0.012092 -0.001453 -0.062127 0.82653 12.59377 15.16536 -0.056657 -0.093679 -0.026824 -0.01504 21.27861 11.78072 0.005589 -0.025320 0.010156 7.77571 4.29584 13.83078 -0.011225 -0.016259 0.025897 -0.41377 13.81776 21.17549 -0.043734 -0.062921 0.076244 6.62659 14.61348 16.78873 0.002482 -0.043176 0.000115 0.07666 21.10644 13.33864 0.027693 0.008180 0.037308 7.35334 4.22788 12.31575 0.031337 0.014979 0.020789 -0.11141 15.25002 20.63363 0.033455 -0.017415 -0.038662 6.27740 13.08473 16.96921 -0.008459 0.030867 0.017108 1.05616 20.96189 8.93626 -0.008004 -0.007034 0.005328 5.05691 17.52178 16.91636 0.001913 0.025556 -0.012237 1.51611 19.90749 7.85436 0.009014 -0.000719 0.001173 3.61894 18.05626 17.26877 0.010711 -0.007810 -0.001196 6.79710 1.56787 13.74326 0.003964 -0.005578 0.011344 7.35937 0.09748 13.73618 -0.034923 0.016546 -0.028944 6.12602 6.59465 18.37432 -0.008979 0.024969 -0.003735 1.03264 8.66894 20.04549 0.031552 0.139735 0.080960 6.03423 8.21396 18.44823 0.022233 -0.029402 0.007816 1.38254 7.06255 19.90456 -0.003912 0.010580 -0.050496 1.70378 2.16672 17.72514 -0.028254 -0.027597 -0.014663 0.85698 1.56945 16.50874 0.009791 0.012631 0.001081 3.29096 22.28630 17.41473 -0.025929 -0.099017 0.027933 4.06687 23.21002 18.39785 0.196855 -0.106151 0.018297 -1.44126 24.37306 15.50382 -0.030233 0.007370 -0.025955 -0.22803 25.32672 15.16536 -0.056657 -0.093679 -0.026824 7.68115 1.88052 16.78873 0.002482 -0.043176 0.000115 7.33196 0.35177 16.96921 -0.008459 0.030867 0.017108 6.11147 4.78882 16.91636 0.001913 0.025556 -0.012237 4.67350 5.32330 17.26877 0.010711 -0.007810 -0.001196 8.82913 7.92387 9.19327 0.010551 -0.005390 0.002152 4.73624 9.94095 10.28888 0.000673 -0.000445 0.023375 5.83845 6.64838 14.14901 -0.008437 -0.010855 0.009378 1.87902 19.04041 11.17022 0.008680 -0.000738 -0.014931 5.81873 2.56793 18.91396 0.006542 0.018944 -0.034549 7.77458 20.65683 9.19327 0.010551 -0.005390 0.002152 -0.76586 17.40967 16.67910 -0.001191 -0.001117 -0.004347 3.68168 22.67391 10.28888 0.000673 -0.000445 0.023375 2.82258 15.66668 15.38283 -0.001775 0.037374 -0.007859 4.78389 19.38134 14.14901 -0.008437 -0.010855 0.009378 2.93358 6.30745 11.17022 0.008680 -0.000738 -0.014931 4.76417 15.30088 18.91396 0.006542 0.018944 -0.034549 1.89908 12.67221 18.99930 0.021624 0.014902 0.016409 0.28870 4.67671 16.67910 -0.001191 -0.001117 -0.004347 3.87714 2.93373 15.38283 -0.001775 0.037374 -0.007859 0.84452 25.40516 18.99930 0.021624 0.014902 0.016409 1.63634 9.74870 10.32337 -0.005871 -0.008133 0.007937 7.72455 10.30638 11.20176 -0.006601 0.008058 0.012880 3.07324 6.01192 15.68593 -0.006510 -0.001325 -0.000772 4.65070 19.66534 9.63373 0.004666 0.000937 0.006578 2.88445 3.52562 18.39260 0.004792 0.029562 0.015530 0.58178 22.48165 10.32337 -0.005871 -0.008133 0.007937 5.98002 16.19157 15.55190 -0.004760 0.005129 0.015152 6.66999 23.03934 11.20176 -0.006601 0.008058 0.012880 -0.12811 14.97549 14.50442 -0.016176 0.006904 0.005869 2.01868 18.74487 15.68593 -0.006510 -0.001325 -0.000772 5.70526 6.93239 9.63373 0.004666 0.000937 0.006578 1.82989 16.25857 18.39260 0.004792 0.029562 0.015530 4.67168 11.90431 19.97024 0.024294 0.011691 -0.055073 7.03458 3.45861 15.55190 -0.004760 0.005129 0.015152 0.92645 2.24254 14.50442 -0.016176 0.006904 0.005869 3.61712 24.63726 19.97024 0.024294 0.011691 -0.055073 ----------------------------------------------------------------------------------- total drift: 0.013516 0.004156 0.025034 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2538860111 eV energy without entropy= -1372.2538860111 energy(sigma->0) = -1372.25388601 d Force = 0.5381116E-03[ 0.783E-04, 0.998E-03] d Energy = 0.5794479E-03-0.413E-04 d Force =-0.1147920E+02[-0.115E+02,-0.115E+02] d Ewald =-0.1147920E+02 0.940E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1701104E-02 (-0.2735562E+00) number of electron 1120.0000004 magnetization augmentation part 70.0718346 magnetization free energy = -0.135152918841E+04 energy without entropy= -0.135152918841E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6466434E-02 (-0.7103291E-02) number of electron 1120.0000004 magnetization augmentation part 70.0732604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8232 0.8232 free energy = -0.135153565485E+04 energy without entropy= -0.135153565485E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2668966E-03 (-0.1481229E-03) number of electron 1120.0000004 magnetization augmentation part 70.0724920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.0925 1.4829 free energy = -0.135153538795E+04 energy without entropy= -0.135153538795E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1186136E-03 (-0.1189213E-03) number of electron 1120.0000004 magnetization augmentation part 70.0717911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2379 1.8775 1.0326 0.8037 free energy = -0.135153526934E+04 energy without entropy= -0.135153526934E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2046290E-06 (-0.1916237E-04) number of electron 1120.0000004 magnetization augmentation part 70.0719276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.3740 1.0148 1.0148 0.8213 free energy = -0.135153526913E+04 energy without entropy= -0.135153526913E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3574256E-05 (-0.6150640E-05) number of electron 1120.0000004 magnetization augmentation part 70.0719276 magnetization free energy = -0.135153527271E+04 energy without entropy= -0.135153527271E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2972 2 -42.6994 3 -43.2972 4 -42.7110 5 -42.8616 6 -42.8815 7 -42.6737 8 -42.6994 9 -42.6315 10 -42.7110 11 -42.8616 12 -42.9496 13 -42.8815 14 -42.6737 15 -42.6315 16 -42.9496 17 -98.0470 18 -98.7598 19 -98.6731 20 -98.1546 21 -98.0470 22 -98.4697 23 -98.7196 24 -98.7598 25 -98.6731 26 -98.1546 27 -98.6742 28 -98.4697 29 -98.7196 30 -98.5267 31 -98.6742 32 -98.5267 33 -77.6501 34 -77.8610 35 -77.8888 36 -77.1951 37 -78.7661 38 -77.6501 39 -78.0582 40 -78.3947 41 -78.2731 42 -78.4183 43 -77.7058 44 -78.2732 45 -78.2934 46 -77.4805 47 -78.3576 48 -77.9811 49 -77.9733 50 -77.8610 51 -78.2161 52 -78.2948 53 -77.8888 54 -78.1143 55 -78.4858 56 -78.3009 57 -78.2663 58 -77.8158 59 -77.1951 60 -77.7718 61 -78.0220 62 -78.5336 63 -78.5781 64 -78.8206 65 -78.6856 66 -78.7482 67 -78.3820 68 -78.1544 69 -78.7661 70 -78.7076 71 -79.0831 72 -78.5486 73 -78.6616 74 -78.9022 75 -78.1815 76 -78.0582 77 -78.3947 78 -78.1260 79 -78.2731 80 -78.4183 81 -77.7058 82 -78.3290 83 -78.2732 84 -78.2934 85 -77.4805 86 -78.1785 87 -78.3576 88 -77.9811 89 -77.9733 90 -78.1793 91 -78.2161 92 -78.2948 93 -78.1417 94 -78.1143 95 -78.4858 96 -78.2478 97 -78.3009 98 -78.2663 99 -77.8158 100 -78.1944 101 -77.7718 102 -78.0220 103 -77.8605 104 -78.5336 105 -78.7845 106 -78.2323 107 -78.8512 108 -78.5781 109 -78.8206 110 -78.6856 111 -78.7364 112 -78.7482 113 -78.3820 114 -78.1544 115 -78.8226 116 -78.7076 117 -79.0831 118 -79.1418 119 -78.5486 120 -78.6616 121 -78.9022 122 -78.6373 123 -78.1815 124 -78.5456 125 -78.1260 126 -78.3290 127 -78.1785 128 -78.1793 129 -78.1417 130 -78.2479 131 -78.1944 132 -77.8605 133 -78.7845 134 -78.2323 135 -78.8512 136 -78.7364 137 -78.8226 138 -79.1418 139 -78.6373 140 -78.5456 141 -42.5522 142 -42.0242 143 -41.8573 144 -42.2100 145 -41.8347 146 -42.1086 147 -41.5320 148 -41.6235 149 -42.3078 150 -42.4552 151 -41.9010 152 -41.8172 153 -41.7978 154 -42.2035 155 -41.7379 156 -41.2429 157 -42.5522 158 -41.9840 159 -42.3343 160 -42.0242 161 -41.9946 162 -42.3194 163 -41.5400 164 -42.1227 165 -42.8828 166 -42.1405 167 -42.0671 168 -41.8284 169 -41.6548 170 -42.3034 171 -41.8573 172 -42.5736 173 -42.2100 174 -42.2102 175 -41.3889 176 -43.0434 177 -41.7028 178 -40.8839 179 -41.8347 180 -42.1086 181 -41.5320 182 -41.8164 183 -41.6235 184 -42.3078 185 -42.4552 186 -42.3007 187 -41.9010 188 -41.8172 189 -41.7978 190 -42.2856 191 -42.2035 192 -41.7379 193 -41.2429 194 -41.7529 195 -41.9840 196 -42.3343 197 -42.5214 198 -41.9946 199 -42.3194 200 -42.7926 201 -41.5400 202 -42.1227 203 -42.8828 204 -42.1535 205 -42.1405 206 -42.0671 207 -41.8284 208 -41.9185 209 -41.6548 210 -42.1351 211 -42.3034 212 -42.1459 213 -42.5736 214 -42.2102 215 -41.3889 216 -43.0434 217 -41.7028 218 -40.8839 219 -41.8164 220 -42.3007 221 -42.2856 222 -41.7529 223 -42.5214 224 -42.7926 225 -42.1535 226 -41.9185 227 -42.1351 228 -42.1459 229 -39.1437 230 -38.5381 231 -38.7315 232 -38.6758 233 -38.8242 234 -39.1437 235 -38.9846 236 -38.5381 237 -38.7294 238 -38.7315 239 -38.6758 240 -38.8242 241 -38.7957 242 -38.9846 243 -38.7294 244 -38.7957 245 -96.4972 246 -96.3386 247 -96.9916 248 -96.6447 249 -96.7464 250 -96.4972 251 -97.3589 252 -96.3386 253 -97.1523 254 -96.9916 255 -96.6447 256 -96.7464 257 -96.1901 258 -97.3589 259 -97.1523 260 -96.1901 E-fermi : -3.4442 XC(G=0): -4.1921 alpha+bet : -3.4415 Fermi energy: -3.4441659242 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8499 2.00000 2 -31.8499 2.00000 3 -31.7054 2.00000 4 -31.7054 2.00000 5 -31.5519 2.00000 6 -31.5519 2.00000 7 -31.5250 2.00000 8 -31.5250 2.00000 9 -31.4656 2.00000 10 -31.4656 2.00000 11 -31.4578 2.00000 12 -31.4578 2.00000 13 -31.3929 2.00000 14 -31.3929 2.00000 15 -31.2583 2.00000 16 -31.2583 2.00000 17 -27.1756 2.00000 18 -27.1756 2.00000 19 -27.1332 2.00000 20 -27.1332 2.00000 21 -27.0280 2.00000 22 -27.0280 2.00000 23 -27.0089 2.00000 24 -27.0089 2.00000 25 -26.9545 2.00000 26 -26.9545 2.00000 27 -26.8162 2.00000 28 -26.8162 2.00000 29 -26.5071 2.00000 30 -26.5071 2.00000 31 -26.3982 2.00000 32 -26.3982 2.00000 33 -23.8163 2.00000 34 -23.8163 2.00000 35 -23.7120 2.00000 36 -23.7120 2.00000 37 -23.6315 2.00000 38 -23.6314 2.00000 39 -23.6087 2.00000 40 -23.6086 2.00000 41 -23.5598 2.00000 42 -23.5594 2.00000 43 -23.4819 2.00000 44 -23.4817 2.00000 45 -23.4567 2.00000 46 -23.4558 2.00000 47 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0.64121 1.08490 21.17643 -0.032843 -0.042305 0.055537 1.13102 8.37290 13.33914 0.026101 0.002828 0.030326 6.29931 16.96040 12.31549 0.030971 0.013730 0.018302 0.94529 2.51752 20.63229 0.028226 -0.021282 -0.030906 2.11032 8.22887 8.93666 -0.007063 -0.004677 0.006518 2.57016 7.17473 7.85436 0.007147 -0.000156 0.003621 0.56883 24.33193 11.66617 -0.002409 -0.008138 0.010102 5.74363 14.29945 13.74324 0.002742 -0.017173 0.003005 0.23861 24.46092 13.19457 -0.035986 -0.033022 0.051819 6.30372 12.82842 13.73799 -0.030131 0.013801 -0.028682 5.07095 19.33164 18.37259 -0.000103 0.032641 0.005846 -0.02053 21.40206 20.04408 0.021618 0.102091 0.058569 4.98112 20.95067 18.45136 0.015414 -0.016922 -0.000967 0.32889 19.79486 19.90346 -0.000462 0.005790 -0.046653 5.88967 19.85277 11.26640 0.003513 0.005304 -0.000462 1.86034 5.52810 14.05826 -0.010449 -0.012939 -0.005366 6.11678 13.15380 20.53956 0.000215 -0.013177 -0.040513 0.65016 14.89876 17.72549 -0.012308 -0.006308 -0.005742 6.61193 21.13263 11.85626 0.001803 0.003846 -0.010026 1.12519 4.21469 13.58677 -0.007662 -0.002422 0.016481 6.58586 14.66467 20.96404 -0.029032 -0.024313 -0.016195 -0.19608 14.30352 16.50907 0.006438 0.011633 -0.005122 1.62537 20.48572 16.68249 -0.030253 -0.013816 -0.026156 6.04339 4.91760 8.81159 0.018043 -0.002894 -0.016275 1.52178 18.11798 19.69656 0.021399 0.003613 -0.010945 4.34466 9.54106 17.41866 -0.060984 -0.104060 0.006217 0.81322 21.07209 17.91444 0.027925 0.023495 0.008997 7.45090 4.55621 8.26351 -0.004025 0.021910 0.003606 0.36053 17.97827 20.69955 0.032455 0.030555 -0.025228 5.11643 10.47434 18.39453 0.197671 -0.080897 0.042149 6.48047 23.49502 13.32978 0.028345 -0.009884 0.013755 0.03683 2.38305 11.24512 0.001614 0.011553 0.003175 -0.38760 11.63973 15.50229 -0.006283 0.009151 -0.037254 4.97148 23.66235 13.57710 0.002783 -0.002631 0.007212 0.88577 1.70802 12.43020 -0.010959 -0.004926 -0.042831 0.82664 12.59319 15.16618 -0.054049 -0.079652 -0.027203 -0.01320 21.27714 11.78125 0.005777 -0.021101 0.003008 7.77522 4.29546 13.83085 -0.008840 -0.011758 0.018587 -0.41334 13.81785 21.17643 -0.032843 -0.042305 0.055537 6.62663 14.61252 16.78862 0.001781 -0.044991 -0.001784 0.07646 21.10586 13.33914 0.026101 0.002828 0.030326 7.35386 4.22745 12.31549 0.030971 0.013730 0.018302 -0.10927 15.25048 20.63229 0.028226 -0.021282 -0.030906 6.27609 13.08385 16.97068 -0.006893 0.035451 0.015452 1.05576 20.96183 8.93666 -0.007063 -0.004677 0.006518 5.05654 17.52297 16.91649 0.005200 0.027854 -0.008820 1.51561 19.90769 7.85436 0.007147 -0.000156 0.003621 3.61935 18.05694 17.26979 0.002123 -0.004479 -0.001207 6.79819 1.56649 13.74324 0.002742 -0.017173 0.003005 7.35828 0.09547 13.73799 -0.030131 0.013801 -0.028682 6.12551 6.59868 18.37259 -0.000103 0.032641 0.005846 1.03403 8.66910 20.04408 0.021618 0.102091 0.058569 6.03568 8.21771 18.45136 0.015414 -0.016922 -0.000967 1.38345 7.06191 19.90346 -0.000462 0.005790 -0.046653 1.70472 2.16581 17.72549 -0.012308 -0.006308 -0.005742 0.85848 1.57057 16.50907 0.006438 0.011633 -0.005122 3.29010 22.27401 17.41866 -0.060984 -0.104060 0.006217 4.06187 23.20729 18.39453 0.197671 -0.080897 0.042149 -1.44216 24.37268 15.50229 -0.006283 0.009151 -0.037254 -0.22792 25.32615 15.16618 -0.054049 -0.079652 -0.027203 7.68119 1.87956 16.78862 0.001781 -0.044991 -0.001784 7.33065 0.35090 16.97068 -0.006893 0.035451 0.015452 6.11110 4.79001 16.91649 0.005200 0.027854 -0.008820 4.67391 5.32399 17.26979 0.002123 -0.004479 -0.001207 8.82928 7.92446 9.19350 0.009591 -0.006580 0.002276 4.73584 9.94129 10.28866 0.000427 -0.001694 0.022478 5.83760 6.64852 14.14865 -0.004944 -0.010820 0.010378 1.87992 19.03986 11.16982 0.006873 -0.001377 -0.015169 5.82002 2.56807 18.91181 0.006468 0.021412 -0.033155 7.77472 20.65742 9.19350 0.009591 -0.006580 0.002276 -0.76594 17.40899 16.67856 -0.001071 -0.000256 -0.004162 3.68128 22.67424 10.28866 0.000427 -0.001694 0.022478 2.82222 15.66834 15.38201 -0.002602 0.036825 -0.006321 4.78304 19.38147 14.14865 -0.004944 -0.010820 0.010378 2.93448 6.30690 11.16982 0.006873 -0.001377 -0.015169 4.76546 15.30103 18.91181 0.006468 0.021412 -0.033155 1.90109 12.67229 19.00000 0.016072 0.014491 0.015263 0.28862 4.67604 16.67856 -0.001071 -0.000256 -0.004162 3.87678 2.93539 15.38201 -0.002602 0.036825 -0.006321 0.84653 25.40525 19.00000 0.016072 0.014491 0.015263 1.63573 9.74770 10.32381 -0.004154 -0.005241 0.006284 7.72264 10.30756 11.20220 -0.004736 0.006199 0.013389 3.07254 6.01249 15.68714 -0.007778 0.000205 -0.000855 4.65082 19.66508 9.63455 0.005103 0.003066 0.005619 2.88544 3.52550 18.39458 0.007297 0.031819 0.013636 0.58117 22.48065 10.32381 -0.004154 -0.005241 0.006284 5.97927 16.19107 15.55252 -0.004568 0.007337 0.013542 6.66808 23.04052 11.20220 -0.004736 0.006199 0.013389 -0.12925 14.97576 14.50597 -0.016369 0.007252 0.003334 2.01798 18.74545 15.68714 -0.007778 0.000205 -0.000855 5.70538 6.93212 9.63455 0.005103 0.003066 0.005619 1.83088 16.25846 18.39458 0.007297 0.031819 0.013636 4.67495 11.90014 19.96326 0.019543 0.013481 -0.050835 7.03383 3.45812 15.55252 -0.004568 0.007337 0.013542 0.92530 2.24280 14.50597 -0.016369 0.007252 0.003334 3.62039 24.63310 19.96326 0.019543 0.013481 -0.050835 ----------------------------------------------------------------------------------- total drift: 0.038673 -0.019742 0.048343 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2624194688 eV energy without entropy= -1372.2624194688 energy(sigma->0) = -1372.26241947 d Force = 0.8414313E-02[ 0.699E-02, 0.984E-02] d Energy = 0.8533458E-02-0.119E-03 d Force =-0.2576786E+02[-0.257E+02,-0.258E+02] d Ewald =-0.2576790E+02 0.386E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008533 1 .order -0.008414 -0.009836 -0.006992 (g-gl).g = 0.679E-01 g.g = 0.554E-01 gl.gl = 0.455E-01 g(Force) = 0.554E-01 g(Stress)= 0.000E+00 ortho = 0.651E-03 gamma = 1.49320 trial = 0.17463 opt step = 0.43798 (harmonic = 0.60403) maximal distance =0.01011622 next E = -1372.268101 (d E = -0.01421) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7048205E-02 (-0.6227053E+00) number of electron 1120.0000008 magnetization augmentation part 70.0716215 magnetization free energy = -0.135152822093E+04 energy without entropy= -0.135152822093E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1471604E-01 (-0.1615511E-01) number of electron 1120.0000008 magnetization augmentation part 70.0738027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8242 0.8242 free energy = -0.135154293697E+04 energy without entropy= -0.135154293697E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6076309E-03 (-0.3366387E-03) number of electron 1120.0000008 magnetization augmentation part 70.0724141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 1.0946 1.4828 free energy = -0.135154232934E+04 energy without entropy= -0.135154232934E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2854483E-03 (-0.2650320E-03) number of electron 1120.0000008 magnetization augmentation part 70.0712573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2432 1.8936 1.0327 0.8034 free energy = -0.135154204389E+04 energy without entropy= -0.135154204389E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1494569E-05 (-0.4350957E-04) number of electron 1120.0000008 magnetization augmentation part 70.0714570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 2.3692 1.0157 1.0157 0.8208 free energy = -0.135154204240E+04 energy without entropy= -0.135154204240E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4742586E-05 (-0.1405673E-04) number of electron 1120.0000008 magnetization augmentation part 70.0713929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 2.4302 1.0700 1.0700 0.8732 0.8732 free energy = -0.135154204714E+04 energy without entropy= -0.135154204714E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.1844382E-05 (-0.1098087E-05) number of electron 1120.0000008 magnetization augmentation part 70.0713929 magnetization free energy = -0.135154204899E+04 energy without entropy= -0.135154204899E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2960 2 -42.6985 3 -43.2960 4 -42.7156 5 -42.8536 6 -42.8854 7 -42.6736 8 -42.6985 9 -42.6289 10 -42.7156 11 -42.8536 12 -42.9451 13 -42.8854 14 -42.6736 15 -42.6289 16 -42.9451 17 -98.0470 18 -98.7588 19 -98.6704 20 -98.1525 21 -98.0470 22 -98.4705 23 -98.7180 24 -98.7588 25 -98.6704 26 -98.1525 27 -98.6703 28 -98.4705 29 -98.7180 30 -98.5243 31 -98.6703 32 -98.5243 33 -77.6397 34 -77.8573 35 -77.8901 36 -77.2051 37 -78.7625 38 -77.6397 39 -78.0500 40 -78.3885 41 -78.2759 42 -78.4056 43 -77.6997 44 -78.2677 45 -78.2899 46 -77.4742 47 -78.3595 48 -77.9816 49 -77.9743 50 -77.8573 51 -78.2177 52 -78.2855 53 -77.8901 54 -78.1118 55 -78.4882 56 -78.2976 57 -78.2691 58 -77.8180 59 -77.2051 60 -77.7844 61 -78.0292 62 -78.5302 63 -78.5752 64 -78.8187 65 -78.6876 66 -78.7579 67 -78.3781 68 -78.1524 69 -78.7625 70 -78.7108 71 -79.0832 72 -78.5477 73 -78.6609 74 -78.8986 75 -78.1822 76 -78.0500 77 -78.3885 78 -78.1259 79 -78.2759 80 -78.4056 81 -77.6997 82 -78.3260 83 -78.2676 84 -78.2899 85 -77.4742 86 -78.1812 87 -78.3595 88 -77.9816 89 -77.9743 90 -78.1837 91 -78.2177 92 -78.2855 93 -78.1411 94 -78.1118 95 -78.4882 96 -78.2372 97 -78.2976 98 -78.2691 99 -77.8180 100 -78.1774 101 -77.7844 102 -78.0292 103 -77.8625 104 -78.5302 105 -78.7830 106 -78.2276 107 -78.8576 108 -78.5752 109 -78.8187 110 -78.6876 111 -78.7361 112 -78.7579 113 -78.3781 114 -78.1524 115 -78.8253 116 -78.7108 117 -79.0832 118 -79.1451 119 -78.5477 120 -78.6609 121 -78.8986 122 -78.6325 123 -78.1822 124 -78.5470 125 -78.1259 126 -78.3260 127 -78.1812 128 -78.1837 129 -78.1411 130 -78.2372 131 -78.1774 132 -77.8625 133 -78.7830 134 -78.2276 135 -78.8576 136 -78.7361 137 -78.8253 138 -79.1451 139 -78.6325 140 -78.5470 141 -42.5393 142 -42.0203 143 -41.8646 144 -42.2001 145 -41.8293 146 -42.1107 147 -41.5450 148 -41.6167 149 -42.3018 150 -42.4563 151 -41.9058 152 -41.8194 153 -41.7939 154 -42.2039 155 -41.7339 156 -41.2487 157 -42.5393 158 -41.9883 159 -42.3265 160 -42.0203 161 -41.9982 162 -42.3286 163 -41.5435 164 -42.1186 165 -42.8694 166 -42.1356 167 -42.0669 168 -41.8253 169 -41.6564 170 -42.3030 171 -41.8646 172 -42.5663 173 -42.2001 174 -42.2082 175 -41.3798 176 -43.0328 177 -41.7028 178 -40.8881 179 -41.8293 180 -42.1107 181 -41.5450 182 -41.8315 183 -41.6167 184 -42.3018 185 -42.4563 186 -42.2996 187 -41.9058 188 -41.8194 189 -41.7939 190 -42.3001 191 -42.2039 192 -41.7339 193 -41.2487 194 -41.7586 195 -41.9883 196 -42.3265 197 -42.5154 198 -41.9982 199 -42.3286 200 -42.8001 201 -41.5435 202 -42.1186 203 -42.8694 204 -42.1510 205 -42.1356 206 -42.0669 207 -41.8253 208 -41.9100 209 -41.6564 210 -42.1348 211 -42.3030 212 -42.1490 213 -42.5663 214 -42.2082 215 -41.3798 216 -43.0328 217 -41.7028 218 -40.8881 219 -41.8315 220 -42.2996 221 -42.3001 222 -41.7586 223 -42.5154 224 -42.8001 225 -42.1510 226 -41.9100 227 -42.1348 228 -42.1490 229 -39.1450 230 -38.5396 231 -38.7328 232 -38.6749 233 -38.8239 234 -39.1450 235 -38.9844 236 -38.5396 237 -38.7275 238 -38.7328 239 -38.6749 240 -38.8239 241 -38.7966 242 -38.9844 243 -38.7275 244 -38.7966 245 -96.4991 246 -96.3383 247 -96.9921 248 -96.6453 249 -96.7415 250 -96.4991 251 -97.3580 252 -96.3383 253 -97.1507 254 -96.9921 255 -96.6453 256 -96.7415 257 -96.1903 258 -97.3580 259 -97.1507 260 -96.1903 E-fermi : -3.4441 XC(G=0): -4.1932 alpha+bet : -3.4415 Fermi energy: -3.4441207906 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8512 2.00000 2 -31.8512 2.00000 3 -31.7052 2.00000 4 -31.7052 2.00000 5 -31.5518 2.00000 6 -31.5518 2.00000 7 -31.5258 2.00000 8 -31.5258 2.00000 9 -31.4640 2.00000 10 -31.4640 2.00000 11 -31.4589 2.00000 12 -31.4589 2.00000 13 -31.3921 2.00000 14 -31.3921 2.00000 15 -31.2599 2.00000 16 -31.2599 2.00000 17 -27.1742 2.00000 18 -27.1742 2.00000 19 -27.1321 2.00000 20 -27.1321 2.00000 21 -27.0280 2.00000 22 -27.0280 2.00000 23 -27.0016 2.00000 24 -27.0016 2.00000 25 -26.9525 2.00000 26 -26.9525 2.00000 27 -26.8163 2.00000 28 -26.8163 2.00000 29 -26.5040 2.00000 30 -26.5040 2.00000 31 -26.3984 2.00000 32 -26.3984 2.00000 33 -23.8175 2.00000 34 -23.8175 2.00000 35 -23.7129 2.00000 36 -23.7129 2.00000 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0.011821 -0.026398 6.02690 10.92760 13.57694 -0.007650 -0.001980 0.013148 -0.17007 14.44125 12.43111 -0.008924 -0.010223 -0.013667 1.04414 8.54196 11.78205 0.006098 -0.014574 -0.007293 6.71992 17.02784 13.83095 -0.005050 -0.005044 0.007596 0.64186 1.08503 21.17784 -0.016195 -0.011513 0.024418 1.13071 8.37203 13.33989 0.024013 -0.005450 0.019636 6.30010 16.95974 12.31509 0.030602 0.011587 0.014663 0.94851 2.51822 20.63027 0.020480 -0.027310 -0.019238 2.10972 8.22878 8.93726 -0.005403 -0.001186 0.008430 2.56940 7.17503 7.85435 0.004529 0.000650 0.007342 0.56897 24.33188 11.66664 -0.007913 -0.026229 -0.009749 5.74527 14.29738 13.74322 0.000870 -0.035093 -0.009564 0.24029 24.46087 13.19579 -0.028029 -0.024437 0.030851 6.30208 12.82539 13.74072 -0.023607 0.010504 -0.029371 5.07018 19.33772 18.36998 0.013822 0.044681 0.020491 -0.01845 21.40231 20.04194 0.006898 0.045114 0.024728 4.98331 20.95632 18.45608 0.005324 0.002010 -0.014163 0.33027 19.79389 19.90180 0.004917 -0.001686 -0.040565 5.89036 19.85419 11.26553 0.008079 0.010024 0.004859 1.86080 5.52690 14.05807 -0.009497 -0.015996 0.000218 6.11677 13.15268 20.53861 -0.006973 -0.030790 -0.045086 0.65158 14.89738 17.72602 0.012063 0.025636 0.008006 6.61391 21.13413 11.85635 -0.005450 -0.013897 -0.010240 1.12605 4.21243 13.58507 -0.004184 0.017320 0.021291 6.58375 14.66289 20.96247 -0.027614 -0.007257 -0.008493 -0.19382 14.30521 16.50956 0.001479 0.010085 -0.014482 1.62344 20.48597 16.68589 -0.026659 -0.006725 -0.033127 6.04212 4.91793 8.81148 0.004432 0.008359 -0.007855 1.52438 18.11783 19.69872 0.014652 0.004640 -0.005332 4.34336 9.52252 17.42458 -0.106960 -0.110111 -0.023900 0.81400 21.07611 17.91697 0.033153 0.028856 0.000935 7.44873 4.55771 8.26289 -0.005005 0.013241 0.005621 0.36096 17.97788 20.69917 0.004607 0.004157 -0.015664 5.10890 10.47023 18.38951 0.198472 -0.042641 0.077402 6.48117 23.49564 13.33398 0.027797 -0.007098 0.023015 0.03604 2.38519 11.24744 0.006261 0.004564 -0.001063 -0.38895 11.63917 15.49999 0.029626 0.012016 -0.053691 4.97234 23.66055 13.57694 -0.007650 -0.001980 0.013148 0.88449 1.70830 12.43111 -0.008924 -0.010223 -0.013667 0.82681 12.59232 15.16741 -0.049869 -0.059008 -0.028009 -0.01042 21.27492 11.78205 0.006098 -0.014574 -0.007293 7.77448 4.29489 13.83095 -0.005050 -0.005044 0.007596 -0.41270 13.81798 21.17784 -0.016195 -0.011513 0.024418 6.62668 14.61107 16.78846 0.000981 -0.047757 -0.004380 0.07616 21.10499 13.33989 0.024013 -0.005450 0.019636 7.35466 4.22679 12.31509 0.030602 0.011587 0.014663 -0.10605 15.25117 20.63027 0.020480 -0.027310 -0.019238 6.27411 13.08253 16.97288 -0.003491 0.043090 0.013301 1.05516 20.96173 8.93726 -0.005403 -0.001186 0.008430 5.05598 17.52477 16.91670 0.010035 0.031516 -0.002950 1.51485 19.90799 7.85435 0.004529 0.000650 0.007342 3.61996 18.05798 17.27134 -0.009673 0.000420 -0.000271 6.79983 1.56442 13.74322 0.000870 -0.035093 -0.009564 7.35664 0.09244 13.74072 -0.023607 0.010504 -0.029371 6.12473 6.60477 18.36998 0.013822 0.044681 0.020491 1.03611 8.66935 20.04194 0.006898 0.045114 0.024728 6.03787 8.22336 18.45608 0.005324 0.002010 -0.014163 1.38483 7.06094 19.90180 0.004917 -0.001686 -0.040565 1.70614 2.16443 17.72602 0.012063 0.025636 0.008006 0.86074 1.57226 16.50956 0.001479 0.010085 -0.014482 3.28880 22.25548 17.42458 -0.106960 -0.110111 -0.023900 4.05434 23.20318 18.38951 0.198472 -0.042641 0.077402 -1.44351 24.37212 15.49999 0.029626 0.012016 -0.053691 -0.22775 25.32528 15.16741 -0.049869 -0.059008 -0.028009 7.68124 1.87811 16.78846 0.000981 -0.047757 -0.004380 7.32867 0.34958 16.97288 -0.003491 0.043090 0.013301 6.11054 4.79181 16.91670 0.010035 0.031516 -0.002950 4.67452 5.32502 17.27134 -0.009673 0.000420 -0.000271 8.82950 7.92535 9.19385 0.008238 -0.007337 0.002553 4.73524 9.94179 10.28834 -0.000601 -0.003110 0.021988 5.83631 6.64873 14.14810 -0.000660 -0.010352 0.013814 1.88128 19.03903 11.16921 0.004801 -0.001680 -0.015247 5.82198 2.56829 18.90855 0.007797 0.025178 -0.030680 7.77494 20.65831 9.19385 0.008238 -0.007337 0.002553 -0.76606 17.40798 16.67774 -0.001832 0.001149 -0.002981 3.68068 22.67474 10.28834 -0.000601 -0.003110 0.021988 2.82168 15.67085 15.38076 -0.005520 0.036307 -0.004555 4.78175 19.38168 14.14810 -0.000660 -0.010352 0.013814 2.93584 6.30608 11.16921 0.004801 -0.001680 -0.015247 4.76742 15.30125 18.90855 0.007797 0.025178 -0.030680 1.90413 12.67243 19.00106 0.006915 0.013946 0.015335 0.28850 4.67502 16.67774 -0.001832 0.001149 -0.002981 3.87623 2.93790 15.38076 -0.005520 0.036307 -0.004555 0.84957 25.40538 19.00106 0.006915 0.013946 0.015335 1.63480 9.74620 10.32447 -0.000372 -0.001221 0.003512 7.71976 10.30934 11.20288 -0.002379 0.005891 0.015942 3.07147 6.01337 15.68895 -0.008869 0.001824 -0.001631 4.65101 19.66468 9.63579 0.005256 0.006897 0.006283 2.88694 3.52533 18.39758 0.010132 0.033134 0.008683 0.58024 22.47915 10.32447 -0.000372 -0.001221 0.003512 5.97815 16.19033 15.55345 -0.006278 0.011217 0.013712 6.66521 23.04230 11.20288 -0.002379 0.005891 0.015942 -0.13098 14.97616 14.50830 -0.016080 0.007749 -0.001672 2.01692 18.74632 15.68895 -0.008869 0.001824 -0.001631 5.70556 6.93172 9.63579 0.005256 0.006897 0.006283 1.83238 16.25829 18.39758 0.010132 0.033134 0.008683 4.67989 11.89386 19.95275 0.012546 0.017652 -0.042203 7.03270 3.45738 15.55345 -0.006278 0.011217 0.013712 0.92358 2.24321 14.50830 -0.016080 0.007749 -0.001672 3.62533 24.62681 19.95275 0.012546 0.017652 -0.042203 ----------------------------------------------------------------------------------- total drift: 0.014755 -0.041243 0.067708 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2702572343 eV energy without entropy= -1372.2702572343 energy(sigma->0) = -1372.27025723 d Force = 0.7587484E-02[ 0.463E-02, 0.105E-01] d Energy = 0.7837765E-02-0.250E-03 d Force =-0.3874832E+02[-0.387E+02,-0.388E+02] d Ewald =-0.3874843E+02 0.113E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.5950475E-01 (-0.2486443E+01) number of electron 1120.0000009 magnetization augmentation part 70.0715462 magnetization free energy = -0.135148254239E+04 energy without entropy= -0.135148254239E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5890289E-01 (-0.6461392E-01) number of electron 1120.0000009 magnetization augmentation part 70.0760755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8194 0.8194 free energy = -0.135154144528E+04 energy without entropy= -0.135154144528E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2482849E-02 (-0.1355039E-02) number of electron 1120.0000009 magnetization augmentation part 70.0721017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 1.1070 1.4494 free energy = -0.135153896243E+04 energy without entropy= -0.135153896243E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1215687E-02 (-0.1057332E-02) number of electron 1120.0000009 magnetization augmentation part 70.0692067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2388 1.8734 1.0456 0.7973 free energy = -0.135153774675E+04 energy without entropy= -0.135153774675E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5777358E-05 (-0.1765913E-03) number of electron 1120.0000009 magnetization augmentation part 70.0696439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2983 2.3494 1.0122 1.0122 0.8196 free energy = -0.135153774097E+04 energy without entropy= -0.135153774097E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1191991E-04 (-0.5645183E-04) number of electron 1120.0000009 magnetization augmentation part 70.0694512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2657 2.4226 1.0692 1.0692 0.8838 0.8838 free energy = -0.135153775289E+04 energy without entropy= -0.135153775289E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1709210E-05 (-0.5548040E-05) number of electron 1120.0000009 magnetization augmentation part 70.0694512 magnetization free energy = -0.135153775460E+04 energy without entropy= -0.135153775460E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2940 2 -42.6973 3 -43.2940 4 -42.7251 5 -42.8384 6 -42.8933 7 -42.6739 8 -42.6973 9 -42.6240 10 -42.7251 11 -42.8384 12 -42.9364 13 -42.8933 14 -42.6739 15 -42.6240 16 -42.9364 17 -98.0474 18 -98.7572 19 -98.6658 20 -98.1484 21 -98.0474 22 -98.4725 23 -98.7154 24 -98.7572 25 -98.6658 26 -98.1484 27 -98.6624 28 -98.4725 29 -98.7154 30 -98.5203 31 -98.6624 32 -98.5203 33 -77.6193 34 -77.8500 35 -77.8938 36 -77.2252 37 -78.7561 38 -77.6193 39 -78.0333 40 -78.3766 41 -78.2815 42 -78.3812 43 -77.6876 44 -78.2573 45 -78.2835 46 -77.4616 47 -78.3629 48 -77.9835 49 -77.9760 50 -77.8500 51 -78.2209 52 -78.2669 53 -77.8938 54 -78.1073 55 -78.4941 56 -78.2916 57 -78.2755 58 -77.8229 59 -77.2252 60 -77.8097 61 -78.0438 62 -78.5237 63 -78.5697 64 -78.8152 65 -78.6914 66 -78.7768 67 -78.3710 68 -78.1480 69 -78.7561 70 -78.7176 71 -79.0840 72 -78.5465 73 -78.6599 74 -78.8911 75 -78.1839 76 -78.0333 77 -78.3766 78 -78.1264 79 -78.2815 80 -78.3812 81 -77.6876 82 -78.3201 83 -78.2573 84 -78.2835 85 -77.4616 86 -78.1866 87 -78.3628 88 -77.9835 89 -77.9760 90 -78.1920 91 -78.2209 92 -78.2669 93 -78.1411 94 -78.1073 95 -78.4941 96 -78.2160 97 -78.2916 98 -78.2755 99 -77.8229 100 -78.1437 101 -77.8097 102 -78.0439 103 -77.8674 104 -78.5237 105 -78.7803 106 -78.2182 107 -78.8699 108 -78.5697 109 -78.8152 110 -78.6914 111 -78.7355 112 -78.7768 113 -78.3710 114 -78.1480 115 -78.8276 116 -78.7176 117 -79.0840 118 -79.1521 119 -78.5465 120 -78.6599 121 -78.8911 122 -78.6232 123 -78.1839 124 -78.5498 125 -78.1264 126 -78.3201 127 -78.1866 128 -78.1920 129 -78.1411 130 -78.2160 131 -78.1437 132 -77.8674 133 -78.7803 134 -78.2182 135 -78.8699 136 -78.7355 137 -78.8276 138 -79.1521 139 -78.6232 140 -78.5498 141 -42.5142 142 -42.0131 143 -41.8796 144 -42.1809 145 -41.8190 146 -42.1153 147 -41.5706 148 -41.6035 149 -42.2900 150 -42.4582 151 -41.9145 152 -41.8243 153 -41.7854 154 -42.2040 155 -41.7268 156 -41.2600 157 -42.5142 158 -41.9974 159 -42.3110 160 -42.0131 161 -42.0050 162 -42.3476 163 -41.5511 164 -42.1111 165 -42.8426 166 -42.1257 167 -42.0669 168 -41.8186 169 -41.6596 170 -42.3026 171 -41.8796 172 -42.5526 173 -42.1809 174 -42.2027 175 -41.3620 176 -43.0118 177 -41.7022 178 -40.8959 179 -41.8190 180 -42.1153 181 -41.5706 182 -41.8621 183 -41.6035 184 -42.2900 185 -42.4582 186 -42.2977 187 -41.9145 188 -41.8243 189 -41.7854 190 -42.3179 191 -42.2040 192 -41.7268 193 -41.2600 194 -41.7681 195 -41.9974 196 -42.3110 197 -42.5039 198 -42.0050 199 -42.3476 200 -42.8148 201 -41.5511 202 -42.1111 203 -42.8426 204 -42.1467 205 -42.1257 206 -42.0669 207 -41.8186 208 -41.8932 209 -41.6596 210 -42.1341 211 -42.3026 212 -42.1550 213 -42.5526 214 -42.2027 215 -41.3620 216 -43.0118 217 -41.7022 218 -40.8959 219 -41.8621 220 -42.2977 221 -42.3179 222 -41.7681 223 -42.5039 224 -42.8148 225 -42.1467 226 -41.8932 227 -42.1341 228 -42.1550 229 -39.1481 230 -38.5430 231 -38.7358 232 -38.6737 233 -38.8231 234 -39.1481 235 -38.9843 236 -38.5430 237 -38.7243 238 -38.7358 239 -38.6737 240 -38.8231 241 -38.7985 242 -38.9843 243 -38.7243 244 -38.7985 245 -96.5031 246 -96.3379 247 -96.9932 248 -96.6472 249 -96.7318 250 -96.5031 251 -97.3567 252 -96.3379 253 -97.1479 254 -96.9932 255 -96.6472 256 -96.7318 257 -96.1899 258 -97.3567 259 -97.1479 260 -96.1899 E-fermi : -3.4440 XC(G=0): -4.1956 alpha+bet : -3.4415 Fermi energy: -3.4440297416 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8542 2.00000 2 -31.8542 2.00000 3 -31.7050 2.00000 4 -31.7050 2.00000 5 -31.5515 2.00000 6 -31.5515 2.00000 7 -31.5273 2.00000 8 -31.5273 2.00000 9 -31.4629 2.00000 10 -31.4628 2.00000 11 -31.4598 2.00000 12 -31.4598 2.00000 13 -31.3911 2.00000 14 -31.3911 2.00000 15 -31.2634 2.00000 16 -31.2634 2.00000 17 -27.1717 2.00000 18 -27.1717 2.00000 19 -27.1304 2.00000 20 -27.1304 2.00000 21 -27.0282 2.00000 22 -27.0282 2.00000 23 -26.9880 2.00000 24 -26.9880 2.00000 25 -26.9493 2.00000 26 -26.9493 2.00000 27 -26.8168 2.00000 28 -26.8168 2.00000 29 -26.4978 2.00000 30 -26.4978 2.00000 31 -26.3994 2.00000 32 -26.3994 2.00000 33 -23.8202 2.00000 34 -23.8202 2.00000 35 -23.7152 2.00000 36 -23.7152 2.00000 37 -23.6122 2.00000 38 -23.6121 2.00000 39 -23.6073 2.00000 40 -23.6072 2.00000 41 -23.5726 2.00000 42 -23.5723 2.00000 43 -23.4790 2.00000 44 -23.4784 2.00000 45 -23.4721 2.00000 46 -23.4717 2.00000 47 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1.08529 21.18066 0.016604 0.049153 -0.037210 1.13011 8.37029 13.34139 0.019373 -0.023347 -0.002838 6.30168 16.95842 12.31429 0.029549 0.007174 0.007400 0.95496 2.51960 20.62623 0.004992 -0.041349 0.004239 2.10850 8.22858 8.93846 -0.002229 0.005102 0.012064 2.56788 7.17563 7.85433 -0.001179 0.001834 0.015287 0.56926 24.33178 11.66757 -0.019275 -0.063133 -0.049739 5.74856 14.29324 13.74317 -0.002558 -0.071086 -0.035196 0.24367 24.46077 13.19821 -0.012266 -0.007681 -0.010963 6.29879 12.81932 13.74618 -0.013352 0.005322 -0.032217 5.06863 19.34989 18.36477 0.042578 0.071958 0.051810 -0.01428 21.40281 20.03768 -0.022240 -0.067224 -0.041034 4.98769 20.96761 18.46551 -0.013755 0.037806 -0.039550 0.33303 19.79195 19.89847 0.015593 -0.017524 -0.028187 5.89172 19.85703 11.26379 0.017080 0.019067 0.015735 1.86172 5.52452 14.05769 -0.007281 -0.022197 0.011610 6.11675 13.15044 20.53671 -0.021488 -0.066144 -0.053909 0.65442 14.89463 17.72708 0.061913 0.090317 0.036268 6.61786 21.13712 11.85653 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-0.028233 7.77300 4.29374 13.83115 0.002447 0.007901 -0.014216 -0.41142 13.81824 21.18066 0.016604 0.049153 -0.037210 6.62678 14.60817 16.78815 -0.000487 -0.053603 -0.009382 0.07555 21.10325 13.34139 0.019373 -0.023347 -0.002838 7.35624 4.22547 12.31429 0.029549 0.007174 0.007400 -0.09960 15.25256 20.62623 0.004992 -0.041349 0.004239 6.27014 13.07989 16.97730 0.002714 0.058420 0.009521 1.05395 20.96153 8.93846 -0.002229 0.005102 0.012064 5.05486 17.52837 16.91711 0.019263 0.039805 0.010319 1.51333 19.90858 7.85433 -0.001179 0.001834 0.015287 3.62119 18.06004 17.27444 -0.031479 0.009837 0.003162 6.80312 1.56028 13.74317 -0.002558 -0.071086 -0.035196 7.35334 0.08637 13.74618 -0.013352 0.005322 -0.032217 6.12319 6.61693 18.36477 0.042578 0.071958 0.051810 1.04028 8.66986 20.03768 -0.022240 -0.067224 -0.041034 6.04225 8.23466 18.46551 -0.013755 0.037806 -0.039550 1.38759 7.05900 19.89847 0.015593 -0.017524 -0.028187 1.70898 2.16168 17.72708 0.061913 0.090317 0.036268 0.86526 1.57563 16.51055 -0.008246 0.006660 -0.032126 3.28620 22.21841 17.43644 -0.171658 -0.113578 -0.073689 4.03928 23.19496 18.37948 0.197995 0.030780 0.144835 -1.44622 24.37100 15.49539 0.100562 0.017466 -0.086377 -0.22740 25.32354 15.16988 -0.042423 -0.020006 -0.028845 7.68134 1.87522 16.78815 -0.000487 -0.053603 -0.009382 7.32470 0.34693 16.97730 0.002714 0.058420 0.009521 6.10942 4.79541 16.91711 0.019263 0.039805 0.010319 4.67575 5.32709 17.27444 -0.031479 0.009837 0.003162 8.82994 7.92714 9.19454 0.005497 -0.010144 0.002616 4.73402 9.94280 10.28768 -0.001277 -0.006246 0.020676 5.83373 6.64914 14.14701 0.006805 -0.008722 0.018341 1.88400 19.03737 11.16799 -0.000727 -0.002637 -0.015229 5.82588 2.56873 18.90204 0.007937 0.035191 -0.026840 7.77538 20.66009 9.19454 0.005497 -0.010144 0.002616 -0.76629 17.40595 16.67610 -0.002249 0.005088 0.000904 3.67947 22.67575 10.28768 -0.001277 -0.006246 0.020676 2.82059 15.67587 15.37827 -0.010079 0.036135 -0.002194 4.77917 19.38209 14.14701 0.006805 -0.008722 0.018341 2.93856 6.30442 11.16799 -0.000727 -0.002637 -0.015229 4.77133 15.30168 18.90204 0.007937 0.035191 -0.026840 1.91019 12.67269 19.00318 -0.010521 0.014554 0.014708 0.28827 4.67299 16.67610 -0.002249 0.005088 0.000904 3.87514 2.94291 15.37827 -0.010079 0.036135 -0.002194 0.85563 25.40564 19.00318 -0.010521 0.014554 0.014708 1.63295 9.74319 10.32580 0.003392 0.007616 0.000683 7.71401 10.31290 11.20424 0.004723 0.004332 0.017591 3.06935 6.01511 15.69258 -0.011153 0.006107 -0.001540 4.65137 19.66388 9.63827 0.006574 0.014400 0.006459 2.88993 3.52499 18.40357 0.018601 0.037798 0.001380 0.57839 22.47615 10.32580 0.003392 0.007616 0.000683 5.97589 16.18885 15.55531 -0.009114 0.017578 0.011709 6.65945 23.04586 11.20424 0.004723 0.004332 0.017591 -0.13444 14.97697 14.51297 -0.010678 0.007939 -0.008028 2.01479 18.74806 15.69258 -0.011153 0.006107 -0.001540 5.70593 6.93092 9.63827 0.006574 0.014400 0.006459 1.83538 16.25794 18.40357 0.018601 0.037798 0.001380 4.68977 11.88129 19.93172 0.000411 0.028861 -0.025015 7.03045 3.45590 15.55531 -0.009114 0.017578 0.011709 0.92012 2.24401 14.51297 -0.010678 0.007939 -0.008028 3.63521 24.61424 19.93172 0.000411 0.028861 -0.025015 ----------------------------------------------------------------------------------- total drift: 0.009029 -0.010823 0.082373 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2677790122 eV energy without entropy= -1372.2677790122 energy(sigma->0) = -1372.26777901 d Force =-0.2700289E-02[-0.147E-01, 0.926E-02] d Energy =-0.2478222E-02-0.222E-03 d Force =-0.7708617E+02[-0.768E+02,-0.774E+02] d Ewald =-0.7708693E+02 0.767E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1518532E-01 (-0.9328892E+00) number of electron 1120.0000010 magnetization augmentation part 70.0731778 magnetization free energy = -0.135152256757E+04 energy without entropy= -0.135152256757E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2195097E-01 (-0.2410984E-01) number of electron 1120.0000010 magnetization augmentation part 70.0705388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8179 0.8179 free energy = -0.135154451854E+04 energy without entropy= -0.135154451854E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8872659E-03 (-0.5114858E-03) number of electron 1120.0000010 magnetization augmentation part 70.0704339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 1.1118 1.4325 free energy = -0.135154363127E+04 energy without entropy= -0.135154363127E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4140525E-03 (-0.3972183E-03) number of electron 1120.0000010 magnetization augmentation part 70.0711239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2379 1.8772 1.0341 0.8024 free energy = -0.135154321722E+04 energy without entropy= -0.135154321722E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.6939765E-05 (-0.6496231E-04) number of electron 1120.0000010 magnetization augmentation part 70.0709391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3052 2.3712 1.0125 1.0125 0.8247 free energy = -0.135154322416E+04 energy without entropy= -0.135154322416E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.9759649E-05 (-0.2102228E-04) number of electron 1120.0000010 magnetization augmentation part 70.0709316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2606 2.4218 1.0706 1.0706 0.8701 0.8701 free energy = -0.135154323392E+04 energy without entropy= -0.135154323392E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1126653E-05 (-0.1822042E-05) number of electron 1120.0000010 magnetization augmentation part 70.0709316 magnetization free energy = -0.135154323279E+04 energy without entropy= -0.135154323279E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2935 2 -42.6979 3 -43.2935 4 -42.7199 5 -42.8453 6 -42.8889 7 -42.6728 8 -42.6979 9 -42.6255 10 -42.7199 11 -42.8453 12 -42.9411 13 -42.8889 14 -42.6728 15 -42.6255 16 -42.9411 17 -98.0462 18 -98.7583 19 -98.6669 20 -98.1497 21 -98.0462 22 -98.4715 23 -98.7158 24 -98.7583 25 -98.6669 26 -98.1497 27 -98.6669 28 -98.4715 29 -98.7158 30 -98.5219 31 -98.6669 32 -98.5219 33 -77.6307 34 -77.8536 35 -77.8904 36 -77.2122 37 -78.7580 38 -77.6307 39 -78.0438 40 -78.3826 41 -78.2783 42 -78.3944 43 -77.6939 44 -78.2637 45 -78.2858 46 -77.4681 47 -78.3610 48 -77.9808 49 -77.9741 50 -77.8536 51 -78.2188 52 -78.2771 53 -77.8904 54 -78.1101 55 -78.4888 56 -78.2952 57 -78.2703 58 -77.8187 59 -77.2122 60 -77.7944 61 -78.0338 62 -78.5273 63 -78.5731 64 -78.8172 65 -78.6886 66 -78.7663 67 -78.3737 68 -78.1509 69 -78.7580 70 -78.7127 71 -79.0820 72 -78.5474 73 -78.6596 74 -78.8946 75 -78.1835 76 -78.0438 77 -78.3826 78 -78.1259 79 -78.2783 80 -78.3944 81 -77.6939 82 -78.3231 83 -78.2637 84 -78.2858 85 -77.4681 86 -78.1832 87 -78.3610 88 -77.9808 89 -77.9741 90 -78.1867 91 -78.2188 92 -78.2771 93 -78.1399 94 -78.1101 95 -78.4888 96 -78.2283 97 -78.2952 98 -78.2703 99 -77.8187 100 -78.1637 101 -77.7944 102 -78.0338 103 -77.8635 104 -78.5273 105 -78.7808 106 -78.2237 107 -78.8637 108 -78.5731 109 -78.8172 110 -78.6886 111 -78.7350 112 -78.7663 113 -78.3737 114 -78.1509 115 -78.8270 116 -78.7127 117 -79.0820 118 -79.1470 119 -78.5474 120 -78.6596 121 -78.8946 122 -78.6274 123 -78.1835 124 -78.5478 125 -78.1259 126 -78.3231 127 -78.1832 128 -78.1867 129 -78.1399 130 -78.2283 131 -78.1637 132 -77.8635 133 -78.7808 134 -78.2237 135 -78.8637 136 -78.7350 137 -78.8270 138 -79.1470 139 -78.6274 140 -78.5478 141 -42.5273 142 -42.0151 143 -41.8703 144 -42.1921 145 -41.8252 146 -42.1126 147 -41.5551 148 -41.6118 149 -42.2970 150 -42.4559 151 -41.9107 152 -41.8198 153 -41.7906 154 -42.2063 155 -41.7288 156 -41.2530 157 -42.5273 158 -41.9909 159 -42.3189 160 -42.0151 161 -42.0005 162 -42.3346 163 -41.5469 164 -42.1148 165 -42.8577 166 -42.1322 167 -42.0659 168 -41.8214 169 -41.6588 170 -42.3037 171 -41.8703 172 -42.5589 173 -42.1921 174 -42.2055 175 -41.3716 176 -43.0266 177 -41.7029 178 -40.8928 179 -41.8252 180 -42.1126 181 -41.5551 182 -41.8424 183 -41.6118 184 -42.2970 185 -42.4559 186 -42.2974 187 -41.9107 188 -41.8198 189 -41.7906 190 -42.3101 191 -42.2063 192 -41.7288 193 -41.2530 194 -41.7622 195 -41.9909 196 -42.3189 197 -42.5101 198 -42.0005 199 -42.3346 200 -42.8053 201 -41.5469 202 -42.1148 203 -42.8577 204 -42.1474 205 -42.1322 206 -42.0659 207 -41.8214 208 -41.9019 209 -41.6588 210 -42.1337 211 -42.3037 212 -42.1510 213 -42.5589 214 -42.2055 215 -41.3716 216 -43.0266 217 -41.7029 218 -40.8928 219 -41.8424 220 -42.2974 221 -42.3101 222 -41.7622 223 -42.5101 224 -42.8053 225 -42.1474 226 -41.9019 227 -42.1337 228 -42.1510 229 -39.1470 230 -38.5417 231 -38.7342 232 -38.6743 233 -38.8230 234 -39.1470 235 -38.9839 236 -38.5417 237 -38.7253 238 -38.7342 239 -38.6743 240 -38.8230 241 -38.7976 242 -38.9839 243 -38.7253 244 -38.7976 245 -96.5014 246 -96.3381 247 -96.9928 248 -96.6459 249 -96.7372 250 -96.5014 251 -97.3563 252 -96.3381 253 -97.1485 254 -96.9928 255 -96.6459 256 -96.7372 257 -96.1911 258 -97.3563 259 -97.1485 260 -96.1911 E-fermi : -3.4452 XC(G=0): -4.1984 alpha+bet : -3.4415 Fermi energy: -3.4451868324 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8532 2.00000 2 -31.8532 2.00000 3 -31.7046 2.00000 4 -31.7046 2.00000 5 -31.5511 2.00000 6 -31.5511 2.00000 7 -31.5266 2.00000 8 -31.5266 2.00000 9 -31.4624 2.00000 10 -31.4624 2.00000 11 -31.4597 2.00000 12 -31.4597 2.00000 13 -31.3916 2.00000 14 -31.3916 2.00000 15 -31.2620 2.00000 16 -31.2620 2.00000 17 -27.1734 2.00000 18 -27.1734 2.00000 19 -27.1301 2.00000 20 -27.1301 2.00000 21 -27.0276 2.00000 22 -27.0276 2.00000 23 -26.9947 2.00000 24 -26.9947 2.00000 25 -26.9505 2.00000 26 -26.9505 2.00000 27 -26.8165 2.00000 28 -26.8165 2.00000 29 -26.5004 2.00000 30 -26.5004 2.00000 31 -26.3978 2.00000 32 -26.3978 2.00000 33 -23.8179 2.00000 34 -23.8179 2.00000 35 -23.7123 2.00000 36 -23.7123 2.00000 37 -23.6163 2.00000 38 -23.6163 2.00000 39 -23.6092 2.00000 40 -23.6092 2.00000 41 -23.5687 2.00000 42 -23.5684 2.00000 43 -23.4759 2.00000 44 -23.4758 2.00000 45 -23.4719 2.00000 46 -23.4711 2.00000 47 -23.4093 2.00000 48 -23.4079 2.00000 49 -23.3927 2.00000 50 -23.3921 2.00000 51 -23.3591 2.00000 52 -23.3588 2.00000 53 -23.3075 2.00000 54 -23.3044 2.00000 55 -23.2945 2.00000 56 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0.006090 -0.002604 2.67651 7.75320 16.68853 -0.023930 -0.001524 -0.038563 4.98657 17.65113 8.81140 -0.005748 0.016381 -0.001586 2.58096 5.38476 19.70039 0.009254 0.005120 -0.001006 1.86916 8.34627 17.91893 0.036450 0.032177 -0.005647 6.39250 17.29183 8.26241 -0.005494 0.006484 0.007025 1.41585 5.24462 20.69889 -0.017573 -0.016984 -0.008183 8.54487 0.47363 10.63207 0.033926 0.058243 -0.008781 7.53626 10.76316 13.33723 0.027513 -0.005226 0.030033 -1.01913 15.11980 11.24924 0.009833 -0.001240 -0.004346 6.97635 0.26872 10.61683 -0.001775 0.020660 -0.035131 6.02756 10.92621 13.57682 -0.015453 -0.001604 0.017836 -0.17106 14.44146 12.43181 -0.007583 -0.014511 0.008689 1.04629 8.54025 11.78267 0.006281 -0.009726 -0.015338 6.71935 17.02740 13.83103 -0.002198 -0.000244 -0.000803 0.64236 1.08513 21.17893 -0.003601 0.012076 0.000397 1.13048 8.37136 13.34047 0.022278 -0.012203 0.011174 6.30071 16.95923 12.31478 0.030143 0.009559 0.011597 0.95101 2.51875 20.62870 0.014251 -0.032421 -0.010180 2.10925 8.22870 8.93772 -0.004159 0.001147 0.009753 2.56882 7.17526 7.85434 0.002343 0.000827 0.010274 0.56908 24.33184 11.66700 -0.012258 -0.040085 -0.024900 5.74655 14.29577 13.74320 -0.000379 -0.048922 -0.019428 0.24160 24.46083 13.19673 -0.021891 -0.017854 0.014763 6.30080 12.82304 13.74283 -0.019668 0.008620 -0.030713 5.06958 19.34243 18.36796 0.024813 0.054718 0.032263 -0.01683 21.40250 20.04029 -0.004394 0.001851 -0.000851 4.98501 20.96069 18.45973 -0.001780 0.015507 -0.024118 0.33134 19.79314 19.90051 0.009333 -0.008787 -0.035631 5.89088 19.85529 11.26485 0.011606 0.013377 0.008978 1.86116 5.52598 14.05792 -0.008901 -0.018616 0.004408 6.11676 13.15181 20.53787 -0.011833 -0.043963 -0.048616 0.65268 14.89632 17.72643 0.030818 0.050072 0.018548 6.61544 21.13529 11.85642 -0.011023 -0.028039 -0.010328 1.12671 4.21068 13.58375 -0.001474 0.032262 0.024980 6.58213 14.66151 20.96126 -0.026523 0.006090 -0.002604 -0.19207 14.30652 16.50994 -0.002194 0.008777 -0.021505 1.62195 20.48616 16.68853 -0.023930 -0.001524 -0.038563 6.04113 4.91818 8.81140 -0.005748 0.016381 -0.001586 1.52640 18.11771 19.70039 0.009254 0.005120 -0.001006 4.34235 9.50817 17.42917 -0.134924 -0.112854 -0.044720 0.81460 21.07923 17.91893 0.036450 0.032177 -0.005647 7.44706 4.55888 8.26241 -0.005494 0.006484 0.007025 0.36129 17.97757 20.69889 -0.017573 -0.016984 -0.008183 5.10307 10.46705 18.38563 0.198595 -0.013899 0.103598 6.48170 23.49612 13.33723 0.027513 -0.005226 0.030033 0.03542 2.38684 11.24924 0.009833 -0.001240 -0.004346 -0.39000 11.63873 15.49821 0.056804 0.014106 -0.066380 4.97300 23.65916 13.57682 -0.015453 -0.001604 0.017836 0.88349 1.70851 12.43181 -0.007583 -0.014511 0.008689 0.82695 12.59165 15.16837 -0.046879 -0.043648 -0.028433 -0.00827 21.27320 11.78267 0.006281 -0.009726 -0.015338 7.77390 4.29445 13.83103 -0.002198 -0.000244 -0.000803 -0.41220 13.81808 21.17893 -0.003601 0.012076 0.000397 6.62672 14.60995 16.78834 0.000495 -0.049949 -0.006440 0.07592 21.10431 13.34047 0.022278 -0.012203 0.011174 7.35527 4.22627 12.31478 0.030143 0.009559 0.011597 -0.10355 15.25171 20.62870 0.014251 -0.032421 -0.010180 6.27257 13.08151 16.97459 -0.000984 0.049036 0.011821 1.05469 20.96165 8.93772 -0.004159 0.001147 0.009753 5.05555 17.52616 16.91686 0.013790 0.034303 0.001912 1.51426 19.90822 7.85434 0.002343 0.000827 0.010274 3.62044 18.05878 17.27254 -0.017965 0.003839 0.001156 6.80110 1.56282 13.74320 -0.000379 -0.048922 -0.019428 7.35536 0.09009 13.74283 -0.019668 0.008620 -0.030713 6.12414 6.60948 18.36796 0.024813 0.054718 0.032263 1.03772 8.66955 20.04029 -0.004394 0.001851 -0.000851 6.03957 8.22773 18.45973 -0.001780 0.015507 -0.024118 1.38590 7.06019 19.90051 0.009333 -0.008787 -0.035631 1.70724 2.16337 17.72643 0.030818 0.050072 0.018548 0.86249 1.57356 16.50994 -0.002194 0.008777 -0.021505 3.28779 22.24113 17.42917 -0.134924 -0.112854 -0.044720 4.04851 23.20000 18.38563 0.198595 -0.013899 0.103598 -1.44456 24.37169 15.49821 0.056804 0.014106 -0.066380 -0.22761 25.32461 15.16837 -0.046879 -0.043648 -0.028433 7.68128 1.87699 16.78834 0.000495 -0.049949 -0.006440 7.32713 0.34855 16.97459 -0.000984 0.049036 0.011821 6.11010 4.79321 16.91686 0.013790 0.034303 0.001912 4.67499 5.32582 17.27254 -0.017965 0.003839 0.001156 8.82967 7.92605 9.19412 0.007537 -0.008708 0.002440 4.73477 9.94218 10.28808 -0.000472 -0.004067 0.020786 5.83531 6.64889 14.14768 0.002138 -0.010056 0.015711 1.88233 19.03839 11.16873 0.002921 -0.002937 -0.015650 5.82349 2.56846 18.90603 0.008708 0.028140 -0.029481 7.77511 20.65900 9.19412 0.007537 -0.008708 0.002440 -0.76615 17.40719 16.67710 -0.002146 0.001546 -0.001410 3.68021 22.67513 10.28808 -0.000472 -0.004067 0.020786 2.82125 15.67279 15.37980 -0.007534 0.036403 -0.004306 4.78075 19.38184 14.14768 0.002138 -0.010056 0.015711 2.93689 6.30543 11.16873 0.002921 -0.002937 -0.015650 4.76893 15.30142 18.90603 0.008708 0.028140 -0.029481 1.90647 12.67253 19.00188 0.001477 0.014628 0.014928 0.28841 4.67424 16.67710 -0.002146 0.001546 -0.001410 3.87581 2.93984 15.37980 -0.007534 0.036403 -0.004306 0.85192 25.40548 19.00188 0.001477 0.014628 0.014928 1.63408 9.74503 10.32499 0.001543 0.002160 0.001862 7.71754 10.31072 11.20341 -0.000445 0.005001 0.015741 3.07065 6.01404 15.69036 -0.009584 0.004702 -0.000698 4.65115 19.66437 9.63675 0.005543 0.009989 0.006435 2.88810 3.52520 18.39990 0.014592 0.035795 0.007071 0.57952 22.47799 10.32499 0.001543 0.002160 0.001862 5.97727 16.18976 15.55417 -0.007940 0.013629 0.013912 6.66298 23.04368 11.20341 -0.000445 0.005001 0.015741 -0.13232 14.97647 14.51011 -0.012573 0.008464 -0.003166 2.01609 18.74699 15.69036 -0.009584 0.004702 -0.000698 5.70571 6.93141 9.63675 0.005543 0.009989 0.006435 1.83354 16.25815 18.39990 0.014592 0.035795 0.007071 4.68371 11.88899 19.94461 0.006874 0.020539 -0.033392 7.03183 3.45681 15.55417 -0.007940 0.013629 0.013912 0.92224 2.24352 14.51011 -0.012573 0.008464 -0.003166 3.62916 24.62194 19.94461 0.006874 0.020539 -0.033392 ----------------------------------------------------------------------------------- total drift: 0.008560 -0.015137 0.090203 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2721960310 eV energy without entropy= -1372.2721960310 energy(sigma->0) = -1372.27219603 d Force = 0.4304439E-02[-0.376E-03, 0.898E-02] d Energy = 0.4417019E-02-0.113E-03 d Force = 0.4718081E+02[ 0.473E+02, 0.471E+02] d Ewald = 0.4718098E+02-0.170E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2511329E-02 (-0.3464327E+00) number of electron 1120.0000012 magnetization augmentation part 70.0681954 magnetization free energy = -0.135154574525E+04 energy without entropy= -0.135154574525E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8275594E-02 (-0.9173378E-02) number of electron 1120.0000012 magnetization augmentation part 70.0705163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 0.9053 free energy = -0.135155402084E+04 energy without entropy= -0.135155402084E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3846507E-03 (-0.1971612E-03) number of electron 1120.0000012 magnetization augmentation part 70.0691369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 1.1324 1.4746 free energy = -0.135155363619E+04 energy without entropy= -0.135155363619E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1495026E-03 (-0.1246658E-03) number of electron 1120.0000012 magnetization augmentation part 70.0680487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 1.8943 1.0485 0.8701 free energy = -0.135155348669E+04 energy without entropy= -0.135155348669E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4595408E-05 (-0.2032595E-04) number of electron 1120.0000012 magnetization augmentation part 70.0683953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 2.3810 1.0518 1.0518 0.8169 free energy = -0.135155348209E+04 energy without entropy= -0.135155348209E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1584252E-05 (-0.5125313E-05) number of electron 1120.0000012 magnetization augmentation part 70.0683953 magnetization free energy = -0.135155348368E+04 energy without entropy= -0.135155348368E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3033 2 -42.7020 3 -43.3033 4 -42.7198 5 -42.8478 6 -42.8848 7 -42.6761 8 -42.7020 9 -42.6257 10 -42.7198 11 -42.8478 12 -42.9442 13 -42.8848 14 -42.6761 15 -42.6257 16 -42.9442 17 -98.0457 18 -98.7572 19 -98.6701 20 -98.1497 21 -98.0457 22 -98.4736 23 -98.7195 24 -98.7572 25 -98.6701 26 -98.1497 27 -98.6625 28 -98.4736 29 -98.7195 30 -98.5231 31 -98.6625 32 -98.5231 33 -77.6404 34 -77.8680 35 -77.8855 36 -77.1900 37 -78.7627 38 -77.6404 39 -78.0508 40 -78.3904 41 -78.2693 42 -78.3922 43 -77.6805 44 -78.2699 45 -78.3060 46 -77.4757 47 -78.3530 48 -77.9739 49 -77.9769 50 -77.8680 51 -78.2178 52 -78.2809 53 -77.8855 54 -78.1159 55 -78.4902 56 -78.3009 57 -78.2713 58 -77.8197 59 -77.1900 60 -77.7905 61 -78.0370 62 -78.5261 63 -78.5737 64 -78.8204 65 -78.6898 66 -78.7728 67 -78.3738 68 -78.1452 69 -78.7627 70 -78.7179 71 -79.0900 72 -78.5465 73 -78.6633 74 -78.8930 75 -78.1834 76 -78.0508 77 -78.3904 78 -78.1186 79 -78.2693 80 -78.3922 81 -77.6805 82 -78.3254 83 -78.2699 84 -78.3060 85 -77.4757 86 -78.1732 87 -78.3530 88 -77.9739 89 -77.9769 90 -78.1729 91 -78.2178 92 -78.2809 93 -78.1451 94 -78.1159 95 -78.4902 96 -78.2276 97 -78.3009 98 -78.2713 99 -77.8197 100 -78.1667 101 -77.7905 102 -78.0370 103 -77.8693 104 -78.5261 105 -78.7852 106 -78.2181 107 -78.8608 108 -78.5737 109 -78.8204 110 -78.6898 111 -78.7328 112 -78.7728 113 -78.3738 114 -78.1452 115 -78.8239 116 -78.7179 117 -79.0900 118 -79.1539 119 -78.5465 120 -78.6633 121 -78.8930 122 -78.6309 123 -78.1834 124 -78.5461 125 -78.1186 126 -78.3254 127 -78.1732 128 -78.1729 129 -78.1451 130 -78.2276 131 -78.1667 132 -77.8693 133 -78.7852 134 -78.2181 135 -78.8608 136 -78.7328 137 -78.8239 138 -79.1539 139 -78.6309 140 -78.5461 141 -42.5324 142 -42.0278 143 -41.8631 144 -42.1732 145 -41.8265 146 -42.1169 147 -41.5566 148 -41.6165 149 -42.3042 150 -42.4546 151 -41.9149 152 -41.8167 153 -41.7827 154 -42.2119 155 -41.7248 156 -41.2395 157 -42.5325 158 -41.9941 159 -42.3274 160 -42.0278 161 -42.0061 162 -42.3476 163 -41.5427 164 -42.1159 165 -42.8459 166 -42.1288 167 -42.0792 168 -41.8268 169 -41.6566 170 -42.3052 171 -41.8631 172 -42.5720 173 -42.1732 174 -42.2188 175 -41.3797 176 -43.0131 177 -41.6869 178 -40.8858 179 -41.8265 180 -42.1169 181 -41.5566 182 -41.8375 183 -41.6165 184 -42.3042 185 -42.4546 186 -42.2869 187 -41.9149 188 -41.8167 189 -41.7827 190 -42.2814 191 -42.2119 192 -41.7248 193 -41.2395 194 -41.7574 195 -41.9941 196 -42.3274 197 -42.5324 198 -42.0061 199 -42.3476 200 -42.8262 201 -41.5427 202 -42.1159 203 -42.8459 204 -42.1524 205 -42.1288 206 -42.0792 207 -41.8268 208 -41.9082 209 -41.6566 210 -42.1342 211 -42.3052 212 -42.1491 213 -42.5720 214 -42.2188 215 -41.3797 216 -43.0131 217 -41.6869 218 -40.8858 219 -41.8375 220 -42.2869 221 -42.2814 222 -41.7574 223 -42.5324 224 -42.8262 225 -42.1524 226 -41.9082 227 -42.1342 228 -42.1491 229 -39.1463 230 -38.5393 231 -38.7370 232 -38.6748 233 -38.8253 234 -39.1463 235 -38.9846 236 -38.5393 237 -38.7272 238 -38.7370 239 -38.6748 240 -38.8253 241 -38.7980 242 -38.9846 243 -38.7272 244 -38.7980 245 -96.5024 246 -96.3367 247 -96.9943 248 -96.6466 249 -96.7366 250 -96.5024 251 -97.3572 252 -96.3367 253 -97.1510 254 -96.9943 255 -96.6466 256 -96.7366 257 -96.1936 258 -97.3572 259 -97.1510 260 -96.1936 E-fermi : -3.4471 XC(G=0): -4.1951 alpha+bet : -3.4415 Fermi energy: -3.4470502416 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8524 2.00000 2 -31.8524 2.00000 3 -31.7053 2.00000 4 -31.7053 2.00000 5 -31.5534 2.00000 6 -31.5534 2.00000 7 -31.5269 2.00000 8 -31.5269 2.00000 9 -31.4647 2.00000 10 -31.4647 2.00000 11 -31.4621 2.00000 12 -31.4621 2.00000 13 -31.3923 2.00000 14 -31.3923 2.00000 15 -31.2597 2.00000 16 -31.2597 2.00000 17 -27.1709 2.00000 18 -27.1709 2.00000 19 -27.1351 2.00000 20 -27.1351 2.00000 21 -27.0228 2.00000 22 -27.0228 2.00000 23 -26.9969 2.00000 24 -26.9969 2.00000 25 -26.9504 2.00000 26 -26.9503 2.00000 27 -26.8174 2.00000 28 -26.8174 2.00000 29 -26.4983 2.00000 30 -26.4983 2.00000 31 -26.3923 2.00000 32 -26.3923 2.00000 33 -23.8340 2.00000 34 -23.8340 2.00000 35 -23.7222 2.00000 36 -23.7222 2.00000 37 -23.6184 2.00000 38 -23.6184 2.00000 39 -23.6122 2.00000 40 -23.6121 2.00000 41 -23.5655 2.00000 42 -23.5652 2.00000 43 -23.4802 2.00000 44 -23.4800 2.00000 45 -23.4616 2.00000 46 -23.4607 2.00000 47 -23.4073 2.00000 48 -23.4057 2.00000 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-0.012721 0.07274 16.94247 13.58288 -0.003767 0.019750 0.032626 7.63487 1.92739 20.96013 -0.019125 0.002059 -0.004332 2.67485 7.75335 16.69041 -0.023374 -0.001066 -0.039551 4.98561 17.65157 8.81130 -0.004789 0.005109 -0.002364 2.58290 5.38472 19.70189 0.002755 0.012842 0.007800 1.87017 8.34950 17.92062 0.020643 0.023677 0.012656 6.39091 17.29296 8.26206 -0.006817 -0.004696 0.010047 1.41592 5.24412 20.69852 -0.015111 -0.011567 -0.010496 8.54664 0.47596 10.63210 0.038090 0.054105 -0.004584 7.53710 10.76353 13.34056 0.017748 -0.002058 0.041053 -1.01956 15.12128 11.25081 -0.004931 0.005327 -0.006073 6.97863 0.26880 10.61741 -0.006012 0.012033 -0.029217 6.02796 10.92493 13.57694 -0.025796 -0.002596 0.015362 -0.17206 14.44147 12.43256 -0.007771 -0.016172 0.030419 1.04832 8.53857 11.78303 0.003463 -0.016719 -0.008723 6.71880 17.02700 13.83109 -0.002094 0.001778 -0.008263 0.64276 1.08537 21.17992 0.014535 0.041025 -0.032550 1.13056 8.37059 13.34114 0.019558 -0.017509 0.006490 6.30165 16.95889 12.31465 0.006574 -0.009151 -0.011284 0.95345 2.51882 20.62716 0.004606 -0.003947 0.003934 2.10877 8.22865 8.93827 -0.003949 -0.004558 0.008200 2.56832 7.17548 7.85447 0.005750 0.000833 0.005870 0.56902 24.33129 11.66700 -0.005479 -0.024596 -0.008725 5.74769 14.29369 13.74293 0.003126 -0.021099 -0.003665 0.24250 24.46056 13.19777 0.011777 0.017372 -0.037359 6.29940 12.82103 13.74435 0.008226 -0.014348 -0.010250 5.06936 19.34739 18.36656 0.015699 0.023969 0.025194 -0.01543 21.40270 20.03879 -0.015795 -0.036421 -0.024291 4.98652 20.96484 18.46272 0.011396 -0.003372 -0.018545 0.33243 19.79235 19.89889 0.009475 -0.005248 -0.034113 5.89151 19.85645 11.26436 0.007233 0.013562 0.005375 1.86136 5.52490 14.05784 -0.007846 -0.018787 0.007114 6.11660 13.15046 20.53658 -0.003051 -0.042810 -0.050788 0.65407 14.89601 17.72704 0.020817 0.038030 0.022186 6.61668 21.13597 11.85635 -0.013819 -0.014930 -0.012721 1.12729 4.20951 13.58288 -0.003767 0.019750 0.032626 6.58032 14.66034 20.96013 -0.019125 0.002059 -0.004332 -0.19052 14.30781 16.51001 0.000069 -0.001007 0.004868 1.62029 20.48631 16.69041 -0.023374 -0.001066 -0.039551 6.04017 4.91861 8.81130 -0.004789 0.005109 -0.002364 1.52834 18.11767 19.70189 0.002755 0.012842 0.007800 4.33969 9.49375 17.43274 -0.054135 -0.074580 -0.017298 0.81562 21.08246 17.92062 0.020643 0.023677 0.012656 7.44547 4.56001 8.26206 -0.006817 -0.004696 0.010047 0.36136 17.97708 20.69852 -0.015111 -0.011567 -0.010496 5.10037 10.46399 18.38346 0.184877 -0.007790 0.109557 6.48254 23.49648 13.34056 0.017748 -0.002058 0.041053 0.03500 2.38832 11.25081 -0.004931 0.005327 -0.006073 -0.39022 11.63852 15.49575 0.011808 0.016246 -0.046599 4.97340 23.65789 13.57694 -0.025796 -0.002596 0.015362 0.88250 1.70851 12.43256 -0.007771 -0.016172 0.030419 0.82646 12.59048 15.16886 -0.031451 0.014448 -0.022361 -0.00624 21.27153 11.78303 0.003463 -0.016719 -0.008723 7.77336 4.29404 13.83109 -0.002094 0.001778 -0.008263 -0.41180 13.81833 21.17992 0.014535 0.041025 -0.032550 6.62676 14.60829 16.78815 0.002372 -0.044286 -0.007652 0.07600 21.10355 13.34114 0.019558 -0.017509 0.006490 7.35621 4.22594 12.31465 0.006574 -0.009151 -0.011284 -0.10111 15.25177 20.62716 0.004606 -0.003947 0.003934 6.27117 13.08122 16.97629 -0.005675 0.034381 0.006316 1.05421 20.96160 8.93827 -0.003949 -0.004558 0.008200 5.05533 17.52786 16.91703 0.017595 0.034883 0.002570 1.51376 19.90843 7.85447 0.005750 0.000833 0.005870 3.62063 18.05955 17.27364 -0.014116 0.005234 0.005579 6.80225 1.56074 13.74293 0.003126 -0.021099 -0.003665 7.35396 0.08808 13.74435 0.008226 -0.014348 -0.010250 6.12392 6.61444 18.36656 0.015699 0.023969 0.025194 1.03912 8.66975 20.03879 -0.015795 -0.036421 -0.024291 6.04107 8.23189 18.46272 0.011396 -0.003372 -0.018545 1.38699 7.05939 19.89889 0.009475 -0.005248 -0.034113 1.70863 2.16305 17.72704 0.020817 0.038030 0.022186 0.86404 1.57486 16.51001 0.000069 -0.001007 0.004868 3.28514 22.22671 17.43274 -0.054135 -0.074580 -0.017298 4.04581 23.19695 18.38346 0.184877 -0.007790 0.109557 -1.44478 24.37148 15.49575 0.011808 0.016246 -0.046599 -0.22810 25.32344 15.16886 -0.031451 0.014448 -0.022361 7.68132 1.87533 16.78815 0.002372 -0.044286 -0.007652 7.32573 0.34826 16.97629 -0.005675 0.034381 0.006316 6.10989 4.79491 16.91703 0.017595 0.034883 0.002570 4.67519 5.32659 17.27364 -0.014116 0.005234 0.005579 8.82992 7.92656 9.19439 0.006368 -0.010139 0.001869 4.73434 9.94248 10.28812 -0.002635 -0.004818 0.018805 5.83443 6.64890 14.14750 0.002052 -0.009841 0.014379 1.88332 19.03777 11.16811 0.001592 0.001124 -0.013869 5.82497 2.56898 18.90338 0.006763 0.031260 -0.028665 7.77536 20.65951 9.19439 0.006368 -0.010139 0.001869 -0.76626 17.40650 16.67651 -0.002640 0.004238 0.001865 3.67978 22.67543 10.28812 -0.002635 -0.004818 0.018805 2.82077 15.67502 15.37887 -0.008415 0.037076 -0.002577 4.77988 19.38186 14.14750 0.002052 -0.009841 0.014379 2.93788 6.30482 11.16811 0.001592 0.001124 -0.013869 4.77041 15.30193 18.90338 0.006763 0.031260 -0.028665 1.90861 12.67281 19.00282 -0.004759 0.011873 0.011958 0.28830 4.67355 16.67651 -0.002640 0.004238 0.001865 3.87533 2.94206 15.37887 -0.008415 0.037076 -0.002577 0.85406 25.40576 19.00282 -0.004759 0.011873 0.011958 1.63345 9.74401 10.32547 0.000043 0.003329 0.003649 7.71552 10.31203 11.20408 0.003296 0.006539 0.016403 3.06978 6.01471 15.69162 -0.010350 0.005105 -0.003108 4.65135 19.66422 9.63770 0.005540 0.010050 0.005179 2.88933 3.52554 18.40208 0.014368 0.032704 0.000808 0.57890 22.47696 10.32547 0.000043 0.003329 0.003649 5.97638 16.18942 15.55500 -0.007567 0.014132 0.012252 6.66096 23.04498 11.20408 0.003296 0.006539 0.016403 -0.13369 14.97686 14.51170 -0.010545 0.007345 -0.004645 2.01523 18.74767 15.69162 -0.010350 0.005105 -0.003108 5.70591 6.93126 9.63770 0.005540 0.010050 0.005179 1.83478 16.25849 18.40208 0.014368 0.032704 0.000808 4.68726 11.88486 19.93682 0.006581 0.024656 -0.029724 7.03094 3.45646 15.55500 -0.007567 0.014132 0.012252 0.92087 2.24391 14.51170 -0.010545 0.007345 -0.004645 3.63270 24.61781 19.93682 0.006581 0.024656 -0.029724 ----------------------------------------------------------------------------------- total drift: 0.011756 -0.015392 0.085583 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2832943655 eV energy without entropy= -1372.2832943655 energy(sigma->0) = -1372.28329437 d Force = 0.1105702E-01[ 0.798E-02, 0.141E-01] d Energy = 0.1109833E-01-0.413E-04 d Force =-0.2652137E+02[-0.265E+02,-0.265E+02] d Ewald =-0.2652136E+02-0.749E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011098 1 .order -0.011057 -0.014132 -0.007982 (g-gl).g = 0.380E-01 g.g = 0.519E-01 gl.gl = 0.554E-01 g(Force) = 0.519E-01 g(Stress)= 0.000E+00 ortho = 0.116E-02 gamma = 0.68705 trial = 0.26807 opt step = 0.58775 (harmonic = 0.61600) maximal distance =0.01087874 next E = -1372.288124 (d E = -0.01593) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6531602E-02 (-0.4933034E+00) number of electron 1120.0000010 magnetization augmentation part 70.0652294 magnetization free energy = -0.135154695049E+04 energy without entropy= -0.135154695049E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1186635E-01 (-0.1313055E-01) number of electron 1120.0000010 magnetization augmentation part 70.0680340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9054 0.9054 free energy = -0.135155881685E+04 energy without entropy= -0.135155881685E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5479583E-03 (-0.2788927E-03) number of electron 1120.0000010 magnetization augmentation part 70.0662962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3058 1.1230 1.4886 free energy = -0.135155826889E+04 energy without entropy= -0.135155826889E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2190689E-03 (-0.1766159E-03) number of electron 1120.0000010 magnetization augmentation part 70.0649564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 1.9013 1.0503 0.8651 free energy = -0.135155804982E+04 energy without entropy= -0.135155804982E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.4311762E-05 (-0.2892436E-04) number of electron 1120.0000010 magnetization augmentation part 70.0653542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 2.3833 1.0520 1.0520 0.8171 free energy = -0.135155804551E+04 energy without entropy= -0.135155804551E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6705814E-05 (-0.7664624E-05) number of electron 1120.0000010 magnetization augmentation part 70.0653542 magnetization free energy = -0.135155805221E+04 energy without entropy= -0.135155805221E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3155 2 -42.7074 3 -43.3155 4 -42.7201 5 -42.8504 6 -42.8798 7 -42.6803 8 -42.7074 9 -42.6254 10 -42.7201 11 -42.8504 12 -42.9476 13 -42.8798 14 -42.6803 15 -42.6254 16 -42.9476 17 -98.0446 18 -98.7560 19 -98.6742 20 -98.1491 21 -98.0446 22 -98.4762 23 -98.7245 24 -98.7560 25 -98.6742 26 -98.1491 27 -98.6570 28 -98.4762 29 -98.7245 30 -98.5245 31 -98.6570 32 -98.5245 33 -77.6514 34 -77.8848 35 -77.8798 36 -77.1626 37 -78.7680 38 -77.6514 39 -78.0597 40 -78.3998 41 -78.2585 42 -78.3898 43 -77.6641 44 -78.2770 45 -78.3304 46 -77.4846 47 -78.3440 48 -77.9659 49 -77.9799 50 -77.8848 51 -78.2168 52 -78.2859 53 -77.8798 54 -78.1229 55 -78.4923 56 -78.3077 57 -78.2730 58 -77.8203 59 -77.1626 60 -77.7860 61 -78.0414 62 -78.5247 63 -78.5748 64 -78.8251 65 -78.6916 66 -78.7811 67 -78.3737 68 -78.1378 69 -78.7680 70 -78.7238 71 -79.1003 72 -78.5453 73 -78.6682 74 -78.8907 75 -78.1837 76 -78.0597 77 -78.3998 78 -78.1110 79 -78.2585 80 -78.3898 81 -77.6641 82 -78.3276 83 -78.2770 84 -78.3304 85 -77.4846 86 -78.1612 87 -78.3440 88 -77.9659 89 -77.9799 90 -78.1562 91 -78.2168 92 -78.2859 93 -78.1509 94 -78.1229 95 -78.4923 96 -78.2273 97 -78.3077 98 -78.2730 99 -77.8203 100 -78.1698 101 -77.7860 102 -78.0414 103 -77.8762 104 -78.5247 105 -78.7909 106 -78.2108 107 -78.8575 108 -78.5748 109 -78.8251 110 -78.6916 111 -78.7304 112 -78.7811 113 -78.3737 114 -78.1378 115 -78.8196 116 -78.7238 117 -79.1003 118 -79.1621 119 -78.5453 120 -78.6682 121 -78.8907 122 -78.6346 123 -78.1837 124 -78.5444 125 -78.1110 126 -78.3276 127 -78.1612 128 -78.1562 129 -78.1509 130 -78.2273 131 -78.1698 132 -77.8762 133 -78.7909 134 -78.2108 135 -78.8575 136 -78.7304 137 -78.8196 138 -79.1621 139 -78.6346 140 -78.5444 141 -42.5384 142 -42.0421 143 -41.8547 144 -42.1509 145 -41.8282 146 -42.1228 147 -41.5593 148 -41.6227 149 -42.3138 150 -42.4529 151 -41.9206 152 -41.8130 153 -41.7727 154 -42.2199 155 -41.7195 156 -41.2228 157 -42.5384 158 -41.9974 159 -42.3383 160 -42.0421 161 -42.0130 162 -42.3640 163 -41.5376 164 -42.1176 165 -42.8312 166 -42.1248 167 -42.0957 168 -41.8328 169 -41.6546 170 -42.3073 171 -41.8547 172 -42.5871 173 -42.1509 174 -42.2353 175 -41.3877 176 -42.9972 177 -41.6674 178 -40.8777 179 -41.8282 180 -42.1228 181 -41.5593 182 -41.8316 183 -41.6227 184 -42.3138 185 -42.4529 186 -42.2741 187 -41.9206 188 -41.8130 189 -41.7727 190 -42.2466 191 -42.2199 192 -41.7195 193 -41.2228 194 -41.7507 195 -41.9974 196 -42.3383 197 -42.5591 198 -42.0130 199 -42.3640 200 -42.8514 201 -41.5376 202 -42.1176 203 -42.8312 204 -42.1578 205 -42.1248 206 -42.0957 207 -41.8328 208 -41.9154 209 -41.6546 210 -42.1345 211 -42.3073 212 -42.1466 213 -42.5871 214 -42.2353 215 -41.3877 216 -42.9972 217 -41.6674 218 -40.8777 219 -41.8316 220 -42.2741 221 -42.2466 222 -41.7507 223 -42.5591 224 -42.8514 225 -42.1578 226 -41.9154 227 -42.1345 228 -42.1466 229 -39.1458 230 -38.5364 231 -38.7410 232 -38.6759 233 -38.8285 234 -39.1458 235 -38.9854 236 -38.5364 237 -38.7297 238 -38.7410 239 -38.6759 240 -38.8285 241 -38.7990 242 -38.9854 243 -38.7297 244 -38.7990 245 -96.5038 246 -96.3351 247 -96.9965 248 -96.6474 249 -96.7359 250 -96.5038 251 -97.3583 252 -96.3351 253 -97.1542 254 -96.9965 255 -96.6474 256 -96.7359 257 -96.1973 258 -97.3583 259 -97.1542 260 -96.1973 E-fermi : -3.4487 XC(G=0): -4.1956 alpha+bet : -3.4415 Fermi energy: -3.4486628661 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8520 2.00000 2 -31.8520 2.00000 3 -31.7061 2.00000 4 -31.7061 2.00000 5 -31.5567 2.00000 6 -31.5567 2.00000 7 -31.5279 2.00000 8 -31.5279 2.00000 9 -31.4682 2.00000 10 -31.4682 2.00000 11 -31.4652 2.00000 12 -31.4652 2.00000 13 -31.3935 2.00000 14 -31.3935 2.00000 15 -31.2568 2.00000 16 -31.2568 2.00000 17 -27.1681 2.00000 18 -27.1681 2.00000 19 -27.1414 2.00000 20 -27.1414 2.00000 21 -27.0167 2.00000 22 -27.0167 2.00000 23 -26.9999 2.00000 24 -26.9999 2.00000 25 -26.9503 2.00000 26 -26.9503 2.00000 27 -26.8188 2.00000 28 -26.8188 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-1.02007 15.12304 11.25269 -0.022324 0.013039 -0.008098 6.98134 0.26891 10.61810 -0.011004 0.001473 -0.021918 6.02843 10.92341 13.57708 -0.037759 -0.004008 0.012413 -0.17324 14.44148 12.43345 -0.008046 -0.018250 0.056281 1.05073 8.53657 11.78346 0.000264 -0.024976 -0.001204 6.71815 17.02651 13.83116 -0.001928 0.003949 -0.017100 0.64324 1.08567 21.18111 0.036165 0.075118 -0.071632 1.13065 8.36968 13.34193 0.016384 -0.024058 0.000755 6.30278 16.95849 12.31450 -0.021372 -0.031902 -0.038776 0.95635 2.51890 20.62532 -0.006795 0.030707 0.020789 2.10820 8.22858 8.93892 -0.003733 -0.011251 0.006514 2.56772 7.17574 7.85462 0.009962 0.000659 0.000588 0.56896 24.33063 11.66701 0.002893 -0.006273 0.010549 5.74906 14.29121 13.74261 0.007281 0.012130 0.015297 0.24356 24.46025 13.19901 0.051429 0.058678 -0.098556 6.29772 12.81863 13.74615 0.040618 -0.041775 0.013733 5.06909 19.35331 18.36488 0.004775 -0.013134 0.016316 -0.01376 21.40294 20.03700 -0.029235 -0.081485 -0.051953 4.98831 20.96979 18.46628 0.027613 -0.026987 -0.011738 0.33372 19.79140 19.89695 0.009882 -0.001661 -0.032074 5.89226 19.85784 11.26377 0.002303 0.013760 0.000996 1.86161 5.52362 14.05775 -0.006481 -0.019118 0.010317 6.11641 13.14885 20.53504 0.007845 -0.041240 -0.053453 0.65573 14.89563 17.72777 0.009082 0.023444 0.026407 6.61816 21.13679 11.85626 -0.017066 0.000708 -0.015466 1.12799 4.20812 13.58185 -0.006489 0.005154 0.041962 6.57815 14.65895 20.95878 -0.010221 -0.003233 -0.006390 -0.18867 14.30936 16.51009 0.002812 -0.012788 0.036194 1.61831 20.48649 16.69265 -0.022686 -0.000847 -0.040586 6.03902 4.91914 8.81119 -0.003117 -0.008902 -0.003472 1.53065 18.11762 19.70367 -0.005169 0.021529 0.018135 4.33653 9.47655 17.43699 0.045266 -0.026294 0.015752 0.81683 21.08631 17.92265 0.001751 0.013457 0.034542 7.44358 4.56136 8.26165 -0.008685 -0.018149 0.013683 0.36144 17.97648 20.69808 -0.012349 -0.005450 -0.013291 5.09716 10.46035 18.38088 0.168477 -0.001274 0.116529 6.48354 23.49692 13.34453 0.005983 0.001663 0.054263 0.03449 2.39009 11.25269 -0.022324 0.013039 -0.008098 -0.39047 11.63827 15.49280 -0.042409 0.018579 -0.022593 4.97387 23.65637 13.57708 -0.037759 -0.004008 0.012413 0.88132 1.70852 12.43345 -0.008046 -0.018250 0.056281 0.82588 12.58908 15.16945 -0.012655 0.083306 -0.014638 -0.00382 21.26953 11.78346 0.000264 -0.024976 -0.001204 7.77271 4.29356 13.83116 -0.001928 0.003949 -0.017100 -0.41132 13.81862 21.18111 0.036165 0.075118 -0.071632 6.62682 14.60631 16.78792 0.004512 -0.037095 -0.009273 0.07609 21.10263 13.34193 0.016384 -0.024058 0.000755 7.35733 4.22553 12.31450 -0.021372 -0.031902 -0.038776 -0.09820 15.25185 20.62532 -0.006795 0.030707 0.020789 6.26950 13.08087 16.97831 -0.010953 0.016754 0.000112 1.05364 20.96154 8.93892 -0.003733 -0.011251 0.006514 5.05508 17.52989 16.91723 0.022139 0.035477 0.003629 1.51316 19.90870 7.85462 0.009962 0.000659 0.000588 3.62087 18.06047 17.27495 -0.008827 0.006606 0.011533 6.80361 1.55826 13.74261 0.007281 0.012130 0.015297 7.35228 0.08568 13.74615 0.040618 -0.041775 0.013733 6.12365 6.62036 18.36488 0.004775 -0.013134 0.016316 1.04079 8.66999 20.03700 -0.029235 -0.081485 -0.051953 6.04287 8.23684 18.46628 0.027613 -0.026987 -0.011738 1.38828 7.05845 19.89695 0.009882 -0.001661 -0.032074 1.71029 2.16268 17.72777 0.009082 0.023444 0.026407 0.86589 1.57640 16.51009 0.002812 -0.012788 0.036194 3.28197 22.20951 17.43699 0.045266 -0.026294 0.015752 4.04260 23.19330 18.38088 0.168477 -0.001274 0.116529 -1.44503 24.37122 15.49280 -0.042409 0.018579 -0.022593 -0.22868 25.32204 15.16945 -0.012655 0.083306 -0.014638 7.68137 1.87335 16.78792 0.004512 -0.037095 -0.009273 7.32406 0.34792 16.97831 -0.010953 0.016754 0.000112 6.10964 4.79694 16.91723 0.022139 0.035477 0.003629 4.67542 5.32752 17.27495 -0.008827 0.006606 0.011533 8.83022 7.92717 9.19472 0.005290 -0.011904 0.001487 4.73382 9.94283 10.28817 -0.004420 -0.005845 0.015985 5.83339 6.64892 14.14728 0.002015 -0.010089 0.013447 1.88450 19.03704 11.16736 0.001094 0.004909 -0.011724 5.82673 2.56959 18.90021 0.006806 0.036228 -0.027310 7.77566 20.66012 9.19472 0.005290 -0.011904 0.001487 -0.76639 17.40568 16.67581 -0.003005 0.006951 0.004672 3.67927 22.67579 10.28817 -0.004420 -0.005845 0.015985 2.82020 15.67767 15.37777 -0.010810 0.037512 -0.001582 4.77883 19.38187 14.14728 0.002015 -0.010089 0.013447 2.93906 6.30408 11.16736 0.001094 0.004909 -0.011724 4.77217 15.30255 18.90021 0.006806 0.036228 -0.027310 1.91117 12.67315 19.00393 -0.012099 0.010795 0.011013 0.28817 4.67273 16.67581 -0.003005 0.006951 0.004672 3.87476 2.94472 15.37777 -0.010810 0.037512 -0.001582 0.85661 25.40610 19.00393 -0.012099 0.010795 0.011013 1.63270 9.74279 10.32606 -0.000330 0.005627 0.006834 7.71311 10.31359 11.20489 0.007768 0.007579 0.018181 3.06875 6.01551 15.69312 -0.011225 0.005255 -0.004972 4.65159 19.66404 9.63884 0.005625 0.009988 0.002526 2.89081 3.52595 18.40469 0.013682 0.030115 -0.006017 0.57815 22.47574 10.32606 -0.000330 0.005627 0.006834 5.97532 16.18901 15.55599 -0.006762 0.016073 0.009986 6.65855 23.04655 11.20489 0.007768 0.007579 0.018181 -0.13532 14.97733 14.51360 -0.009579 0.005966 -0.005524 2.01419 18.74847 15.69312 -0.011225 0.005255 -0.004972 5.70614 6.93108 9.63884 0.005625 0.009988 0.002526 1.83625 16.25890 18.40469 0.013682 0.030115 -0.006017 4.69148 11.87993 19.92754 0.005409 0.032116 -0.023076 7.02988 3.45606 15.55599 -0.006762 0.016073 0.009986 0.91924 2.24438 14.51360 -0.009579 0.005966 -0.005524 3.63692 24.61289 19.92754 0.005409 0.032116 -0.023076 ----------------------------------------------------------------------------------- total drift: -0.007577 0.022273 0.077149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.2887972436 eV energy without entropy= -1372.2887972436 energy(sigma->0) = -1372.28879724 d Force = 0.5298926E-02[ 0.108E-02, 0.952E-02] d Energy = 0.5502878E-02-0.204E-03 d Force =-0.3155600E+02[-0.315E+02,-0.316E+02] d Ewald =-0.3155599E+02-0.122E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1856116E-02 (-0.5133528E+00) number of electron 1120.0000005 magnetization augmentation part 70.0651759 magnetization free energy = -0.135155990162E+04 energy without entropy= -0.135155990162E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1200663E-01 (-0.1321043E-01) number of electron 1120.0000005 magnetization augmentation part 70.0664179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9058 0.9058 free energy = -0.135157190826E+04 energy without entropy= -0.135157190826E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6125559E-03 (-0.2827940E-03) number of electron 1120.0000005 magnetization augmentation part 70.0651592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 1.0304 1.7117 free energy = -0.135157129570E+04 energy without entropy= -0.135157129570E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2305798E-03 (-0.2104873E-03) number of electron 1120.0000005 magnetization augmentation part 70.0641709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 2.0470 0.9656 0.8211 free energy = -0.135157106512E+04 energy without entropy= -0.135157106512E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4200134E-05 (-0.3486386E-04) number of electron 1120.0000005 magnetization augmentation part 70.0643107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2907 2.2933 0.8374 1.0161 1.0161 free energy = -0.135157106932E+04 energy without entropy= -0.135157106932E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1796638E-05 (-0.1308584E-04) number of electron 1120.0000005 magnetization augmentation part 70.0643855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2511 2.4173 1.0450 1.0450 0.8742 0.8742 free energy = -0.135157107112E+04 energy without entropy= -0.135157107112E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.3144029E-05 (-0.7430468E-06) number of electron 1120.0000005 magnetization augmentation part 70.0643855 magnetization free energy = -0.135157107426E+04 energy without entropy= -0.135157107426E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3099 2 -42.7049 3 -43.3099 4 -42.7213 5 -42.8510 6 -42.8781 7 -42.6723 8 -42.7049 9 -42.6199 10 -42.7213 11 -42.8510 12 -42.9414 13 -42.8780 14 -42.6723 15 -42.6199 16 -42.9414 17 -98.0414 18 -98.7493 19 -98.6759 20 -98.1504 21 -98.0414 22 -98.4734 23 -98.7220 24 -98.7493 25 -98.6759 26 -98.1504 27 -98.6511 28 -98.4734 29 -98.7220 30 -98.5203 31 -98.6511 32 -98.5203 33 -77.6427 34 -77.8770 35 -77.8574 36 -77.1900 37 -78.7655 38 -77.6427 39 -78.0570 40 -78.3979 41 -78.2607 42 -78.3981 43 -77.6799 44 -78.2641 45 -78.3194 46 -77.4796 47 -78.3420 48 -77.9800 49 -77.9775 50 -77.8770 51 -78.2137 52 -78.2885 53 -77.8574 54 -78.1213 55 -78.4875 56 -78.2940 57 -78.2697 58 -77.8159 59 -77.1900 60 -77.7833 61 -78.0362 62 -78.5187 63 -78.5716 64 -78.8233 65 -78.6884 66 -78.7855 67 -78.3817 68 -78.1392 69 -78.7655 70 -78.7253 71 -79.1017 72 -78.5418 73 -78.6658 74 -78.8927 75 -78.1851 76 -78.0570 77 -78.3979 78 -78.1105 79 -78.2607 80 -78.3981 81 -77.6799 82 -78.3142 83 -78.2641 84 -78.3194 85 -77.4796 86 -78.1573 87 -78.3420 88 -77.9800 89 -77.9775 90 -78.1527 91 -78.2137 92 -78.2885 93 -78.1410 94 -78.1213 95 -78.4875 96 -78.2309 97 -78.2940 98 -78.2697 99 -77.8159 100 -78.1647 101 -77.7833 102 -78.0362 103 -77.8660 104 -78.5187 105 -78.7871 106 -78.2009 107 -78.8579 108 -78.5716 109 -78.8233 110 -78.6884 111 -78.7246 112 -78.7855 113 -78.3817 114 -78.1392 115 -78.8086 116 -78.7253 117 -79.1017 118 -79.1603 119 -78.5418 120 -78.6658 121 -78.8927 122 -78.6337 123 -78.1851 124 -78.5395 125 -78.1105 126 -78.3142 127 -78.1573 128 -78.1527 129 -78.1410 130 -78.2309 131 -78.1647 132 -77.8660 133 -78.7871 134 -78.2009 135 -78.8579 136 -78.7246 137 -78.8086 138 -79.1603 139 -78.6337 140 -78.5395 141 -42.5395 142 -42.0447 143 -41.8398 144 -42.1592 145 -41.8262 146 -42.1204 147 -41.5558 148 -41.6226 149 -42.3139 150 -42.4471 151 -41.9267 152 -41.8165 153 -41.7749 154 -42.2154 155 -41.7306 156 -41.2106 157 -42.5395 158 -42.0071 159 -42.3430 160 -42.0447 161 -42.0103 162 -42.3580 163 -41.5311 164 -42.1207 165 -42.8501 166 -42.1241 167 -42.0876 168 -41.8319 169 -41.6553 170 -42.3084 171 -41.8398 172 -42.5877 173 -42.1592 174 -42.2267 175 -41.3844 176 -43.0191 177 -41.6534 178 -40.8690 179 -41.8262 180 -42.1204 181 -41.5558 182 -41.8166 183 -41.6226 184 -42.3139 185 -42.4471 186 -42.2685 187 -41.9267 188 -41.8165 189 -41.7749 190 -42.2371 191 -42.2154 192 -41.7306 193 -41.2105 194 -41.7170 195 -42.0071 196 -42.3430 197 -42.5678 198 -42.0103 199 -42.3580 200 -42.8396 201 -41.5311 202 -42.1207 203 -42.8501 204 -42.1586 205 -42.1241 206 -42.0876 207 -41.8319 208 -41.9159 209 -41.6553 210 -42.1333 211 -42.3084 212 -42.1440 213 -42.5877 214 -42.2267 215 -41.3844 216 -43.0191 217 -41.6534 218 -40.8690 219 -41.8166 220 -42.2685 221 -42.2371 222 -41.7170 223 -42.5678 224 -42.8396 225 -42.1586 226 -41.9159 227 -42.1333 228 -42.1440 229 -39.1471 230 -38.5370 231 -38.7366 232 -38.6722 233 -38.8254 234 -39.1471 235 -38.9825 236 -38.5370 237 -38.7257 238 -38.7366 239 -38.6722 240 -38.8254 241 -38.7995 242 -38.9825 243 -38.7257 244 -38.7995 245 -96.5058 246 -96.3291 247 -96.9944 248 -96.6487 249 -96.7355 250 -96.5058 251 -97.3516 252 -96.3291 253 -97.1537 254 -96.9944 255 -96.6487 256 -96.7355 257 -96.2035 258 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-.157E-01 -.264E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.28824 15.11317 10.31832 0.009326 0.031749 -0.022181 -0.39903 6.27971 12.67023 0.010267 -0.009680 0.008049 2.34280 2.38021 10.31832 0.009326 0.031749 -0.022181 1.58003 10.09532 15.99143 -0.010055 -0.006484 0.025784 5.81563 15.36545 9.79705 0.004338 0.029533 -0.010213 8.52033 7.55597 18.83063 -0.000866 -0.004939 -0.001756 3.72444 12.76747 12.83039 -0.016347 0.022624 -0.007607 -1.45359 19.01266 12.67023 0.010267 -0.009680 0.008049 8.12991 13.93582 18.88538 0.000229 0.009708 -0.001304 0.52547 22.82828 15.99143 -0.010055 -0.006484 0.025784 6.87018 2.63249 9.79705 0.004338 0.029533 -0.010213 6.31760 10.24176 15.94277 -0.044690 -0.007276 -0.010656 7.46577 20.28893 18.83063 -0.000866 -0.004939 -0.001756 4.77900 0.03451 12.83039 -0.016347 0.022624 -0.007607 9.18447 1.20286 18.88538 0.000229 0.009708 -0.001304 5.26304 22.97472 15.94277 -0.044690 -0.007276 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-0.000158 0.80719 18.25514 14.05781 -0.009749 -0.017105 0.006756 7.17091 0.41385 20.53289 0.023586 -0.029963 -0.053619 7.67383 8.40459 11.85597 -0.017594 0.011953 -0.014731 0.07397 16.93988 13.58149 -0.010562 -0.000149 0.043840 7.63060 1.92468 20.95747 -0.007012 -0.004027 -0.007629 2.67075 7.75368 16.69414 -0.018032 -0.014411 -0.046930 4.98337 17.65244 8.81104 -0.004674 -0.016482 -0.002722 2.58725 5.38493 19.70556 0.003421 0.017892 0.007934 1.87252 8.35706 17.92497 0.010059 0.011527 0.022851 6.38717 17.29530 8.26146 -0.008126 -0.024584 0.011327 1.41591 5.24291 20.69750 0.021496 0.031293 -0.025634 8.55127 0.48195 10.63217 0.049704 0.037983 0.010217 7.53910 10.76438 13.34891 0.015714 -0.006260 0.039480 -1.02084 15.12483 11.25428 -0.025151 0.013594 -0.006031 6.98367 0.26902 10.61842 -0.016989 -0.010580 -0.008576 6.02834 10.92197 13.57739 -0.028952 -0.004849 0.013733 -0.17444 14.44123 12.43504 -0.012080 -0.014328 0.029626 1.05294 8.53440 11.78383 -0.002804 -0.032668 0.011163 6.71753 17.02613 13.83098 -0.005253 -0.004519 0.002707 0.64418 1.08698 21.18119 0.004229 0.044656 -0.015423 1.13096 8.36851 13.34267 0.019751 -0.019176 0.008590 6.30350 16.95768 12.31382 -0.010790 -0.019953 -0.018898 0.95892 2.51940 20.62392 -0.006478 -0.005544 0.018892 2.10763 8.22837 8.93960 -0.003083 -0.012997 0.006748 2.56731 7.17599 7.85476 0.008766 0.001001 0.002712 0.56893 24.32994 11.66716 0.011814 0.019546 0.040022 5.75040 14.28912 13.74253 0.008046 0.028271 0.023422 0.24526 24.46077 13.19877 0.025529 0.034854 -0.054884 6.29676 12.81586 13.74799 0.031480 -0.028686 0.002449 5.06892 19.35853 18.36358 0.004542 -0.026459 0.018164 -0.01265 21.40203 20.03464 -0.011697 -0.012671 -0.001439 4.99034 20.97394 18.46937 0.024906 -0.023090 -0.016590 0.33504 19.79052 19.89474 0.005505 0.017240 -0.033112 5.89297 19.85930 11.26325 -0.000253 0.011946 -0.000158 1.86175 5.52218 14.05781 -0.009749 -0.017105 0.006756 6.11635 13.14681 20.53289 0.023586 -0.029963 -0.053619 0.65738 14.89561 17.72881 -0.014769 -0.005804 0.021360 6.61927 21.13754 11.85597 -0.017594 0.011953 -0.014731 1.12853 4.20693 13.58149 -0.010562 -0.000149 0.043840 6.57604 14.65764 20.95747 -0.007012 -0.004027 -0.007629 -0.18694 14.31059 16.51066 -0.001603 -0.017529 0.033540 1.61619 20.48664 16.69414 -0.018032 -0.014411 -0.046930 6.03793 4.91949 8.81104 -0.004674 -0.016482 -0.002722 1.53269 18.11788 19.70556 0.003421 0.017892 0.007934 4.33427 9.46049 17.44109 0.034713 -0.001326 0.025260 0.81796 21.09001 17.92497 0.010059 0.011527 0.022851 7.44173 4.56234 8.26146 -0.008126 -0.024584 0.011327 0.36135 17.97587 20.69750 0.021496 0.031293 -0.025634 5.09656 10.45701 18.38014 0.146619 -0.058464 0.066532 6.48454 23.49733 13.34891 0.015714 -0.006260 0.039480 0.03372 2.39188 11.25428 -0.025151 0.013594 -0.006031 -0.39129 11.63830 15.48980 -0.073688 0.014471 -0.007606 4.97378 23.65492 13.57739 -0.028952 -0.004849 0.013733 0.88012 1.70827 12.43504 -0.012080 -0.014328 0.029626 0.82517 12.58897 15.16979 -0.022261 0.051916 -0.020070 -0.00161 21.26735 11.78383 -0.002804 -0.032668 0.011163 7.77209 4.29318 13.83098 -0.005253 -0.004519 0.002707 -0.41038 13.81994 21.18119 0.004229 0.044656 -0.015423 6.62692 14.60399 16.78758 0.008057 -0.023489 -0.009786 0.07640 21.10146 13.34267 0.019751 -0.019176 0.008590 7.35806 4.22472 12.31382 -0.010790 -0.019953 -0.018898 -0.09564 15.25235 20.62392 -0.006478 -0.005544 0.018892 6.26783 13.08079 16.98016 -0.006400 0.006698 0.004500 1.05307 20.96132 8.93960 -0.003083 -0.012997 0.006748 5.05516 17.53224 16.91746 0.028202 0.031465 -0.004989 1.51275 19.90894 7.85476 0.008766 0.001001 0.002712 3.62096 18.06140 17.27631 -0.011404 0.008065 0.009550 6.80496 1.55616 13.74253 0.008046 0.028271 0.023422 7.35132 0.08291 13.74799 0.031480 -0.028686 0.002449 6.12348 6.62557 18.36358 0.004542 -0.026459 0.018164 1.04191 8.66907 20.03464 -0.011697 -0.012671 -0.001439 6.04490 8.24098 18.46937 0.024906 -0.023090 -0.016590 1.38960 7.05756 19.89474 0.005505 0.017240 -0.033112 1.71194 2.16266 17.72881 -0.014769 -0.005804 0.021360 0.86762 1.57763 16.51066 -0.001603 -0.017529 0.033540 3.27971 22.19344 17.44109 0.034713 -0.001326 0.025260 4.04201 23.18996 18.38014 0.146619 -0.058464 0.066532 -1.44585 24.37125 15.48980 -0.073688 0.014471 -0.007606 -0.22939 25.32192 15.16979 -0.022261 0.051916 -0.020070 7.68148 1.87103 16.78758 0.008057 -0.023489 -0.009786 7.32239 0.34784 16.98016 -0.006400 0.006698 0.004500 6.10972 4.79928 16.91746 0.028202 0.031465 -0.004989 4.67552 5.32845 17.27631 -0.011404 0.008065 0.009550 8.83056 7.92756 9.19504 0.004049 -0.010393 0.002925 4.73329 9.94308 10.28844 -0.004050 -0.007330 0.018415 5.83247 6.64879 14.14728 0.005645 -0.009014 0.014107 1.88559 19.03643 11.16651 -0.001329 0.004303 -0.010117 5.82844 2.57066 18.89693 0.008188 0.039913 -0.027240 7.77601 20.66051 9.19504 0.004049 -0.010393 0.002925 -0.76655 17.40503 16.67523 -0.005266 0.008407 0.006208 3.67874 22.67603 10.28844 -0.004050 -0.007330 0.018415 2.81953 15.68062 15.37674 -0.011011 0.033238 -0.000624 4.77791 19.38175 14.14728 0.005645 -0.009014 0.014107 2.94015 6.30348 11.16651 -0.001329 0.004303 -0.010117 4.77388 15.30362 18.89693 0.008188 0.039913 -0.027240 1.91333 12.67360 19.00510 -0.017799 0.010332 0.008153 0.28801 4.67207 16.67523 -0.005266 0.008407 0.006208 3.87409 2.94766 15.37674 -0.011011 0.033238 -0.000624 0.85877 25.40656 19.00510 -0.017799 0.010332 0.008153 1.63202 9.74175 10.32668 -0.000035 0.007766 0.006549 7.71102 10.31512 11.20588 0.008939 0.006157 0.016517 3.06765 6.01631 15.69442 -0.012779 0.003841 -0.007779 4.65188 19.66401 9.63991 0.006042 0.009284 -0.002631 2.89234 3.52674 18.40699 0.009815 0.025998 -0.009910 0.57746 22.47471 10.32668 -0.000035 0.007766 0.006549 5.97425 16.18886 15.55704 -0.005200 0.015195 0.009083 6.65646 23.04808 11.20588 0.008939 0.006157 0.016517 -0.13695 14.97784 14.51525 -0.006481 0.003653 -0.008769 2.01309 18.74927 15.69442 -0.012779 0.003841 -0.007779 5.70644 6.93106 9.63991 0.006042 0.009284 -0.002631 1.83779 16.25969 18.40699 0.009815 0.025998 -0.009910 4.69541 11.87588 19.91874 0.004281 0.031468 -0.017321 7.02881 3.45591 15.55704 -0.005200 0.015195 0.009083 0.91761 2.24489 14.51525 -0.006481 0.003653 -0.008769 3.64086 24.60884 19.91874 0.004281 0.031468 -0.017321 ----------------------------------------------------------------------------------- total drift: -0.022860 0.025678 0.059977 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3021627617 eV energy without entropy= -1372.3021627617 energy(sigma->0) = -1372.30216276 d Force = 0.1319347E-01[ 0.888E-02, 0.175E-01] d Energy = 0.1336552E-01-0.172E-03 d Force =-0.3226440E+02[-0.322E+02,-0.323E+02] d Ewald =-0.3226443E+02 0.331E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013366 1 .order -0.013193 -0.017507 -0.008880 (g-gl).g = 0.525E-01 g.g = 0.573E-01 gl.gl = 0.519E-01 g(Force) = 0.573E-01 g(Stress)= 0.000E+00 ortho = 0.338E-02 gamma = 1.01160 trial = 0.28851 opt step = 0.53180 (harmonic = 0.58546) maximal distance =0.00962033 next E = -1372.306010 (d E = -0.01721) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3695960E-02 (-0.3646419E+00) number of electron 1120.0000003 magnetization augmentation part 70.0640027 magnetization free energy = -0.135156737516E+04 energy without entropy= -0.135156737516E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8537222E-02 (-0.9407509E-02) number of electron 1120.0000003 magnetization augmentation part 70.0650328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8940 0.8940 free energy = -0.135157591238E+04 energy without entropy= -0.135157591238E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4527314E-03 (-0.2016908E-03) number of electron 1120.0000003 magnetization augmentation part 70.0640460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 1.0289 1.6954 free energy = -0.135157545965E+04 energy without entropy= -0.135157545965E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1848383E-03 (-0.1526600E-03) number of electron 1120.0000003 magnetization augmentation part 70.0632362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 2.0444 0.9766 0.8004 free energy = -0.135157527481E+04 energy without entropy= -0.135157527481E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2142333E-05 (-0.2554037E-04) number of electron 1120.0000003 magnetization augmentation part 70.0633467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 2.2951 0.8369 1.0127 1.0127 free energy = -0.135157527695E+04 energy without entropy= -0.135157527695E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.8097704E-06 (-0.9702744E-05) number of electron 1120.0000003 magnetization augmentation part 70.0633467 magnetization free energy = -0.135157527776E+04 energy without entropy= -0.135157527776E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3038 2 -42.7020 3 -43.3038 4 -42.7218 5 -42.8509 6 -42.8766 7 -42.6645 8 -42.7020 9 -42.6150 10 -42.7218 11 -42.8509 12 -42.9354 13 -42.8766 14 -42.6645 15 -42.6150 16 -42.9354 17 -98.0388 18 -98.7430 19 -98.6765 20 -98.1515 21 -98.0388 22 -98.4704 23 -98.7187 24 -98.7430 25 -98.6765 26 -98.1515 27 -98.6459 28 -98.4704 29 -98.7187 30 -98.5162 31 -98.6459 32 -98.5162 33 -77.6357 34 -77.8705 35 -77.8376 36 -77.2133 37 -78.7628 38 -77.6357 39 -78.0535 40 -78.3955 41 -78.2621 42 -78.4044 43 -77.6932 44 -78.2528 45 -78.3093 46 -77.4749 47 -78.3391 48 -77.9911 49 -77.9751 50 -77.8705 51 -78.2101 52 -78.2894 53 -77.8376 54 -78.1195 55 -78.4820 56 -78.2818 57 -78.2658 58 -77.8125 59 -77.2133 60 -77.7806 61 -78.0303 62 -78.5131 63 -78.5682 64 -78.8207 65 -78.6853 66 -78.7887 67 -78.3882 68 -78.1408 69 -78.7628 70 -78.7260 71 -79.1016 72 -78.5385 73 -78.6628 74 -78.8944 75 -78.1861 76 -78.0535 77 -78.3955 78 -78.1086 79 -78.2621 80 -78.4044 81 -77.6932 82 -78.3027 83 -78.2528 84 -78.3093 85 -77.4749 86 -78.1536 87 -78.3391 88 -77.9911 89 -77.9751 90 -78.1494 91 -78.2101 92 -78.2894 93 -78.1324 94 -78.1195 95 -78.4820 96 -78.2323 97 -78.2818 98 -78.2658 99 -77.8125 100 -78.1603 101 -77.7806 102 -78.0303 103 -77.8577 104 -78.5131 105 -78.7825 106 -78.1920 107 -78.8583 108 -78.5682 109 -78.8207 110 -78.6853 111 -78.7192 112 -78.7887 113 -78.3882 114 -78.1408 115 -78.7981 116 -78.7260 117 -79.1016 118 -79.1578 119 -78.5385 120 -78.6628 121 -78.8944 122 -78.6323 123 -78.1861 124 -78.5344 125 -78.1086 126 -78.3027 127 -78.1536 128 -78.1494 129 -78.1324 130 -78.2323 131 -78.1603 132 -77.8577 133 -78.7825 134 -78.1920 135 -78.8583 136 -78.7192 137 -78.7981 138 -79.1578 139 -78.6323 140 -78.5344 141 -42.5394 142 -42.0464 143 -41.8267 144 -42.1657 145 -41.8242 146 -42.1175 147 -41.5524 148 -41.6219 149 -42.3128 150 -42.4419 151 -41.9313 152 -41.8192 153 -41.7773 154 -42.2111 155 -41.7398 156 -41.2008 157 -42.5394 158 -42.0148 159 -42.3454 160 -42.0464 161 -42.0070 162 -42.3515 163 -41.5257 164 -42.1223 165 -42.8665 166 -42.1229 167 -42.0793 168 -41.8312 169 -41.6559 170 -42.3093 171 -41.8267 172 -42.5872 173 -42.1657 174 -42.2177 175 -41.3812 176 -43.0383 177 -41.6410 178 -40.8621 179 -41.8242 180 -42.1175 181 -41.5524 182 -41.8037 183 -41.6219 184 -42.3128 185 -42.4419 186 -42.2634 187 -41.9313 188 -41.8192 189 -41.7773 190 -42.2270 191 -42.2110 192 -41.7398 193 -41.2008 194 -41.6880 195 -42.0148 196 -42.3454 197 -42.5744 198 -42.0070 199 -42.3515 200 -42.8288 201 -41.5257 202 -42.1223 203 -42.8665 204 -42.1585 205 -42.1229 206 -42.0793 207 -41.8312 208 -41.9153 209 -41.6559 210 -42.1313 211 -42.3093 212 -42.1410 213 -42.5872 214 -42.2177 215 -41.3812 216 -43.0383 217 -41.6410 218 -40.8621 219 -41.8037 220 -42.2634 221 -42.2270 222 -41.6880 223 -42.5744 224 -42.8288 225 -42.1585 226 -41.9153 227 -42.1313 228 -42.1410 229 -39.1483 230 -38.5380 231 -38.7317 232 -38.6684 233 -38.8219 234 -39.1483 235 -38.9795 236 -38.5380 237 -38.7212 238 -38.7317 239 -38.6684 240 -38.8219 241 -38.7996 242 -38.9795 243 -38.7212 244 -38.7996 245 -96.5075 246 -96.3238 247 -96.9919 248 -96.6497 249 -96.7347 250 -96.5075 251 -97.3449 252 -96.3238 253 -97.1522 254 -96.9919 255 -96.6497 256 -96.7347 257 -96.2081 258 -97.3449 259 -97.1522 260 -96.2081 E-fermi : -3.4475 XC(G=0): -4.1890 alpha+bet : -3.4415 Fermi energy: -3.4474751354 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8546 2.00000 2 -31.8546 2.00000 3 -31.7001 2.00000 4 -31.7001 2.00000 5 -31.5507 2.00000 6 -31.5507 2.00000 7 -31.5280 2.00000 8 -31.5280 2.00000 9 -31.4592 2.00000 10 -31.4592 2.00000 11 -31.4565 2.00000 12 -31.4565 2.00000 13 -31.3862 2.00000 14 -31.3862 2.00000 15 -31.2584 2.00000 16 -31.2584 2.00000 17 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1.08737 1.41307 17.46389 0.058272 0.056781 -0.008383 4.18970 22.45412 17.70574 -0.062927 -0.063506 0.047238 -0.55341 24.40447 15.07299 0.074379 -0.015807 -0.054898 7.80496 1.10387 17.40200 0.002876 -0.000537 0.016572 5.58374 5.22298 17.64156 -0.027359 -0.004648 -0.008172 7.49884 13.21762 10.63221 0.055200 0.028970 0.018237 5.93107 13.00207 10.61870 -0.022274 -0.020682 0.002693 1.62347 11.59640 11.66728 0.019153 0.041712 0.065109 1.30124 11.72826 13.19857 0.003463 0.014827 -0.017907 6.94813 7.12758 11.26281 -0.002283 0.010477 -0.000815 0.80730 18.25393 14.05787 -0.012545 -0.015434 0.003590 7.17085 0.41213 20.53108 0.036409 -0.020635 -0.053897 7.67477 8.40522 11.85573 -0.018019 0.021610 -0.014247 0.07443 16.93887 13.58119 -0.014054 -0.004396 0.045350 7.62881 1.92357 20.95635 -0.004165 -0.004689 -0.008757 2.66896 7.75381 16.69539 -0.014438 -0.025730 -0.052106 4.98245 17.65274 8.81091 -0.006000 -0.022895 -0.002061 2.58897 5.38514 19.70714 0.010760 0.014716 -0.000812 1.87347 8.36018 17.92694 0.017052 0.009863 0.012748 6.38562 17.29613 8.26131 -0.007168 -0.029818 0.009511 1.41582 5.24239 20.69701 0.049698 0.061934 -0.035833 8.55340 0.48466 10.63221 0.055200 0.028970 0.018237 7.53994 10.76473 13.35260 0.023719 -0.012459 0.027097 -1.02149 15.12634 11.25563 -0.027082 0.014027 -0.004286 6.98563 0.26911 10.61870 -0.022274 -0.020682 0.002693 6.02826 10.92075 13.57764 -0.021335 -0.005097 0.015081 -0.17544 14.44102 12.43639 -0.015664 -0.010963 0.007785 1.05481 8.53257 11.78415 -0.005667 -0.039104 0.021787 6.71700 17.02581 13.83084 -0.008150 -0.011613 0.019580 0.64498 1.08809 21.18126 -0.022930 0.019061 0.032202 1.13122 8.36752 13.34329 0.022350 -0.015018 0.014778 6.30412 16.95699 12.31325 -0.001989 -0.009980 -0.002297 0.96107 2.51982 20.62275 -0.006212 -0.036178 0.017280 2.10715 8.22818 8.94018 -0.002601 -0.014395 0.006905 2.56697 7.17620 7.85489 0.007637 0.001283 0.004542 0.56891 24.32936 11.66728 0.019153 0.041712 0.065109 5.75154 14.28735 13.74247 0.008485 0.042003 0.030220 0.24668 24.46122 13.19857 0.003463 0.014827 -0.017907 6.29594 12.81353 13.74954 0.023272 -0.016995 -0.007432 5.06878 19.36293 18.36248 0.004454 -0.037521 0.019571 -0.01170 21.40125 20.03265 0.003141 0.046104 0.042154 4.99205 20.97743 18.47198 0.022359 -0.020026 -0.020794 0.33615 19.78977 19.89287 0.001845 0.033241 -0.034148 5.89357 19.86053 11.26281 -0.002283 0.010477 -0.000815 1.86186 5.52097 14.05787 -0.012545 -0.015434 0.003590 6.11629 13.14508 20.53108 0.036409 -0.020635 -0.053897 0.65876 14.89560 17.72968 -0.034843 -0.030256 0.017090 6.62021 21.13818 11.85573 -0.018019 0.021610 -0.014247 1.12899 4.20592 13.58119 -0.014054 -0.004396 0.045350 6.57426 14.65653 20.95635 -0.004165 -0.004689 -0.008757 -0.18548 14.31163 16.51115 -0.005433 -0.021231 0.031039 1.61441 20.48677 16.69539 -0.014438 -0.025730 -0.052106 6.03700 4.91979 8.81091 -0.006000 -0.022895 -0.002061 1.53441 18.11810 19.70714 0.010760 0.014716 -0.000812 4.33236 9.44694 17.44455 0.028480 0.021106 0.033498 0.81892 21.09314 17.92694 0.017052 0.009863 0.012748 7.44018 4.56317 8.26131 -0.007168 -0.029818 0.009511 0.36127 17.97535 20.69701 0.049698 0.061934 -0.035833 5.09606 10.45419 18.37951 0.127764 -0.106334 0.025552 6.48538 23.49769 13.35260 0.023719 -0.012459 0.027097 0.03307 2.39339 11.25563 -0.027082 0.014027 -0.004286 -0.39199 11.63832 15.48727 -0.100411 0.011373 0.004594 4.97371 23.65370 13.57764 -0.021335 -0.005097 0.015081 0.87912 1.70806 12.43639 -0.015664 -0.010963 0.007785 0.82458 12.58887 15.17007 -0.030516 0.025513 -0.024747 0.00025 21.26552 11.78415 -0.005667 -0.039104 0.021787 7.77156 4.29285 13.83084 -0.008150 -0.011613 0.019580 -0.40958 13.82105 21.18126 -0.022930 0.019061 0.032202 6.62702 14.60203 16.78729 0.010912 -0.011939 -0.010424 0.07666 21.10048 13.34329 0.022350 -0.015018 0.014778 7.35868 4.22404 12.31325 -0.001989 -0.009980 -0.002297 -0.09348 15.25277 20.62275 -0.006212 -0.036178 0.017280 6.26641 13.08072 16.98172 -0.002738 -0.001682 0.008057 1.05259 20.96114 8.94018 -0.002601 -0.014395 0.006905 5.05522 17.53422 16.91766 0.033259 0.027802 -0.012271 1.51241 19.90915 7.85489 0.007637 0.001283 0.004542 3.62103 18.06219 17.27746 -0.013100 0.009406 0.007943 6.80610 1.55439 13.74247 0.008485 0.042003 0.030220 7.35050 0.08057 13.74954 0.023272 -0.016995 -0.007432 6.12334 6.62998 18.36248 0.004454 -0.037521 0.019571 1.04286 8.66830 20.03265 0.003141 0.046104 0.042154 6.04661 8.24448 18.47198 0.022359 -0.020026 -0.020794 1.39071 7.05682 19.89287 0.001845 0.033241 -0.034148 1.71332 2.16265 17.72968 -0.034843 -0.030256 0.017090 0.86908 1.57867 16.51115 -0.005433 -0.021231 0.031039 3.27780 22.17989 17.44455 0.028480 0.021106 0.033498 4.04151 23.18714 18.37951 0.127764 -0.106334 0.025552 -1.44655 24.37128 15.48727 -0.100411 0.011373 0.004594 -0.22998 25.32183 15.17007 -0.030516 0.025513 -0.024747 7.68158 1.86907 16.78729 0.010912 -0.011939 -0.010424 7.32097 0.34777 16.98172 -0.002738 -0.001682 0.008057 6.10978 4.80126 16.91766 0.033259 0.027802 -0.012271 4.67559 5.32924 17.27746 -0.013100 0.009406 0.007943 8.83086 7.92789 9.19531 0.003038 -0.008859 0.004454 4.73285 9.94328 10.28866 -0.003883 -0.009202 0.020580 5.83169 6.64869 14.14727 0.007938 -0.008150 0.014184 1.88651 19.03592 11.16579 -0.003848 0.004542 -0.008085 5.82987 2.57156 18.89417 0.009970 0.042789 -0.026212 7.77630 20.66084 9.19531 0.003038 -0.008859 0.004454 -0.76668 17.40448 16.67474 -0.007627 0.009437 0.006290 3.67829 22.67624 10.28866 -0.003883 -0.009202 0.020580 2.81897 15.68310 15.37587 -0.011722 0.030360 0.000928 4.77713 19.38164 14.14727 0.007938 -0.008150 0.014184 2.94107 6.30297 11.16579 -0.003848 0.004542 -0.008085 4.77532 15.30451 18.89417 0.009970 0.042789 -0.026212 1.91515 12.67399 19.00609 -0.021669 0.008894 0.005514 0.28787 4.67152 16.67474 -0.007627 0.009437 0.006290 3.87352 2.95014 15.37587 -0.011722 0.030360 0.000928 0.86059 25.40694 19.00609 -0.021669 0.008894 0.005514 1.63143 9.74088 10.32721 0.000567 0.009449 0.005609 7.70926 10.31641 11.20672 0.011312 0.003850 0.014313 3.06672 6.01699 15.69552 -0.014466 0.004183 -0.009323 4.65213 19.66399 9.64081 0.006325 0.008632 -0.006992 2.89364 3.52741 18.40892 0.004467 0.022083 -0.013117 0.57688 22.47384 10.32721 0.000567 0.009449 0.005609 5.97336 16.18874 15.55792 -0.004539 0.013875 0.010122 6.65470 23.04937 11.20672 0.011312 0.003850 0.014313 -0.13832 14.97827 14.51665 -0.004808 0.002342 -0.012430 2.01216 18.74995 15.69552 -0.014466 0.004183 -0.009323 5.70669 6.93104 9.64081 0.006325 0.008632 -0.006992 1.83908 16.26036 18.40892 0.004467 0.022083 -0.013117 4.69873 11.87247 19.91132 0.006728 0.033204 -0.013340 7.02791 3.45578 15.55792 -0.004539 0.013875 0.010122 0.91624 2.24532 14.51665 -0.004808 0.002342 -0.012430 3.64417 24.60542 19.91132 0.006728 0.033204 -0.013340 ----------------------------------------------------------------------------------- total drift: -0.027904 0.013135 0.056330 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3065955437 eV energy without entropy= -1372.3065955437 energy(sigma->0) = -1372.30659554 d Force = 0.4328540E-02[ 0.117E-02, 0.749E-02] d Energy = 0.4432782E-02-0.104E-03 d Force =-0.2715852E+02[-0.271E+02,-0.272E+02] d Ewald =-0.2715854E+02 0.223E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1193925E-02 (-0.2896945E+00) number of electron 1120.0000002 magnetization augmentation part 70.0623628 magnetization free energy = -0.135157647088E+04 energy without entropy= -0.135157647088E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6687793E-02 (-0.7433098E-02) number of electron 1120.0000002 magnetization augmentation part 70.0634290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9378 0.9378 free energy = -0.135158315867E+04 energy without entropy= -0.135158315867E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3821079E-03 (-0.1664374E-03) number of electron 1120.0000002 magnetization augmentation part 70.0629573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 1.0581 1.6723 free energy = -0.135158277656E+04 energy without entropy= -0.135158277656E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1384093E-03 (-0.1013616E-03) number of electron 1120.0000002 magnetization augmentation part 70.0624205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3041 2.0435 0.9718 0.8968 free energy = -0.135158263815E+04 energy without entropy= -0.135158263815E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1166758E-05 (-0.1707080E-04) number of electron 1120.0000002 magnetization augmentation part 70.0625266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 2.3626 1.0618 1.0618 0.8240 free energy = -0.135158263932E+04 energy without entropy= -0.135158263932E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1827866E-05 (-0.5010061E-05) number of electron 1120.0000002 magnetization augmentation part 70.0625266 magnetization free energy = -0.135158264115E+04 energy without entropy= -0.135158264115E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3117 2 -42.7023 3 -43.3117 4 -42.7243 5 -42.8541 6 -42.8784 7 -42.6614 8 -42.7023 9 -42.6134 10 -42.7243 11 -42.8541 12 -42.9325 13 -42.8784 14 -42.6614 15 -42.6134 16 -42.9325 17 -98.0353 18 -98.7417 19 -98.6765 20 -98.1502 21 -98.0353 22 -98.4687 23 -98.7230 24 -98.7417 25 -98.6765 26 -98.1502 27 -98.6455 28 -98.4687 29 -98.7230 30 -98.5142 31 -98.6455 32 -98.5142 33 -77.6473 34 -77.8663 35 -77.8499 36 -77.1819 37 -78.7580 38 -77.6473 39 -78.0452 40 -78.4034 41 -78.2672 42 -78.4102 43 -77.6889 44 -78.2473 45 -78.3152 46 -77.4728 47 -78.3392 48 -77.9790 49 -77.9737 50 -77.8663 51 -78.2118 52 -78.2954 53 -77.8499 54 -78.1131 55 -78.4767 56 -78.2772 57 -78.2699 58 -77.8167 59 -77.1819 60 -77.7885 61 -78.0392 62 -78.5145 63 -78.5649 64 -78.8233 65 -78.6835 66 -78.7903 67 -78.3932 68 -78.1404 69 -78.7580 70 -78.7284 71 -79.1048 72 -78.5388 73 -78.6621 74 -78.8976 75 -78.1849 76 -78.0452 77 -78.4034 78 -78.1097 79 -78.2672 80 -78.4102 81 -77.6889 82 -78.2998 83 -78.2473 84 -78.3152 85 -77.4728 86 -78.1591 87 -78.3392 88 -77.9790 89 -77.9737 90 -78.1557 91 -78.2118 92 -78.2954 93 -78.1257 94 -78.1131 95 -78.4767 96 -78.2294 97 -78.2772 98 -78.2699 99 -77.8167 100 -78.1496 101 -77.7885 102 -78.0392 103 -77.8587 104 -78.5145 105 -78.7794 106 -78.1865 107 -78.8661 108 -78.5649 109 -78.8233 110 -78.6835 111 -78.7231 112 -78.7903 113 -78.3932 114 -78.1404 115 -78.7943 116 -78.7284 117 -79.1048 118 -79.1573 119 -78.5388 120 -78.6621 121 -78.8976 122 -78.6348 123 -78.1849 124 -78.5361 125 -78.1097 126 -78.2998 127 -78.1591 128 -78.1557 129 -78.1257 130 -78.2294 131 -78.1496 132 -77.8587 133 -78.7794 134 -78.1865 135 -78.8661 136 -78.7231 137 -78.7943 138 -79.1573 139 -78.6348 140 -78.5361 141 -42.5270 142 -42.0331 143 -41.8501 144 -42.1735 145 -41.8204 146 -42.1210 147 -41.5569 148 -41.6120 149 -42.3090 150 -42.4402 151 -41.9272 152 -41.8297 153 -41.7730 154 -42.2047 155 -41.7508 156 -41.2108 157 -42.5270 158 -42.0217 159 -42.3427 160 -42.0331 161 -42.0077 162 -42.3522 163 -41.5327 164 -42.1176 165 -42.8597 166 -42.1213 167 -42.0720 168 -41.8362 169 -41.6554 170 -42.3078 171 -41.8501 172 -42.5690 173 -42.1735 174 -42.2072 175 -41.3673 176 -43.0290 177 -41.6393 178 -40.8705 179 -41.8204 180 -42.1210 181 -41.5569 182 -41.8186 183 -41.6120 184 -42.3090 185 -42.4402 186 -42.2735 187 -41.9272 188 -41.8297 189 -41.7730 190 -42.2404 191 -42.2047 192 -41.7508 193 -41.2108 194 -41.6811 195 -42.0217 196 -42.3427 197 -42.5490 198 -42.0077 199 -42.3522 200 -42.8206 201 -41.5327 202 -42.1176 203 -42.8597 204 -42.1616 205 -42.1213 206 -42.0720 207 -41.8362 208 -41.9154 209 -41.6554 210 -42.1314 211 -42.3078 212 -42.1466 213 -42.5690 214 -42.2072 215 -41.3673 216 -43.0290 217 -41.6393 218 -40.8705 219 -41.8186 220 -42.2735 221 -42.2404 222 -41.6811 223 -42.5490 224 -42.8206 225 -42.1616 226 -41.9154 227 -42.1314 228 -42.1466 229 -39.1464 230 -38.5334 231 -38.7325 232 -38.6695 233 -38.8216 234 -39.1464 235 -38.9811 236 -38.5334 237 -38.7230 238 -38.7325 239 -38.6695 240 -38.8216 241 -38.8024 242 -38.9811 243 -38.7230 244 -38.8024 245 -96.5023 246 -96.3205 247 -96.9946 248 -96.6490 249 -96.7333 250 -96.5023 251 -97.3467 252 -96.3205 253 -97.1557 254 -96.9946 255 -96.6490 256 -96.7333 257 -96.2101 258 -97.3467 259 -97.1557 260 -96.2101 E-fermi : -3.4462 XC(G=0): -4.1925 alpha+bet : -3.4415 Fermi energy: -3.4461666418 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8526 2.00000 2 -31.8526 2.00000 3 -31.7018 2.00000 4 -31.7018 2.00000 5 -31.5507 2.00000 6 -31.5507 2.00000 7 -31.5305 2.00000 8 -31.5305 2.00000 9 -31.4605 2.00000 10 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18.78924 0.002758 -0.022058 0.040596 0.84621 7.88234 19.49774 0.020033 -0.011783 -0.028203 1.08879 1.41363 17.46409 0.038377 0.026280 0.009967 4.18635 22.44837 17.70617 0.037636 -0.038854 0.053763 -0.55321 24.40399 15.07048 -0.022304 0.015202 -0.000729 7.80531 1.10317 17.40284 -0.005536 0.000354 0.002557 5.58395 5.22544 17.64119 -0.006054 -0.004151 -0.003005 7.50142 13.22023 10.63253 0.018271 0.037579 0.005985 5.93225 13.00181 10.61896 0.004627 -0.004016 -0.007033 1.62377 11.59662 11.66844 0.008645 -0.007021 -0.002163 1.30243 11.72886 13.19812 -0.012742 -0.000658 0.006768 6.94857 7.12872 11.26244 -0.000103 0.005299 0.001981 0.80719 18.25272 14.05797 -0.011217 -0.007468 0.003510 7.17140 0.41043 20.52877 0.023461 -0.025732 -0.050193 7.67521 8.40608 11.85530 -0.016181 0.002544 -0.008552 0.07457 16.93801 13.58168 -0.016436 0.013410 0.037596 7.62734 1.92262 20.95533 -0.008060 -0.004854 -0.006786 2.66732 7.75350 16.69553 -0.016433 -0.012161 -0.042438 4.98162 17.65260 8.81078 -0.016734 -0.003957 0.005662 2.59050 5.38555 19.70838 0.005983 0.021341 0.009265 1.87451 8.36281 17.92869 0.031398 0.009327 -0.006927 6.38427 17.29630 8.26134 0.025388 -0.013194 0.002624 1.41657 5.24299 20.69603 0.021437 0.037699 -0.019952 8.55598 0.48728 10.63253 0.018271 0.037579 0.005985 7.54099 10.76481 13.35595 0.022269 -0.017060 0.018162 -1.02245 15.12777 11.25662 -0.009803 0.000119 0.000874 6.98681 0.26885 10.61896 0.004627 -0.004016 -0.007033 6.02786 10.91970 13.57809 -0.014405 -0.007094 0.011741 -0.17649 14.44068 12.43758 -0.016195 -0.007396 -0.001174 1.05619 8.53048 11.78475 -0.002350 -0.020173 0.006324 6.71646 17.02536 13.83104 -0.003567 -0.002805 0.005004 0.64523 1.08928 21.18184 -0.007892 0.029312 0.002751 1.13179 8.36650 13.34402 0.022446 -0.014763 0.008159 6.30457 16.95629 12.31276 0.007865 0.001113 0.011275 0.96268 2.51956 20.62210 -0.005567 -0.025139 0.014128 2.10672 8.22781 8.94075 -0.001162 -0.007937 0.009270 2.56682 7.17638 7.85506 0.005975 0.001790 0.006709 0.56921 24.32958 11.66844 0.008645 -0.007021 -0.002163 5.75258 14.28663 13.74290 0.004086 -0.011964 -0.002122 0.24787 24.46181 13.19812 -0.012742 -0.000658 0.006768 6.29568 12.81141 13.75064 0.005497 -0.000538 -0.023927 5.06873 19.36580 18.36193 0.022197 -0.008763 0.041075 -0.01091 21.40139 20.03177 -0.010408 -0.007410 0.008157 4.99376 20.97987 18.47370 0.007699 0.001948 -0.029821 0.33706 19.78972 19.89085 0.006798 0.025266 -0.025803 5.89401 19.86167 11.26244 -0.000103 0.005299 0.001981 1.86175 5.51976 14.05797 -0.011217 -0.007468 0.003510 6.11684 13.14338 20.52877 0.023461 -0.025732 -0.050193 0.65929 14.89510 17.73064 -0.014549 -0.004358 0.020482 6.62065 21.13903 11.85530 -0.016181 0.002544 -0.008552 1.12913 4.20505 13.58168 -0.016436 0.013410 0.037596 6.57278 14.65558 20.95533 -0.008060 -0.004854 -0.006786 -0.18442 14.31210 16.51204 -0.008029 -0.015476 0.009153 1.61276 20.48645 16.69553 -0.016433 -0.012161 -0.042438 6.03618 4.91965 8.81078 -0.016734 -0.003957 0.005662 1.53594 18.11851 19.70838 0.005983 0.021341 0.009265 4.33132 9.43657 17.44783 -0.042062 0.022941 0.027242 0.81995 21.09577 17.92869 0.031398 0.009327 -0.006927 7.43883 4.56334 8.26134 0.025388 -0.013194 0.002624 0.36201 17.97594 20.69603 0.021437 0.037699 -0.019952 5.09775 10.45023 18.37944 0.095930 -0.117936 0.016869 6.48643 23.49776 13.35595 0.022269 -0.017060 0.018162 0.03211 2.39481 11.25662 -0.009803 0.000119 0.000874 -0.39417 11.63853 15.48535 -0.007970 0.005864 -0.037797 4.97330 23.65266 13.57809 -0.014405 -0.007094 0.011741 0.87807 1.70772 12.43758 -0.016195 -0.007396 -0.001174 0.82361 12.58921 15.16989 -0.031865 0.000644 -0.030488 0.00163 21.26344 11.78475 -0.002350 -0.020173 0.006324 7.77102 4.29241 13.83104 -0.003567 -0.002805 0.005004 -0.40933 13.82223 21.18184 -0.007892 0.029312 0.002751 6.62727 14.60029 16.78689 0.014256 -0.006547 -0.006527 0.07723 21.09945 13.34402 0.022446 -0.014763 0.008159 7.35913 4.22333 12.31276 0.007865 0.001113 0.011275 -0.09188 15.25252 20.62210 -0.005567 -0.025139 0.014128 6.26525 13.08064 16.98308 0.000621 -0.009171 0.012229 1.05217 20.96076 8.94075 -0.001162 -0.007937 0.009270 5.05582 17.53623 16.91761 0.025363 0.030811 -0.009108 1.51226 19.90934 7.85506 0.005975 0.001790 0.006709 3.62088 18.06297 17.27849 -0.023889 0.010000 -0.000042 6.80714 1.55368 13.74290 0.004086 -0.011964 -0.002122 7.35024 0.07845 13.75064 0.005497 -0.000538 -0.023927 6.12329 6.63284 18.36193 0.022197 -0.008763 0.041075 1.04365 8.66844 20.03177 -0.010408 -0.007410 0.008157 6.04832 8.24691 18.47370 0.007699 0.001948 -0.029821 1.39162 7.05677 19.89085 0.006798 0.025266 -0.025803 1.71385 2.16214 17.73064 -0.014549 -0.004358 0.020482 0.87014 1.57915 16.51204 -0.008029 -0.015476 0.009153 3.27676 22.16953 17.44783 -0.042062 0.022941 0.027242 4.04319 23.18319 18.37944 0.095930 -0.117936 0.016869 -1.44873 24.37148 15.48535 -0.007970 0.005864 -0.037797 -0.23095 25.32216 15.16989 -0.031865 0.000644 -0.030488 7.68183 1.86733 16.78689 0.014256 -0.006547 -0.006527 7.31981 0.34769 16.98308 0.000621 -0.009171 0.012229 6.11038 4.80328 16.91761 0.025363 0.030811 -0.009108 4.67544 5.33001 17.27849 -0.023889 0.010000 -0.000042 8.83114 7.92800 9.19559 0.002307 -0.008891 0.003821 4.73243 9.94330 10.28917 -0.005698 -0.005393 0.015066 5.83120 6.64847 14.14749 0.009758 -0.005884 0.013837 1.88717 19.03559 11.16510 -0.004984 0.006515 -0.007798 5.83117 2.57297 18.89157 0.009750 0.044548 -0.024986 7.77658 20.66096 9.19559 0.002307 -0.008891 0.003821 -0.76692 17.40419 16.67445 -0.008248 0.009890 0.007552 3.67787 22.67625 10.28917 -0.005698 -0.005393 0.015066 2.81833 15.68555 15.37520 -0.012537 0.027056 0.002551 4.77664 19.38143 14.14749 0.009758 -0.005884 0.013837 2.94173 6.30264 11.16510 -0.004984 0.006515 -0.007798 4.77661 15.30592 18.89157 0.009750 0.044548 -0.024986 1.91624 12.67444 19.00696 -0.024433 0.007075 0.004332 0.28764 4.67124 16.67445 -0.008248 0.009890 0.007552 3.87289 2.95260 15.37520 -0.012537 0.027056 0.002551 0.86168 25.40739 19.00696 -0.024433 0.007075 0.004332 1.63098 9.74034 10.32772 0.000279 0.006593 0.004142 7.70805 10.31750 11.20761 0.013447 0.001877 0.014876 3.06575 6.01759 15.69624 -0.016704 0.004467 -0.010952 4.65243 19.66412 9.64141 0.005222 0.008760 -0.007418 2.89474 3.52829 18.41024 0.004535 0.023114 -0.014868 0.57643 22.47330 10.32772 0.000279 0.006593 0.004142 5.97257 16.18887 15.55878 -0.002570 0.013104 0.007899 6.65349 23.05045 11.20761 0.013447 0.001877 0.014876 -0.13948 14.97865 14.51755 -0.003612 0.002166 -0.014347 2.01120 18.75055 15.69624 -0.016704 0.004467 -0.010952 5.70699 6.93116 9.64141 0.005222 0.008760 -0.007418 1.84018 16.26125 18.41024 0.004535 0.023114 -0.014868 4.70146 11.87031 19.90525 0.006251 0.034925 -0.010088 7.02713 3.45591 15.55878 -0.002570 0.013104 0.007899 0.91508 2.24569 14.51755 -0.003612 0.002166 -0.014347 3.64690 24.60327 19.90525 0.006251 0.034925 -0.010088 ----------------------------------------------------------------------------------- total drift: -0.022191 0.047307 0.046188 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3145163100 eV energy without entropy= -1372.3145163099 energy(sigma->0) = -1372.31451631 d Force = 0.7800631E-02[ 0.433E-02, 0.113E-01] d Energy = 0.7920766E-02-0.120E-03 d Force =-0.2285437E+02[-0.228E+02,-0.229E+02] d Ewald =-0.2285438E+02 0.151E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007921 1 .order -0.007801 -0.011276 -0.004326 (g-gl).g = 0.327E-01 g.g = 0.307E-01 gl.gl = 0.573E-01 g(Force) = 0.307E-01 g(Stress)= 0.000E+00 ortho = 0.480E-02 gamma = 0.57020 trial = 0.33717 opt step = 0.51817 (harmonic = 0.54702) maximal distance =0.00516027 next E = -1372.315696 (d E = -0.00910) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6875991E-03 (-0.8355038E-01) number of electron 1120.0000002 magnetization augmentation part 70.0618697 magnetization free energy = -0.135158195172E+04 energy without entropy= -0.135158195172E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1924401E-02 (-0.2146839E-02) number of electron 1120.0000002 magnetization augmentation part 70.0624231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9431 0.9431 free energy = -0.135158387612E+04 energy without entropy= -0.135158387612E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1123406E-03 (-0.4793842E-04) number of electron 1120.0000002 magnetization augmentation part 70.0622384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 1.0547 1.6807 free energy = -0.135158376378E+04 energy without entropy= -0.135158376378E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4147513E-04 (-0.2877108E-04) number of electron 1120.0000002 magnetization augmentation part 70.0619764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3089 2.0579 0.9571 0.9116 free energy = -0.135158372230E+04 energy without entropy= -0.135158372230E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1576031E-05 (-0.4812408E-05) number of electron 1120.0000002 magnetization augmentation part 70.0619764 magnetization free energy = -0.135158372388E+04 energy without entropy= -0.135158372388E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3168 2 -42.7029 3 -43.3168 4 -42.7260 5 -42.8561 6 -42.8799 7 -42.6601 8 -42.7029 9 -42.6129 10 -42.7260 11 -42.8561 12 -42.9312 13 -42.8799 14 -42.6601 15 -42.6129 16 -42.9312 17 -98.0333 18 -98.7415 19 -98.6769 20 -98.1499 21 -98.0333 22 -98.4681 23 -98.7261 24 -98.7415 25 -98.6769 26 -98.1499 27 -98.6459 28 -98.4681 29 -98.7261 30 -98.5136 31 -98.6459 32 -98.5136 33 -77.6534 34 -77.8634 35 -77.8581 36 -77.1638 37 -78.7551 38 -77.6534 39 -78.0416 40 -78.4076 41 -78.2702 42 -78.4134 43 -77.6871 44 -78.2443 45 -78.3189 46 -77.4722 47 -78.3405 48 -77.9728 49 -77.9736 50 -77.8634 51 -78.2129 52 -78.2992 53 -77.8581 54 -78.1093 55 -78.4755 56 -78.2752 57 -78.2726 58 -77.8186 59 -77.1638 60 -77.7927 61 -78.0451 62 -78.5161 63 -78.5634 64 -78.8255 65 -78.6832 66 -78.7909 67 -78.3962 68 -78.1402 69 -78.7551 70 -78.7295 71 -79.1076 72 -78.5387 73 -78.6624 74 -78.8991 75 -78.1837 76 -78.0416 77 -78.4076 78 -78.1119 79 -78.2702 80 -78.4134 81 -77.6871 82 -78.2985 83 -78.2443 84 -78.3189 85 -77.4722 86 -78.1638 87 -78.3405 88 -77.9728 89 -77.9736 90 -78.1596 91 -78.2129 92 -78.2992 93 -78.1221 94 -78.1093 95 -78.4755 96 -78.2289 97 -78.2752 98 -78.2726 99 -77.8186 100 -78.1444 101 -77.7927 102 -78.0451 103 -77.8589 104 -78.5161 105 -78.7781 106 -78.1832 107 -78.8705 108 -78.5634 109 -78.8255 110 -78.6832 111 -78.7265 112 -78.7909 113 -78.3962 114 -78.1402 115 -78.7924 116 -78.7295 117 -79.1076 118 -79.1568 119 -78.5387 120 -78.6624 121 -78.8991 122 -78.6363 123 -78.1837 124 -78.5380 125 -78.1119 126 -78.2985 127 -78.1638 128 -78.1596 129 -78.1221 130 -78.2289 131 -78.1444 132 -77.8589 133 -78.7781 134 -78.1832 135 -78.8705 136 -78.7265 137 -78.7924 138 -79.1568 139 -78.6363 140 -78.5380 141 -42.5203 142 -42.0258 143 -41.8633 144 -42.1780 145 -41.8182 146 -42.1236 147 -41.5597 148 -41.6065 149 -42.3078 150 -42.4394 151 -41.9253 152 -41.8355 153 -41.7708 154 -42.2016 155 -41.7570 156 -41.2165 157 -42.5203 158 -42.0252 159 -42.3421 160 -42.0258 161 -42.0081 162 -42.3535 163 -41.5362 164 -42.1156 165 -42.8560 166 -42.1203 167 -42.0688 168 -41.8391 169 -41.6545 170 -42.3065 171 -41.8633 172 -42.5595 173 -42.1780 174 -42.2019 175 -41.3600 176 -43.0244 177 -41.6390 178 -40.8756 179 -41.8182 180 -42.1236 181 -41.5597 182 -41.8274 183 -41.6065 184 -42.3078 185 -42.4394 186 -42.2796 187 -41.9253 188 -41.8355 189 -41.7708 190 -42.2482 191 -42.2016 192 -41.7570 193 -41.2165 194 -41.6775 195 -42.0252 196 -42.3421 197 -42.5357 198 -42.0081 199 -42.3535 200 -42.8167 201 -41.5362 202 -42.1156 203 -42.8560 204 -42.1636 205 -42.1203 206 -42.0688 207 -41.8391 208 -41.9158 209 -41.6545 210 -42.1321 211 -42.3065 212 -42.1503 213 -42.5595 214 -42.2019 215 -41.3600 216 -43.0244 217 -41.6390 218 -40.8756 219 -41.8274 220 -42.2796 221 -42.2482 222 -41.6775 223 -42.5357 224 -42.8167 225 -42.1636 226 -41.9158 227 -42.1321 228 -42.1503 229 -39.1448 230 -38.5301 231 -38.7336 232 -38.6705 233 -38.8218 234 -39.1448 235 -38.9826 236 -38.5301 237 -38.7247 238 -38.7336 239 -38.6705 240 -38.8218 241 -38.8044 242 -38.9826 243 -38.7247 244 -38.8044 245 -96.4991 246 -96.3184 247 -96.9967 248 -96.6485 249 -96.7329 250 -96.4991 251 -97.3483 252 -96.3184 253 -97.1584 254 -96.9967 255 -96.6485 256 -96.7329 257 -96.2116 258 -97.3483 259 -97.1584 260 -96.2116 E-fermi : -3.4456 XC(G=0): -4.1939 alpha+bet : -3.4415 Fermi energy: -3.4455757897 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8511 2.00000 2 -31.8511 2.00000 3 -31.7033 2.00000 4 -31.7033 2.00000 5 -31.5510 2.00000 6 -31.5510 2.00000 7 -31.5324 2.00000 8 -31.5324 2.00000 9 -31.4620 2.00000 10 -31.4620 2.00000 11 -31.4590 2.00000 12 -31.4590 2.00000 13 -31.3884 2.00000 14 -31.3884 2.00000 15 -31.2506 2.00000 16 -31.2506 2.00000 17 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0.026836 0.009297 0.019874 4.18455 22.44529 17.70640 0.090834 -0.025174 0.057854 -0.55310 24.40372 15.06914 -0.072838 0.029382 0.024137 7.80550 1.10279 17.40330 -0.010030 0.000618 -0.004676 5.58407 5.22676 17.64099 0.004786 -0.003725 -0.000867 7.50281 13.22164 10.63270 -0.001360 0.042044 -0.000598 5.93289 13.00166 10.61910 0.018845 0.004647 -0.012214 1.62393 11.59674 11.66907 0.002961 -0.033351 -0.038487 1.30306 11.72917 13.19787 -0.021407 -0.008891 0.019935 6.94880 7.12933 11.26225 0.001215 0.002571 0.003425 0.80713 18.25207 14.05802 -0.010365 -0.002961 0.003621 7.17170 0.40952 20.52753 0.016703 -0.028262 -0.048284 7.67545 8.40654 11.85507 -0.015030 -0.007210 -0.005586 0.07464 16.93754 13.58195 -0.017684 0.023033 0.033427 7.62654 1.92211 20.95478 -0.010003 -0.005202 -0.005858 2.66643 7.75332 16.69560 -0.017461 -0.004789 -0.037262 4.98118 17.65253 8.81071 -0.022372 0.006380 0.009776 2.59133 5.38577 19.70905 0.003543 0.024919 0.014638 1.87506 8.36422 17.92964 0.039156 0.008894 -0.017441 6.38355 17.29639 8.26135 0.042570 -0.004276 -0.001172 1.41697 5.24331 20.69551 0.006282 0.024627 -0.011412 8.55736 0.48868 10.63270 -0.001360 0.042044 -0.000598 7.54156 10.76485 13.35776 0.021858 -0.019507 0.013049 -1.02296 15.12853 11.25716 -0.000397 -0.007386 0.003463 6.98745 0.26871 10.61910 0.018845 0.004647 -0.012214 6.02764 10.91914 13.57833 -0.010617 -0.008194 0.009818 -0.17706 14.44049 12.43822 -0.016411 -0.005543 -0.006308 1.05693 8.52936 11.78508 -0.000524 -0.009657 -0.002372 6.71616 17.02512 13.83115 -0.001081 0.001927 -0.002836 0.64537 1.08991 21.18215 0.000110 0.034575 -0.012823 1.13210 8.36595 13.34442 0.022634 -0.014469 0.004661 6.30482 16.95591 12.31249 0.013343 0.007378 0.018722 0.96354 2.51943 20.62176 -0.005033 -0.019289 0.012350 2.10650 8.22760 8.94105 -0.000229 -0.004238 0.010402 2.56674 7.17648 7.85515 0.005019 0.002267 0.007845 0.56937 24.32970 11.66907 0.002961 -0.033351 -0.038487 5.75313 14.28625 13.74314 0.001767 -0.040604 -0.019426 0.24850 24.46213 13.19787 -0.021407 -0.008891 0.019935 6.29554 12.81027 13.75123 -0.003847 0.008419 -0.032812 5.06871 19.36734 18.36163 0.031652 0.006366 0.052426 -0.01048 21.40147 20.03129 -0.017417 -0.035649 -0.009831 4.99469 20.98118 18.47462 -0.000310 0.014107 -0.034766 0.33755 19.78970 19.88976 0.009597 0.020879 -0.021167 5.89425 19.86229 11.26225 0.001215 0.002571 0.003425 1.86168 5.51911 14.05802 -0.010365 -0.002961 0.003621 6.11714 13.14247 20.52753 0.016703 -0.028262 -0.048284 0.65957 14.89483 17.73116 -0.003577 0.009632 0.022431 6.62090 21.13949 11.85507 -0.015030 -0.007210 -0.005586 1.12920 4.20458 13.58195 -0.017684 0.023033 0.033427 6.57199 14.65506 20.95478 -0.010003 -0.005202 -0.005858 -0.18384 14.31236 16.51252 -0.009188 -0.012323 -0.002118 1.61187 20.48628 16.69560 -0.017461 -0.004789 -0.037262 6.03573 4.91958 8.81071 -0.022372 0.006380 0.009776 1.53677 18.11873 19.70905 0.003543 0.024919 0.014638 4.33076 9.43101 17.44959 -0.079802 0.023953 0.023772 0.82050 21.09718 17.92964 0.039156 0.008894 -0.017441 7.43811 4.56343 8.26135 0.042570 -0.004276 -0.001172 0.36241 17.97626 20.69551 0.006282 0.024627 -0.011412 5.09865 10.44811 18.37940 0.079071 -0.124439 0.012154 6.48700 23.49781 13.35776 0.021858 -0.019507 0.013049 0.03160 2.39557 11.25716 -0.000397 -0.007386 0.003463 -0.39534 11.63864 15.48431 0.040673 0.002882 -0.060106 4.97308 23.65210 13.57833 -0.010617 -0.008194 0.009818 0.87750 1.70754 12.43822 -0.016411 -0.005543 -0.006308 0.82309 12.58939 15.16979 -0.032359 -0.012337 -0.033661 0.00237 21.26232 11.78508 -0.000524 -0.009657 -0.002372 7.77072 4.29217 13.83115 -0.001081 0.001927 -0.002836 -0.40919 13.82287 21.18215 0.000110 0.034575 -0.012823 6.62740 14.59935 16.78668 0.016105 -0.003484 -0.004465 0.07754 21.09890 13.34442 0.022634 -0.014469 0.004661 7.35938 4.22296 12.31249 0.013343 0.007378 0.018722 -0.09102 15.25238 20.62176 -0.005033 -0.019289 0.012350 6.26463 13.08060 16.98381 0.002575 -0.013112 0.014476 1.05194 20.96056 8.94105 -0.000229 -0.004238 0.010402 5.05613 17.53731 16.91759 0.021037 0.032587 -0.007088 1.51218 19.90944 7.85515 0.005019 0.002267 0.007845 3.62080 18.06338 17.27904 -0.029441 0.010216 -0.004144 6.80769 1.55330 13.74314 0.001767 -0.040604 -0.019426 7.35009 0.07731 13.75123 -0.003847 0.008419 -0.032812 6.12327 6.63438 18.36163 0.031652 0.006366 0.052426 1.04408 8.66851 20.03129 -0.017417 -0.035649 -0.009831 6.04924 8.24822 18.47462 -0.000310 0.014107 -0.034766 1.39211 7.05674 19.88976 0.009597 0.020879 -0.021167 1.71413 2.16187 17.73116 -0.003577 0.009632 0.022431 0.87071 1.57940 16.51252 -0.009188 -0.012323 -0.002118 3.27620 22.16396 17.44959 -0.079802 0.023953 0.023772 4.04409 23.18106 18.37940 0.079071 -0.124439 0.012154 -1.44990 24.37159 15.48431 0.040673 0.002882 -0.060106 -0.23147 25.32235 15.16979 -0.032359 -0.012337 -0.033661 7.68196 1.86640 16.78668 0.016105 -0.003484 -0.004465 7.31919 0.34764 16.98381 0.002575 -0.013112 0.014476 6.11069 4.80436 16.91759 0.021037 0.032587 -0.007088 4.67536 5.33043 17.27904 -0.029441 0.010216 -0.004144 8.83129 7.92807 9.19574 0.002217 -0.008785 0.003608 4.73221 9.94330 10.28945 -0.006982 -0.003709 0.011617 5.83094 6.64836 14.14761 0.011024 -0.004558 0.013659 1.88753 19.03542 11.16472 -0.005622 0.008227 -0.007825 5.83187 2.57372 18.89017 0.009581 0.044307 -0.022985 7.77673 20.66102 9.19574 0.002217 -0.008785 0.003608 -0.76704 17.40404 16.67430 -0.008302 0.010541 0.008478 3.67765 22.67626 10.28945 -0.006982 -0.003709 0.011617 2.81798 15.68687 15.37484 -0.012755 0.025052 0.002449 4.77638 19.38131 14.14761 0.011024 -0.004558 0.013659 2.94209 6.30246 11.16472 -0.005622 0.008227 -0.007825 4.77731 15.30668 18.89017 0.009581 0.044307 -0.022985 1.91682 12.67468 19.00742 -0.025142 0.006708 0.003314 0.28752 4.67109 16.67430 -0.008302 0.010541 0.008478 3.87254 2.95392 15.37484 -0.012755 0.025052 0.002449 0.86227 25.40763 19.00742 -0.025142 0.006708 0.003314 1.63074 9.74006 10.32799 0.000309 0.004805 0.003991 7.70740 10.31808 11.20809 0.014123 -0.000114 0.014954 3.06523 6.01792 15.69663 -0.017852 0.004785 -0.011212 4.65259 19.66418 9.64173 0.004673 0.009156 -0.007751 2.89533 3.52877 18.41095 0.004057 0.023167 -0.014999 0.57618 22.47301 10.32799 0.000309 0.004805 0.003991 5.97215 16.18893 15.55924 -0.002985 0.012153 0.006874 6.65284 23.05103 11.20809 0.014123 -0.000114 0.014954 -0.14010 14.97885 14.51803 -0.003122 0.002283 -0.015844 2.01068 18.75087 15.69663 -0.017852 0.004785 -0.011212 5.70715 6.93123 9.64173 0.004673 0.009156 -0.007751 1.84077 16.26173 18.41095 0.004057 0.023167 -0.014999 4.70293 11.86915 19.90198 0.006403 0.033806 -0.008629 7.02671 3.45598 15.55924 -0.002985 0.012153 0.006874 0.91445 2.24590 14.51803 -0.003122 0.002283 -0.015844 3.64837 24.60211 19.90198 0.006403 0.033806 -0.008629 ----------------------------------------------------------------------------------- total drift: -0.034206 0.049045 0.048626 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3158861787 eV energy without entropy= -1372.3158861787 energy(sigma->0) = -1372.31588618 d Force = 0.1357217E-02[ 0.392E-03, 0.232E-02] d Energy = 0.1369869E-02-0.127E-04 d Force =-0.1225716E+02[-0.123E+02,-0.123E+02] d Ewald =-0.1225717E+02 0.363E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7070523E-03 (-0.3299009E+00) number of electron 1120.0000004 magnetization augmentation part 70.0647297 magnetization free energy = -0.135158442936E+04 energy without entropy= -0.135158442936E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.7563579E-02 (-0.8229706E-02) number of electron 1120.0000004 magnetization augmentation part 70.0651785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 0.9044 free energy = -0.135159199294E+04 energy without entropy= -0.135159199294E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3206515E-03 (-0.1615911E-03) number of electron 1120.0000004 magnetization augmentation part 70.0645432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 1.0603 1.6763 free energy = -0.135159167228E+04 energy without entropy= -0.135159167228E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1137818E-03 (-0.1149885E-03) number of electron 1120.0000004 magnetization augmentation part 70.0641046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2676 1.9697 1.0186 0.8145 free energy = -0.135159155850E+04 energy without entropy= -0.135159155850E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3131558E-05 (-0.1914262E-04) number of electron 1120.0000004 magnetization augmentation part 70.0641682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3110 2.3309 0.8449 1.0341 1.0341 free energy = -0.135159156163E+04 energy without entropy= -0.135159156163E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3001245E-05 (-0.7179032E-05) number of electron 1120.0000004 magnetization augmentation part 70.0641682 magnetization free energy = -0.135159156464E+04 energy without entropy= -0.135159156464E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3142 2 -42.7034 3 -43.3142 4 -42.7284 5 -42.8507 6 -42.8778 7 -42.6601 8 -42.7034 9 -42.6147 10 -42.7284 11 -42.8507 12 -42.9352 13 -42.8778 14 -42.6601 15 -42.6147 16 -42.9352 17 -98.0325 18 -98.7419 19 -98.6768 20 -98.1473 21 -98.0325 22 -98.4686 23 -98.7272 24 -98.7419 25 -98.6768 26 -98.1473 27 -98.6438 28 -98.4686 29 -98.7272 30 -98.5134 31 -98.6438 32 -98.5134 33 -77.6439 34 -77.8625 35 -77.8506 36 -77.1790 37 -78.7495 38 -77.6439 39 -78.0467 40 -78.4090 41 -78.2647 42 -78.4078 43 -77.6762 44 -78.2504 45 -78.3263 46 -77.4729 47 -78.3353 48 -77.9739 49 -77.9731 50 -77.8625 51 -78.2138 52 -78.3029 53 -77.8506 54 -78.1136 55 -78.4735 56 -78.2807 57 -78.2705 58 -77.8209 59 -77.1790 60 -77.7855 61 -78.0456 62 -78.5173 63 -78.5602 64 -78.8275 65 -78.6801 66 -78.7955 67 -78.3975 68 -78.1379 69 -78.7495 70 -78.7329 71 -79.1056 72 -78.5391 73 -78.6633 74 -78.9039 75 -78.1843 76 -78.0467 77 -78.4090 78 -78.1076 79 -78.2647 80 -78.4078 81 -77.6762 82 -78.3000 83 -78.2504 84 -78.3263 85 -77.4729 86 -78.1569 87 -78.3353 88 -77.9739 89 -77.9731 90 -78.1505 91 -78.2138 92 -78.3029 93 -78.1254 94 -78.1136 95 -78.4735 96 -78.2281 97 -78.2807 98 -78.2705 99 -77.8209 100 -78.1501 101 -77.7855 102 -78.0456 103 -77.8597 104 -78.5173 105 -78.7786 106 -78.1775 107 -78.8752 108 -78.5602 109 -78.8275 110 -78.6801 111 -78.7311 112 -78.7955 113 -78.3975 114 -78.1379 115 -78.7968 116 -78.7329 117 -79.1056 118 -79.1616 119 -78.5391 120 -78.6633 121 -78.9039 122 -78.6408 123 -78.1843 124 -78.5358 125 -78.1076 126 -78.3000 127 -78.1569 128 -78.1505 129 -78.1254 130 -78.2281 131 -78.1501 132 -77.8597 133 -78.7786 134 -78.1775 135 -78.8752 136 -78.7311 137 -78.7968 138 -79.1616 139 -78.6408 140 -78.5358 141 -42.5130 142 -42.0151 143 -41.8694 144 -42.1729 145 -41.8129 146 -42.1264 147 -41.5598 148 -41.5992 149 -42.3097 150 -42.4380 151 -41.9207 152 -41.8401 153 -41.7710 154 -42.2041 155 -41.7582 156 -41.2227 157 -42.5130 158 -42.0257 159 -42.3369 160 -42.0151 161 -42.0118 162 -42.3563 163 -41.5405 164 -42.1118 165 -42.8522 166 -42.1193 167 -42.0734 168 -41.8459 169 -41.6538 170 -42.3089 171 -41.8694 172 -42.5640 173 -42.1729 174 -42.2023 175 -41.3590 176 -43.0243 177 -41.6208 178 -40.8838 179 -41.8129 180 -42.1264 181 -41.5598 182 -41.8460 183 -41.5992 184 -42.3097 185 -42.4380 186 -42.2857 187 -41.9207 188 -41.8401 189 -41.7710 190 -42.2356 191 -42.2041 192 -41.7582 193 -41.2227 194 -41.6953 195 -42.0257 196 -42.3369 197 -42.5430 198 -42.0118 199 -42.3563 200 -42.8196 201 -41.5405 202 -42.1118 203 -42.8522 204 -42.1693 205 -42.1193 206 -42.0734 207 -41.8459 208 -41.9183 209 -41.6538 210 -42.1308 211 -42.3089 212 -42.1469 213 -42.5640 214 -42.2023 215 -41.3590 216 -43.0243 217 -41.6208 218 -40.8838 219 -41.8460 220 -42.2857 221 -42.2356 222 -41.6953 223 -42.5430 224 -42.8196 225 -42.1693 226 -41.9183 227 -42.1308 228 -42.1469 229 -39.1441 230 -38.5293 231 -38.7364 232 -38.6691 233 -38.8199 234 -39.1441 235 -38.9841 236 -38.5293 237 -38.7264 238 -38.7364 239 -38.6691 240 -38.8199 241 -38.8061 242 -38.9841 243 -38.7264 244 -38.8061 245 -96.4988 246 -96.3155 247 -97.0003 248 -96.6480 249 -96.7297 250 -96.4988 251 -97.3495 252 -96.3155 253 -97.1609 254 -97.0003 255 -96.6480 256 -96.7297 257 -96.2106 258 -97.3495 259 -97.1609 260 -96.2106 E-fermi : -3.4442 XC(G=0): -4.1905 alpha+bet : -3.4415 Fermi energy: -3.4441667403 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8503 2.00000 2 -31.8503 2.00000 3 -31.7047 2.00000 4 -31.7047 2.00000 5 -31.5495 2.00000 6 -31.5495 2.00000 7 -31.5338 2.00000 8 -31.5338 2.00000 9 -31.4641 2.00000 10 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18.79333 -0.012478 -0.032304 0.018707 0.84896 7.88189 19.49361 0.023241 0.044166 -0.008091 1.09145 1.41465 17.46476 -0.012117 -0.032653 0.018639 4.18281 22.43905 17.70788 0.084724 -0.072796 -0.008909 -0.55421 24.40376 15.06705 -0.073695 0.034100 0.029479 7.80568 1.10209 17.40406 -0.012255 -0.001317 -0.012004 5.58437 5.22917 17.64061 -0.000323 -0.000285 -0.003709 7.50538 13.22503 10.63302 -0.018420 0.041435 -0.003337 5.93443 13.00148 10.61914 0.043582 0.019005 -0.020551 1.62428 11.59636 11.66954 0.003251 -0.042833 -0.058680 1.30387 11.72961 13.19778 -0.010019 0.003798 0.004251 6.94927 7.13053 11.26195 0.006824 -0.002969 0.010166 0.80682 18.25080 14.05818 -0.009384 0.004877 0.001537 7.17255 0.40730 20.52434 0.002849 -0.028525 -0.042628 7.67563 8.40727 11.85454 -0.010297 -0.016879 0.000680 0.07445 16.93708 13.58305 -0.022687 0.016863 0.028258 7.62488 1.92106 20.95365 -0.015643 -0.005634 -0.003511 2.66446 7.75292 16.69507 -0.020917 0.013147 -0.021947 4.97994 17.65251 8.81075 -0.023888 0.017284 0.012403 2.59293 5.38663 19.71056 0.011049 0.019482 0.008278 1.87680 8.36703 17.93109 0.034667 0.000394 -0.013479 6.38296 17.29648 8.26136 0.034665 -0.002177 0.001408 1.41783 5.24435 20.69433 -0.020090 0.001186 0.004091 8.55994 0.49207 10.63302 -0.018420 0.041435 -0.003337 7.54301 10.76458 13.36137 0.000176 -0.017074 0.020365 -1.02393 15.12983 11.25822 0.008033 -0.010078 0.006060 6.98898 0.26853 10.61914 0.043582 0.019005 -0.020551 6.02703 10.91794 13.57896 -0.010428 -0.011384 -0.000479 -0.17841 14.44004 12.43930 -0.014719 -0.001164 0.000776 1.05831 8.52709 11.78564 -0.000374 -0.000221 -0.006477 6.71559 17.02471 13.83130 0.002314 0.009788 -0.018812 0.64563 1.09173 21.18251 0.012778 0.036593 -0.036927 1.13308 8.36466 13.34524 0.021236 -0.013320 0.000939 6.30551 16.95533 12.31234 0.004053 0.001163 0.007984 0.96507 2.51882 20.62133 -0.003477 0.005048 0.005625 2.10607 8.22715 8.94181 -0.000342 -0.006900 0.009558 2.56668 7.17671 7.85546 0.009663 0.001454 0.001623 0.56972 24.32932 11.66954 0.003251 -0.042833 -0.058680 5.75421 14.28480 13.74323 0.003120 -0.031260 -0.013382 0.24931 24.46256 13.19778 -0.010019 0.003798 0.004251 6.29520 12.80828 13.75175 -0.003214 0.009704 -0.031522 5.06924 19.37034 18.36202 0.030625 0.000221 0.056344 -0.00999 21.40096 20.03022 -0.021555 -0.049339 -0.018075 4.99641 20.98388 18.47573 0.012254 -0.010374 -0.023700 0.33864 19.79002 19.88733 0.015668 0.013804 -0.012579 5.89471 19.86348 11.26195 0.006824 -0.002969 0.010166 1.86138 5.51784 14.05818 -0.009384 0.004877 0.001537 6.11799 13.14025 20.52434 0.002849 -0.028525 -0.042628 0.66004 14.89450 17.73254 0.024308 0.045510 0.026399 6.62108 21.14022 11.85454 -0.010297 -0.016879 0.000680 1.12901 4.20413 13.58305 -0.022687 0.016863 0.028258 6.57032 14.65401 20.95365 -0.015643 -0.005634 -0.003511 -0.18294 14.31261 16.51337 -0.004884 -0.006518 -0.006474 1.60990 20.48587 16.69507 -0.020917 0.013147 -0.021947 6.03450 4.91955 8.81075 -0.023888 0.017284 0.012403 1.53838 18.11959 19.71056 0.011049 0.019482 0.008278 4.32827 9.42101 17.45332 -0.044187 0.052875 0.045242 0.82224 21.09998 17.93109 0.034667 0.000394 -0.013479 7.43752 4.56352 8.26136 0.034665 -0.002177 0.001408 0.36327 17.97731 20.69433 -0.020090 0.001186 0.004091 5.10177 10.44188 18.37954 0.045304 -0.087980 0.045041 6.48845 23.49753 13.36137 0.000176 -0.017074 0.020365 0.03063 2.39687 11.25822 0.008033 -0.010078 0.006060 -0.39680 11.63889 15.48129 0.043469 -0.000900 -0.061548 4.97248 23.65090 13.57896 -0.010428 -0.011384 -0.000479 0.87615 1.70709 12.43930 -0.014719 -0.001164 0.000776 0.82154 12.58951 15.16900 -0.030963 -0.013919 -0.034772 0.00375 21.26005 11.78564 -0.000374 -0.000221 -0.006477 7.77015 4.29175 13.83130 0.002314 0.009788 -0.018812 -0.40893 13.82468 21.18251 0.012778 0.036593 -0.036927 6.62794 14.59754 16.78620 0.017330 0.003729 -0.004028 0.07852 21.09761 13.34524 0.021236 -0.013320 0.000939 7.36007 4.22238 12.31234 0.004053 0.001163 0.007984 -0.08949 15.25178 20.62133 -0.003477 0.005048 0.005625 6.26351 13.08028 16.98544 0.003930 -0.019382 0.016511 1.05151 20.96010 8.94181 -0.000342 -0.006900 0.009558 5.05711 17.53993 16.91742 0.010483 0.034374 -0.005558 1.51212 19.90967 7.85546 0.009663 0.001454 0.001623 3.62012 18.06435 17.28001 -0.013785 0.006453 -0.003942 6.80877 1.55185 13.74323 0.003120 -0.031260 -0.013382 7.34976 0.07533 13.75175 -0.003214 0.009704 -0.031522 6.12380 6.63738 18.36202 0.030625 0.000221 0.056344 1.04457 8.66801 20.03022 -0.021555 -0.049339 -0.018075 6.05096 8.25093 18.47573 0.012254 -0.010374 -0.023700 1.39320 7.05707 19.88733 0.015668 0.013804 -0.012579 1.71460 2.16154 17.73254 0.024308 0.045510 0.026399 0.87162 1.57966 16.51337 -0.004884 -0.006518 -0.006474 3.27371 22.15396 17.45332 -0.044187 0.052875 0.045242 4.04721 23.17484 18.37954 0.045304 -0.087980 0.045041 -1.45136 24.37185 15.48129 0.043469 -0.000900 -0.061548 -0.23302 25.32246 15.16900 -0.030963 -0.013919 -0.034772 7.68250 1.86458 16.78620 0.017330 0.003729 -0.004028 7.31807 0.34732 16.98544 0.003930 -0.019382 0.016511 6.11167 4.80698 16.91742 0.010483 0.034374 -0.005558 4.67467 5.33139 17.28001 -0.013785 0.006453 -0.003942 8.83161 7.92803 9.19610 0.001012 -0.007873 0.004282 4.73166 9.94325 10.29017 -0.006190 -0.005001 0.012345 5.83065 6.64806 14.14809 0.008478 -0.003953 0.009683 1.88810 19.03524 11.16388 -0.006423 0.009091 -0.005235 5.83335 2.57594 18.88713 0.006987 0.042518 -0.020541 7.77705 20.66098 9.19610 0.001012 -0.007873 0.004282 -0.76742 17.40395 16.67417 -0.008725 0.010332 0.010207 3.67711 22.67621 10.29017 -0.006190 -0.005001 0.012345 2.81711 15.68980 15.37421 -0.011872 0.021666 0.002788 4.77609 19.38101 14.14809 0.008478 -0.003953 0.009683 2.94266 6.30228 11.16388 -0.006423 0.009091 -0.005235 4.77879 15.30889 18.88713 0.006987 0.042518 -0.020541 1.91747 12.67525 19.00836 -0.022905 0.003887 0.000868 0.28713 4.67099 16.67417 -0.008725 0.010332 0.010207 3.87167 2.95684 15.37421 -0.011872 0.021666 0.002788 0.86291 25.40820 19.00836 -0.022905 0.003887 0.000868 1.63030 9.73960 10.32857 0.000012 0.003433 0.003440 7.70644 10.31916 11.20926 0.014528 -0.003343 0.015637 3.06394 6.01861 15.69715 -0.018215 0.005804 -0.013154 4.65298 19.66447 9.64219 0.003809 0.010312 -0.007207 2.89650 3.53008 18.41200 0.003492 0.022125 -0.016640 0.57574 22.47256 10.32857 0.000012 0.003433 0.003440 5.97131 16.18928 15.56023 -0.000709 0.012477 0.005385 6.65188 23.05212 11.20926 0.014528 -0.003343 0.015637 -0.14133 14.97927 14.51865 -0.003470 0.000607 -0.011960 2.00938 18.75157 15.69715 -0.018215 0.005804 -0.013154 5.70754 6.93152 9.64219 0.003809 0.010312 -0.007207 1.84194 16.26304 18.41200 0.003492 0.022125 -0.016640 4.70579 11.86759 19.89571 0.005758 0.033637 -0.006293 7.02587 3.45633 15.56023 -0.000709 0.012477 0.005385 0.91323 2.24632 14.51865 -0.003470 0.000607 -0.011960 3.65123 24.60054 19.89571 0.005758 0.033637 -0.006293 ----------------------------------------------------------------------------------- total drift: 0.004996 0.057347 0.041707 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3244241779 eV energy without entropy= -1372.3244241779 energy(sigma->0) = -1372.32442418 d Force = 0.8426587E-02[ 0.624E-02, 0.106E-01] d Energy = 0.8537999E-02-0.111E-03 d Force =-0.2441764E+02[-0.244E+02,-0.244E+02] d Ewald =-0.2441765E+02 0.776E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008538 1 .order -0.008427 -0.010616 -0.006237 (g-gl).g = 0.279E-01 g.g = 0.265E-01 gl.gl = 0.307E-01 g(Force) = 0.265E-01 g(Stress)= 0.000E+00 ortho = 0.217E-02 gamma = 0.90910 trial = 0.37337 opt step = 0.77699 (harmonic = 0.90523) maximal distance =0.00775875 next E = -1372.327936 (d E = -0.01205) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4521915E-02 (-0.3859118E+00) number of electron 1120.0000007 magnetization augmentation part 70.0669892 magnetization free energy = -0.135158703972E+04 energy without entropy= -0.135158703972E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.8846385E-02 (-0.9622233E-02) number of electron 1120.0000007 magnetization augmentation part 70.0675265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9076 0.9076 free energy = -0.135159588610E+04 energy without entropy= -0.135159588610E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3775104E-03 (-0.1892810E-03) number of electron 1120.0000007 magnetization augmentation part 70.0667906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 1.0581 1.6850 free energy = -0.135159550859E+04 energy without entropy= -0.135159550859E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1422651E-03 (-0.1315920E-03) number of electron 1120.0000007 magnetization augmentation part 70.0662781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 1.9922 1.0139 0.8205 free energy = -0.135159536633E+04 energy without entropy= -0.135159536633E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3606998E-05 (-0.2233731E-04) number of electron 1120.0000007 magnetization augmentation part 70.0663558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 2.3317 0.8452 1.0341 1.0341 free energy = -0.135159536994E+04 energy without entropy= -0.135159536994E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2318382E-05 (-0.8184234E-05) number of electron 1120.0000007 magnetization augmentation part 70.0663558 magnetization free energy = -0.135159537225E+04 energy without entropy= -0.135159537225E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3102 2 -42.7037 3 -43.3102 4 -42.7309 5 -42.8440 6 -42.8749 7 -42.6604 8 -42.7037 9 -42.6164 10 -42.7309 11 -42.8440 12 -42.9402 13 -42.8749 14 -42.6604 15 -42.6164 16 -42.9402 17 -98.0320 18 -98.7423 19 -98.6761 20 -98.1442 21 -98.0320 22 -98.4694 23 -98.7277 24 -98.7423 25 -98.6761 26 -98.1442 27 -98.6415 28 -98.4694 29 -98.7277 30 -98.5133 31 -98.6415 32 -98.5133 33 -77.6335 34 -77.8617 35 -77.8427 36 -77.1963 37 -78.7428 38 -77.6335 39 -78.0534 40 -78.4088 41 -78.2588 42 -78.4005 43 -77.6641 44 -78.2567 45 -78.3337 46 -77.4734 47 -78.3303 48 -77.9749 49 -77.9726 50 -77.8617 51 -78.2153 52 -78.3063 53 -77.8427 54 -78.1181 55 -78.4712 56 -78.2866 57 -78.2678 58 -77.8223 59 -77.1963 60 -77.7777 61 -78.0457 62 -78.5189 63 -78.5571 64 -78.8293 65 -78.6768 66 -78.7997 67 -78.3984 68 -78.1343 69 -78.7428 70 -78.7365 71 -79.1029 72 -78.5394 73 -78.6638 74 -78.9085 75 -78.1854 76 -78.0534 77 -78.4088 78 -78.1044 79 -78.2588 80 -78.4005 81 -77.6641 82 -78.3013 83 -78.2567 84 -78.3337 85 -77.4734 86 -78.1505 87 -78.3303 88 -77.9749 89 -77.9726 90 -78.1401 91 -78.2153 92 -78.3063 93 -78.1285 94 -78.1181 95 -78.4712 96 -78.2282 97 -78.2866 98 -78.2678 99 -77.8223 100 -78.1559 101 -77.7777 102 -78.0457 103 -77.8595 104 -78.5189 105 -78.7794 106 -78.1700 107 -78.8796 108 -78.5571 109 -78.8293 110 -78.6768 111 -78.7364 112 -78.7997 113 -78.3984 114 -78.1343 115 -78.8009 116 -78.7365 117 -79.1029 118 -79.1666 119 -78.5394 120 -78.6638 121 -78.9085 122 -78.6452 123 -78.1854 124 -78.5337 125 -78.1044 126 -78.3013 127 -78.1505 128 -78.1401 129 -78.1285 130 -78.2282 131 -78.1559 132 -77.8596 133 -78.7794 134 -78.1700 135 -78.8796 136 -78.7364 137 -78.8009 138 -79.1666 139 -78.6452 140 -78.5337 141 -42.5044 142 -42.0031 143 -41.8765 144 -42.1674 145 -41.8071 146 -42.1289 147 -41.5597 148 -41.5915 149 -42.3112 150 -42.4362 151 -41.9153 152 -41.8445 153 -41.7703 154 -42.2063 155 -41.7588 156 -41.2286 157 -42.5044 158 -42.0263 159 -42.3302 160 -42.0031 161 -42.0164 162 -42.3583 163 -41.5453 164 -42.1072 165 -42.8476 166 -42.1184 167 -42.0778 168 -41.8531 169 -41.6538 170 -42.3123 171 -41.8765 172 -42.5688 173 -42.1674 174 -42.2031 175 -41.3570 176 -43.0230 177 -41.6008 178 -40.8917 179 -41.8071 180 -42.1289 181 -41.5597 182 -41.8662 183 -41.5915 184 -42.3112 185 -42.4362 186 -42.2918 187 -41.9153 188 -41.8445 189 -41.7703 190 -42.2220 191 -42.2063 192 -41.7588 193 -41.2286 194 -41.7146 195 -42.0263 196 -42.3302 197 -42.5510 198 -42.0164 199 -42.3583 200 -42.8226 201 -41.5453 202 -42.1072 203 -42.8476 204 -42.1753 205 -42.1184 206 -42.0778 207 -41.8531 208 -41.9211 209 -41.6538 210 -42.1290 211 -42.3123 212 -42.1427 213 -42.5688 214 -42.2031 215 -41.3570 216 -43.0230 217 -41.6008 218 -40.8917 219 -41.8662 220 -42.2918 221 -42.2220 222 -41.7146 223 -42.5510 224 -42.8226 225 -42.1753 226 -41.9211 227 -42.1290 228 -42.1427 229 -39.1438 230 -38.5295 231 -38.7394 232 -38.6669 233 -38.8175 234 -39.1438 235 -38.9853 236 -38.5295 237 -38.7278 238 -38.7394 239 -38.6669 240 -38.8175 241 -38.8077 242 -38.9853 243 -38.7278 244 -38.8077 245 -96.4991 246 -96.3128 247 -97.0039 248 -96.6475 249 -96.7257 250 -96.4991 251 -97.3505 252 -96.3128 253 -97.1632 254 -97.0039 255 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-.790E+02 -.305E-11 -.128E-12 0.227E-11 -.182E+03 0.913E+02 0.791E+02 0.161E-01 -.107E-01 -.285E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.28744 15.11728 10.32020 0.020629 -0.031170 -0.020286 -0.39739 6.27721 12.67004 -0.000607 -0.002008 0.008396 2.34200 2.38433 10.32020 0.020629 -0.031170 -0.020286 1.57932 10.09737 15.99082 -0.012623 -0.004429 0.014792 5.81467 15.36975 9.79502 -0.002258 -0.016437 0.025347 8.52292 7.55524 18.82787 -0.005928 -0.006653 0.004075 3.72548 12.77184 12.82786 -0.004595 -0.008137 0.006807 -1.45195 19.01017 12.67004 -0.000607 -0.002008 0.008396 8.13122 13.93506 18.88579 0.007753 0.001295 0.009906 0.52476 22.83033 15.99082 -0.012623 -0.004429 0.014792 6.86923 2.63680 9.79502 -0.002258 -0.016437 0.025347 6.30067 10.23887 15.94490 -0.014170 -0.032061 0.025574 7.46836 20.28819 18.82787 -0.005928 -0.006653 0.004075 4.78004 0.03888 12.82786 -0.004595 -0.008137 0.006807 9.18578 1.20210 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11.73008 13.19768 0.002300 0.017455 -0.012452 6.94977 7.13182 11.26162 0.013266 -0.008883 0.017608 0.80650 18.24942 14.05836 -0.008199 0.013260 -0.000902 7.17348 0.40490 20.52089 -0.011678 -0.028839 -0.036764 7.67583 8.40806 11.85397 -0.005175 -0.027936 0.007491 0.07426 16.93658 13.58425 -0.027929 0.010627 0.022415 7.62307 1.91992 20.95242 -0.021718 -0.006442 -0.001337 2.66233 7.75248 16.69450 -0.024413 0.032499 -0.005125 4.97861 17.65248 8.81079 -0.025485 0.028929 0.015353 2.59467 5.38756 19.71220 0.019527 0.013537 0.001356 1.87869 8.37006 17.93267 0.029999 -0.009013 -0.009131 6.38232 17.29658 8.26137 0.026000 0.000070 0.004190 1.41876 5.24548 20.69305 -0.048905 -0.024650 0.021000 8.56272 0.49574 10.63335 -0.036752 0.040990 -0.006497 7.54458 10.76428 13.36528 -0.023274 -0.014345 0.028481 -1.02498 15.13123 11.25937 0.016792 -0.012452 0.008755 6.99064 0.26834 10.61918 0.070429 0.034416 -0.029445 6.02638 10.91665 13.57964 -0.009744 -0.014582 -0.011720 -0.17987 14.43956 12.44047 -0.012668 0.003469 0.007347 1.05980 8.52464 11.78626 0.000117 0.009662 -0.010890 6.71498 17.02426 13.83147 0.006206 0.018396 -0.036245 0.64591 1.09369 21.18289 0.026477 0.038619 -0.062899 1.13414 8.36326 13.34613 0.020096 -0.012029 -0.002668 6.30627 16.95471 12.31217 -0.006091 -0.005615 -0.003765 0.96672 2.51817 20.62086 -0.001886 0.031620 -0.001653 2.10560 8.22665 8.94264 -0.000311 -0.010031 0.008729 2.56662 7.17696 7.85580 0.014667 0.000573 -0.004909 0.57010 24.32890 11.67005 0.003618 -0.052856 -0.080259 5.75537 14.28323 13.74333 0.004617 -0.021264 -0.006893 0.25018 24.46304 13.19768 0.002300 0.017455 -0.012452 6.29484 12.80614 13.75231 -0.002588 0.011072 -0.030245 5.06981 19.37358 18.36245 0.029262 -0.006637 0.060670 -0.00946 21.40042 20.02907 -0.026185 -0.064530 -0.027381 4.99826 20.98681 18.47692 0.025283 -0.036719 -0.011905 0.33982 19.79038 19.88471 0.022468 0.005813 -0.002995 5.89521 19.86478 11.26162 0.013266 -0.008883 0.017608 1.86106 5.51647 14.05836 -0.008199 0.013260 -0.000902 6.11892 13.13786 20.52089 -0.011678 -0.028839 -0.036764 0.66054 14.89414 17.73402 0.054626 0.084631 0.030756 6.62127 21.14101 11.85397 -0.005175 -0.027936 0.007491 1.12881 4.20363 13.58425 -0.027929 0.010627 0.022415 6.56852 14.65288 20.95242 -0.021718 -0.006442 -0.001337 -0.18196 14.31289 16.51430 -0.000224 -0.000235 -0.011245 1.60777 20.48544 16.69450 -0.024413 0.032499 -0.005125 6.03317 4.91953 8.81079 -0.025485 0.028929 0.015353 1.54011 18.12052 19.71220 0.019527 0.013537 0.001356 4.32558 9.41020 17.45735 -0.005838 0.084345 0.068192 0.82413 21.10302 17.93267 0.029999 -0.009013 -0.009131 7.43688 4.56363 8.26137 0.026000 0.000070 0.004190 0.36421 17.97844 20.69305 -0.048905 -0.024650 0.021000 5.10514 10.43515 18.37969 0.008724 -0.048572 0.081168 6.49002 23.49724 13.36528 -0.023274 -0.014345 0.028481 0.02958 2.39828 11.25937 0.016792 -0.012452 0.008755 -0.39839 11.63917 15.47803 0.046303 -0.005199 -0.063058 4.97182 23.64960 13.57964 -0.009744 -0.014582 -0.011720 0.87469 1.70661 12.44047 -0.012668 0.003469 0.007347 0.81985 12.58964 15.16815 -0.029430 -0.015201 -0.035963 0.00524 21.25759 11.78626 0.000117 0.009662 -0.010890 7.76954 4.29131 13.83147 0.006206 0.018396 -0.036245 -0.40865 13.82665 21.18289 0.026477 0.038619 -0.062899 6.62853 14.59557 16.78568 0.018445 0.011845 -0.003606 0.07959 21.09622 13.34613 0.020096 -0.012029 -0.002668 7.36083 4.22176 12.31217 -0.006091 -0.005615 -0.003765 -0.08784 15.25112 20.62086 -0.001886 0.031620 -0.001653 6.26229 13.07993 16.98721 0.005657 -0.025973 0.018811 1.05104 20.95961 8.94264 -0.000311 -0.010031 0.008729 5.05816 17.54276 16.91723 -0.001104 0.035989 -0.003611 1.51206 19.90991 7.85580 0.014667 0.000573 -0.004909 3.61938 18.06539 17.28105 0.003389 0.002411 -0.003351 6.80993 1.55028 13.74333 0.004617 -0.021264 -0.006893 7.34940 0.07318 13.75231 -0.002588 0.011072 -0.030245 6.12437 6.64063 18.36245 0.029262 -0.006637 0.060670 1.04509 8.66747 20.02907 -0.026185 -0.064530 -0.027381 6.05282 8.25385 18.47692 0.025283 -0.036719 -0.011905 1.39438 7.05742 19.88471 0.022468 0.005813 -0.002995 1.71510 2.16118 17.73402 0.054626 0.084631 0.030756 0.87260 1.57994 16.51430 -0.000224 -0.000235 -0.011245 3.27103 22.14315 17.45735 -0.005838 0.084345 0.068192 4.05058 23.16811 18.37969 0.008724 -0.048572 0.081168 -1.45294 24.37213 15.47803 0.046303 -0.005199 -0.063058 -0.23470 25.32259 15.16815 -0.029430 -0.015201 -0.035963 7.68309 1.86262 16.78568 0.018445 0.011845 -0.003606 7.31685 0.34698 16.98721 0.005657 -0.025973 0.018811 6.11272 4.80980 16.91723 -0.001104 0.035989 -0.003611 4.67393 5.33243 17.28105 0.003389 0.002411 -0.003351 8.83196 7.92798 9.19648 -0.000466 -0.007365 0.004693 4.73108 9.94319 10.29096 -0.004656 -0.007181 0.012613 5.83033 6.64773 14.14860 0.006685 -0.003162 0.004578 1.88871 19.03504 11.16297 -0.006990 0.009785 -0.003714 5.83495 2.57833 18.88384 0.005958 0.041493 -0.017862 7.77740 20.66094 9.19648 -0.000466 -0.007365 0.004693 -0.76784 17.40385 16.67403 -0.008866 0.010263 0.012408 3.67652 22.67615 10.29096 -0.004656 -0.007181 0.012613 2.81617 15.69296 15.37352 -0.012654 0.019160 0.002574 4.77578 19.38069 14.14860 0.006685 -0.003162 0.004578 2.94327 6.30208 11.16297 -0.006990 0.009785 -0.003714 4.78039 15.31128 18.88384 0.005958 0.041493 -0.017862 1.91816 12.67587 19.00937 -0.020824 0.000999 -0.001420 0.28672 4.67089 16.67403 -0.008866 0.010263 0.012408 3.87073 2.96000 15.37352 -0.012654 0.019160 0.002574 0.86360 25.40882 19.00937 -0.020824 0.000999 -0.001420 1.62981 9.73911 10.32921 -0.000199 0.002593 0.001621 7.70540 10.32034 11.21052 0.016351 -0.007055 0.015741 3.06254 6.01936 15.69771 -0.019404 0.007076 -0.014018 4.65340 19.66479 9.64269 0.002972 0.011594 -0.007935 2.89778 3.53150 18.41314 0.004088 0.022782 -0.019281 0.57525 22.47207 10.32921 -0.000199 0.002593 0.001621 5.97040 16.18966 15.56131 0.001481 0.011866 0.003194 6.65084 23.05330 11.21052 0.016351 -0.007055 0.015741 -0.14266 14.97973 14.51932 -0.002403 -0.001724 -0.008413 2.00798 18.75232 15.69771 -0.019404 0.007076 -0.014018 5.70795 6.93183 9.64269 0.002972 0.011594 -0.007935 1.84322 16.26445 18.41314 0.004088 0.022782 -0.019281 4.70888 11.86590 19.88892 0.006305 0.034472 -0.000910 7.02496 3.45670 15.56131 0.001481 0.011866 0.003194 0.91190 2.24677 14.51932 -0.002403 -0.001724 -0.008413 3.65433 24.59885 19.88892 0.006305 0.034472 -0.000910 ----------------------------------------------------------------------------------- total drift: 0.019959 0.068153 0.034285 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3289609384 eV energy without entropy= -1372.3289609384 energy(sigma->0) = -1372.32896094 d Force = 0.4319106E-02[ 0.190E-02, 0.674E-02] d Energy = 0.4536760E-02-0.218E-03 d Force =-0.2634788E+02[-0.263E+02,-0.264E+02] d Ewald =-0.2634789E+02 0.122E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1150690E-02 (-0.3543973E+00) number of electron 1120.0000010 magnetization augmentation part 70.0685653 magnetization free energy = -0.135159652063E+04 energy without entropy= -0.135159652063E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7921696E-02 (-0.8783379E-02) number of electron 1120.0000010 magnetization augmentation part 70.0698015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8923 0.8923 free energy = -0.135160444232E+04 energy without entropy= -0.135160444232E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3801434E-03 (-0.1914435E-03) number of electron 1120.0000010 magnetization augmentation part 70.0683284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 1.0629 1.6063 free energy = -0.135160406218E+04 energy without entropy= -0.135160406218E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1552872E-03 (-0.1216500E-03) number of electron 1120.0000010 magnetization augmentation part 70.0672259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2851 2.0144 0.9204 0.9204 free energy = -0.135160390689E+04 energy without entropy= -0.135160390689E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.5019712E-05 (-0.2130646E-04) number of electron 1120.0000010 magnetization augmentation part 70.0674207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 2.3192 1.0332 1.0332 0.8468 free energy = -0.135160391191E+04 energy without entropy= -0.135160391191E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2940462E-05 (-0.7166526E-05) number of electron 1120.0000010 magnetization augmentation part 70.0674207 magnetization free energy = -0.135160391485E+04 energy without entropy= -0.135160391485E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3025 2 -42.7013 3 -43.3025 4 -42.7374 5 -42.8455 6 -42.8794 7 -42.6575 8 -42.7013 9 -42.6106 10 -42.7374 11 -42.8455 12 -42.9357 13 -42.8794 14 -42.6575 15 -42.6106 16 -42.9357 17 -98.0307 18 -98.7419 19 -98.6762 20 -98.1472 21 -98.0307 22 -98.4706 23 -98.7278 24 -98.7419 25 -98.6762 26 -98.1472 27 -98.6383 28 -98.4706 29 -98.7278 30 -98.5107 31 -98.6383 32 -98.5107 33 -77.6366 34 -77.8621 35 -77.8488 36 -77.1793 37 -78.7443 38 -77.6366 39 -78.0504 40 -78.4057 41 -78.2649 42 -78.4060 43 -77.6807 44 -78.2481 45 -78.3210 46 -77.4689 47 -78.3381 48 -77.9806 49 -77.9742 50 -77.8621 51 -78.2114 52 -78.3037 53 -77.8488 54 -78.1187 55 -78.4806 56 -78.2798 57 -78.2676 58 -77.8187 59 -77.1793 60 -77.7872 61 -78.0430 62 -78.5174 63 -78.5563 64 -78.8273 65 -78.6696 66 -78.8065 67 -78.3991 68 -78.1372 69 -78.7443 70 -78.7338 71 -79.1011 72 -78.5385 73 -78.6668 74 -78.9140 75 -78.1864 76 -78.0504 77 -78.4057 78 -78.1028 79 -78.2649 80 -78.4060 81 -77.6807 82 -78.2925 83 -78.2481 84 -78.3210 85 -77.4689 86 -78.1491 87 -78.3381 88 -77.9806 89 -77.9741 90 -78.1439 91 -78.2114 92 -78.3037 93 -78.1242 94 -78.1188 95 -78.4806 96 -78.2279 97 -78.2798 98 -78.2676 99 -77.8187 100 -78.1488 101 -77.7872 102 -78.0430 103 -77.8543 104 -78.5174 105 -78.7800 106 -78.1661 107 -78.8853 108 -78.5563 109 -78.8273 110 -78.6696 111 -78.7312 112 -78.8065 113 -78.3991 114 -78.1372 115 -78.8035 116 -78.7338 117 -79.1011 118 -79.1706 119 -78.5385 120 -78.6668 121 -78.9140 122 -78.6427 123 -78.1864 124 -78.5302 125 -78.1028 126 -78.2925 127 -78.1491 128 -78.1439 129 -78.1242 130 -78.2279 131 -78.1488 132 -77.8543 133 -78.7800 134 -78.1661 135 -78.8853 136 -78.7312 137 -78.8035 138 -79.1706 139 -78.6427 140 -78.5302 141 -42.5119 142 -42.0161 143 -41.8494 144 -42.1709 145 -41.8089 146 -42.1296 147 -41.5451 148 -41.5957 149 -42.3138 150 -42.4281 151 -41.9248 152 -41.8365 153 -41.7768 154 -42.2083 155 -41.7559 156 -41.2187 157 -42.5119 158 -42.0288 159 -42.3360 160 -42.0161 161 -42.0095 162 -42.3554 163 -41.5397 164 -42.1189 165 -42.8718 166 -42.1201 167 -42.0814 168 -41.8565 169 -41.6551 170 -42.3110 171 -41.8494 172 -42.5808 173 -42.1709 174 -42.2094 175 -41.3643 176 -43.0477 177 -41.5920 178 -40.8955 179 -41.8089 180 -42.1296 181 -41.5451 182 -41.8478 183 -41.5957 184 -42.3138 185 -42.4281 186 -42.2847 187 -41.9248 188 -41.8365 189 -41.7768 190 -42.2131 191 -42.2083 192 -41.7559 193 -41.2187 194 -41.7040 195 -42.0288 196 -42.3360 197 -42.5819 198 -42.0095 199 -42.3554 200 -42.8320 201 -41.5397 202 -42.1189 203 -42.8718 204 -42.1754 205 -42.1201 206 -42.0814 207 -41.8565 208 -41.9204 209 -41.6551 210 -42.1278 211 -42.3110 212 -42.1401 213 -42.5808 214 -42.2094 215 -41.3643 216 -43.0477 217 -41.5920 218 -40.8955 219 -41.8478 220 -42.2847 221 -42.2131 222 -41.7040 223 -42.5819 224 -42.8320 225 -42.1754 226 -41.9204 227 -42.1278 228 -42.1401 229 -39.1437 230 -38.5268 231 -38.7406 232 -38.6650 233 -38.8128 234 -39.1437 235 -38.9854 236 -38.5268 237 -38.7265 238 -38.7406 239 -38.6650 240 -38.8128 241 -38.8087 242 -38.9854 243 -38.7265 244 -38.8087 245 -96.5023 246 -96.3068 247 -97.0047 248 -96.6483 249 -96.7281 250 -96.5023 251 -97.3465 252 -96.3068 253 -97.1626 254 -97.0047 255 -96.6483 256 -96.7281 257 -96.2135 258 -97.3465 259 -97.1626 260 -96.2135 E-fermi : -3.3242 XC(G=0): -4.1894 alpha+bet : -3.4415 Fermi energy: -3.3241598598 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8499 2.00000 2 -31.8499 2.00000 3 -31.7062 2.00000 4 -31.7061 2.00000 5 -31.5442 2.00000 6 -31.5442 2.00000 7 -31.5348 2.00000 8 -31.5348 2.00000 9 -31.4669 2.00000 10 -31.4669 2.00000 11 -31.4624 2.00000 12 -31.4624 2.00000 13 -31.3833 2.00000 14 -31.3833 2.00000 15 -31.2474 2.00000 16 -31.2474 2.00000 17 -27.1480 2.00000 18 -27.1479 2.00000 19 -27.1472 2.00000 20 -27.1471 2.00000 21 -27.0152 2.00000 22 -27.0152 2.00000 23 -26.9957 2.00000 24 -26.9957 2.00000 25 -26.9353 2.00000 26 -26.9353 2.00000 27 -26.8192 2.00000 28 -26.8192 2.00000 29 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0.007413 -0.000371 7.51001 13.23249 10.63355 -0.019197 0.026015 0.006044 5.93859 13.00164 10.61877 0.047398 0.008082 -0.013545 1.62504 11.59479 11.66928 0.020413 0.005054 -0.005015 1.30553 11.73076 13.19740 -0.003997 0.011577 0.003448 6.95041 7.13281 11.26160 0.009776 -0.013720 0.013297 0.80609 18.24843 14.05850 -0.004274 0.018949 0.001400 7.17410 0.40238 20.51733 0.006648 -0.005874 -0.032735 7.67592 8.40832 11.85359 0.000391 -0.004561 0.008469 0.07366 16.93632 13.58562 -0.031384 -0.009311 0.022119 7.62118 1.91884 20.95134 -0.020623 -0.013093 -0.005578 2.66010 7.75259 16.69393 -0.015662 0.013202 -0.011270 4.97706 17.65290 8.81106 -0.003447 0.007342 0.003414 2.59648 5.38858 19.71364 0.033148 0.005434 -0.014228 1.88078 8.37255 17.93389 0.032327 -0.014001 -0.012863 6.38216 17.29667 8.26145 0.006626 -0.002805 0.007773 1.41883 5.24608 20.69226 -0.009554 0.014222 0.008877 8.56457 0.49954 10.63355 -0.019197 0.026015 0.006044 7.54558 10.76381 13.36910 -0.027132 -0.018006 0.020815 -1.02563 15.13226 11.26050 0.009501 0.000795 0.007967 6.99315 0.26869 10.61877 0.047398 0.008082 -0.013545 6.02567 10.91530 13.58005 0.004383 -0.014891 -0.010563 -0.18133 14.43920 12.44160 -0.011181 0.009265 0.000154 1.06110 8.52265 11.78662 -0.005662 -0.001446 0.006623 6.71454 17.02415 13.83106 -0.000042 0.003040 -0.002713 0.64655 1.09598 21.18226 -0.009355 -0.009291 0.000756 1.13537 8.36187 13.34685 0.021619 -0.007098 0.003055 6.30683 16.95409 12.31197 -0.003689 -0.003439 -0.000033 0.96812 2.51808 20.62044 0.004383 0.009752 -0.013860 2.10519 8.22607 8.94348 0.000400 -0.010662 0.007491 2.56679 7.17718 7.85602 0.009420 0.001619 0.001780 0.57048 24.32774 11.66928 0.020413 0.005054 -0.005015 5.75645 14.28155 13.74331 0.008198 0.013450 0.016334 0.25097 24.46371 13.19740 -0.003997 0.011577 0.003448 6.29448 12.80444 13.75234 0.012682 -0.002096 -0.015279 5.07075 19.37630 18.36373 0.013769 -0.031043 0.050467 -0.00940 21.39897 20.02765 -0.010400 0.002091 0.018145 5.00026 20.98879 18.47778 0.018559 -0.038949 -0.014172 0.34118 19.79077 19.88239 0.024651 0.008542 -0.001677 5.89585 19.86576 11.26160 0.009776 -0.013720 0.013297 1.86065 5.51548 14.05850 -0.004274 0.018949 0.001400 6.11954 13.13534 20.51733 0.006648 -0.005874 -0.032735 0.66181 14.89511 17.73578 0.023818 0.048048 0.014607 6.62136 21.14127 11.85359 0.000391 -0.004561 0.008469 1.12822 4.20336 13.58562 -0.031384 -0.009311 0.022119 6.56662 14.65179 20.95134 -0.020623 -0.013093 -0.005578 -0.18111 14.31313 16.51493 0.003970 -0.001378 0.000352 1.60555 20.48555 16.69393 -0.015662 0.013202 -0.011270 6.03162 4.91994 8.81106 -0.003447 0.007342 0.003414 1.54192 18.12153 19.71364 0.033148 0.005434 -0.014228 4.32316 9.40210 17.46188 0.017346 0.092001 0.069940 0.82622 21.10551 17.93389 0.032327 -0.014001 -0.012863 7.43672 4.56371 8.26145 0.006626 -0.002805 0.007773 0.36427 17.97904 20.69226 -0.009554 0.014222 0.008877 5.10820 10.42858 18.38106 0.004666 -0.076753 0.051496 6.49102 23.49676 13.36910 -0.027132 -0.018006 0.020815 0.02893 2.39930 11.26050 0.009501 0.000795 0.007967 -0.39905 11.63934 15.47424 -0.036424 -0.004494 -0.024680 4.97111 23.64826 13.58005 0.004383 -0.014891 -0.010563 0.87323 1.70624 12.44160 -0.011181 0.009265 0.000154 0.81795 12.58952 15.16687 -0.023303 0.010735 -0.031609 0.00654 21.25561 11.78662 -0.005662 -0.001446 0.006623 7.76910 4.29120 13.83106 -0.000042 0.003040 -0.002713 -0.40801 13.82894 21.18226 -0.009355 -0.009291 0.000756 6.62932 14.59405 16.78518 0.016426 0.015315 -0.006050 0.08081 21.09482 13.34685 0.021619 -0.007098 0.003055 7.36139 4.22113 12.31197 -0.003689 -0.003439 -0.000033 -0.08644 15.25104 20.62044 0.004383 0.009752 -0.013860 6.26133 13.07924 16.98903 0.005389 -0.029407 0.016576 1.05064 20.95903 8.94348 0.000400 -0.010662 0.007491 5.05906 17.54576 16.91702 -0.006834 0.032981 -0.008146 1.51223 19.91013 7.85602 0.009420 0.001619 0.001780 3.61879 18.06633 17.28191 0.013086 0.000577 -0.005623 6.81101 1.54860 13.74331 0.008198 0.013450 0.016334 7.34904 0.07149 13.75234 0.012682 -0.002096 -0.015279 6.12531 6.64334 18.36373 0.013769 -0.031043 0.050467 1.04515 8.66602 20.02765 -0.010400 0.002091 0.018145 6.05482 8.25583 18.47778 0.018559 -0.038949 -0.014172 1.39574 7.05781 19.88239 0.024651 0.008542 -0.001677 1.71637 2.16216 17.73578 0.023818 0.048048 0.014607 0.87344 1.58017 16.51493 0.003970 -0.001378 0.000352 3.26861 22.13506 17.46188 0.017346 0.092001 0.069940 4.05364 23.16154 18.38106 0.004666 -0.076753 0.051496 -1.45361 24.37229 15.47424 -0.036424 -0.004494 -0.024680 -0.23661 25.32247 15.16687 -0.023303 0.010735 -0.031609 7.68388 1.86109 16.78518 0.016426 0.015315 -0.006050 7.31589 0.34628 16.98903 0.005389 -0.029407 0.016576 6.11362 4.81280 16.91702 -0.006834 0.032981 -0.008146 4.67334 5.33337 17.28191 0.013086 0.000577 -0.005623 8.83225 7.92783 9.19688 -0.001732 -0.005779 0.005262 4.73050 9.94303 10.29183 -0.004175 -0.003669 0.009623 5.83016 6.64741 14.14911 0.006945 -0.001660 0.003633 1.88914 19.03502 11.16212 -0.008826 0.006412 -0.003221 5.83643 2.58104 18.88072 0.005033 0.042295 -0.018256 7.77769 20.66079 9.19688 -0.001732 -0.005779 0.005262 -0.76833 17.40391 16.67409 -0.009995 0.008691 0.011762 3.67594 22.67599 10.29183 -0.004175 -0.003669 0.009623 2.81516 15.69599 15.37297 -0.011437 0.014570 0.000455 4.77560 19.38036 14.14911 0.006945 -0.001660 0.003633 2.94370 6.30206 11.16212 -0.008826 0.006412 -0.003221 4.78187 15.31399 18.88072 0.005033 0.042295 -0.018256 1.91845 12.67642 19.01022 -0.020584 -0.000745 -0.004408 0.28623 4.67096 16.67409 -0.009995 0.008691 0.011762 3.86972 2.96303 15.37297 -0.011437 0.014570 0.000455 0.86389 25.40938 19.01022 -0.020584 -0.000745 -0.004408 1.62939 9.73873 10.32978 -0.001179 0.002832 0.005027 7.70475 10.32125 11.21185 0.018004 -0.007471 0.013162 3.06103 6.02012 15.69798 -0.019501 0.007692 -0.016234 4.65380 19.66523 9.64301 0.002589 0.011138 -0.009011 2.89894 3.53307 18.41384 -0.002503 0.018414 -0.020880 0.57483 22.47168 10.32978 -0.001179 0.002832 0.005027 5.96963 16.19016 15.56228 0.002593 0.011039 0.002565 6.65019 23.05421 11.21185 0.018004 -0.007471 0.013162 -0.14384 14.98010 14.51977 -0.001953 -0.003359 -0.005023 2.00647 18.75307 15.69798 -0.019501 0.007692 -0.016234 5.70836 6.93228 9.64301 0.002589 0.011138 -0.009011 1.84438 16.26603 18.41384 -0.002503 0.018414 -0.020880 4.71166 11.86496 19.88303 0.007533 0.028312 -0.000812 7.02419 3.45721 15.56228 0.002593 0.011039 0.002565 0.91072 2.24714 14.51977 -0.001953 -0.003359 -0.005023 3.65711 24.59791 19.88303 0.007533 0.028312 -0.000812 ----------------------------------------------------------------------------------- total drift: 0.030162 0.064925 0.039162 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3386000997 eV energy without entropy= -1372.3386000997 energy(sigma->0) = -1372.33860010 d Force = 0.9443269E-02[ 0.647E-02, 0.124E-01] d Energy = 0.9639161E-02-0.196E-03 d Force =-0.2380642E+02[-0.238E+02,-0.238E+02] d Ewald =-0.2380643E+02 0.157E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009639 1 .order -0.009443 -0.012416 -0.006470 (g-gl).g = 0.294E-01 g.g = 0.342E-01 gl.gl = 0.265E-01 g(Force) = 0.342E-01 g(Stress)= 0.000E+00 ortho = 0.470E-02 gamma = 1.11141 trial = 0.31488 opt step = 0.56752 (harmonic = 0.65753) maximal distance =0.00816536 next E = -1372.341297 (d E = -0.01234) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2259164E-02 (-0.2281815E+00) number of electron 1120.0000010 magnetization augmentation part 70.0692056 magnetization free energy = -0.135160165275E+04 energy without entropy= -0.135160165275E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5098021E-02 (-0.5659875E-02) number of electron 1120.0000010 magnetization augmentation part 70.0702203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8965 0.8965 free energy = -0.135160675077E+04 energy without entropy= -0.135160675077E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2476424E-03 (-0.1234505E-03) number of electron 1120.0000010 magnetization augmentation part 70.0690923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 1.0590 1.6187 free energy = -0.135160650313E+04 energy without entropy= -0.135160650313E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1017450E-03 (-0.7811431E-04) number of electron 1120.0000010 magnetization augmentation part 70.0682482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2875 2.0256 0.9185 0.9185 free energy = -0.135160640138E+04 energy without entropy= -0.135160640138E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3504698E-05 (-0.1374761E-04) number of electron 1120.0000010 magnetization augmentation part 70.0684078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3095 2.3223 1.0353 1.0353 0.8451 free energy = -0.135160640489E+04 energy without entropy= -0.135160640489E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2933753E-05 (-0.4630113E-05) number of electron 1120.0000010 magnetization augmentation part 70.0684078 magnetization free energy = -0.135160640782E+04 energy without entropy= -0.135160640782E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2960 2 -42.6993 3 -43.2960 4 -42.7425 5 -42.8472 6 -42.8836 7 -42.6548 8 -42.6993 9 -42.6057 10 -42.7425 11 -42.8472 12 -42.9317 13 -42.8836 14 -42.6548 15 -42.6057 16 -42.9317 17 -98.0291 18 -98.7415 19 -98.6762 20 -98.1499 21 -98.0291 22 -98.4712 23 -98.7278 24 -98.7415 25 -98.6762 26 -98.1499 27 -98.6356 28 -98.4712 29 -98.7278 30 -98.5083 31 -98.6356 32 -98.5083 33 -77.6391 34 -77.8624 35 -77.8533 36 -77.1646 37 -78.7458 38 -77.6391 39 -78.0478 40 -78.4034 41 -78.2701 42 -78.4107 43 -77.6947 44 -78.2411 45 -78.3109 46 -77.4656 47 -78.3443 48 -77.9850 49 -77.9760 50 -77.8624 51 -78.2081 52 -78.3017 53 -77.8533 54 -78.1191 55 -78.4879 56 -78.2741 57 -78.2672 58 -77.8161 59 -77.1646 60 -77.7949 61 -78.0407 62 -78.5159 63 -78.5558 64 -78.8254 65 -78.6638 66 -78.8122 67 -78.3999 68 -78.1404 69 -78.7458 70 -78.7311 71 -79.0995 72 -78.5376 73 -78.6691 74 -78.9189 75 -78.1870 76 -78.0478 77 -78.4034 78 -78.1012 79 -78.2701 80 -78.4107 81 -77.6947 82 -78.2852 83 -78.2411 84 -78.3109 85 -77.4656 86 -78.1480 87 -78.3443 88 -77.9850 89 -77.9760 90 -78.1469 91 -78.2081 92 -78.3017 93 -78.1202 94 -78.1191 95 -78.4879 96 -78.2273 97 -78.2741 98 -78.2672 99 -77.8161 100 -78.1429 101 -77.7949 102 -78.0407 103 -77.8498 104 -78.5159 105 -78.7802 106 -78.1633 107 -78.8910 108 -78.5558 109 -78.8254 110 -78.6638 111 -78.7266 112 -78.8122 113 -78.3999 114 -78.1404 115 -78.8053 116 -78.7311 117 -79.0995 118 -79.1736 119 -78.5376 120 -78.6691 121 -78.9189 122 -78.6401 123 -78.1870 124 -78.5274 125 -78.1012 126 -78.2852 127 -78.1480 128 -78.1469 129 -78.1202 130 -78.2273 131 -78.1429 132 -77.8498 133 -78.7802 134 -78.1633 135 -78.8910 136 -78.7266 137 -78.8053 138 -79.1736 139 -78.6401 140 -78.5274 141 -42.5182 142 -42.0270 143 -41.8274 144 -42.1736 145 -41.8104 146 -42.1299 147 -41.5333 148 -41.5993 149 -42.3154 150 -42.4216 151 -41.9328 152 -41.8305 153 -41.7834 154 -42.2102 155 -41.7541 156 -41.2118 157 -42.5182 158 -42.0302 159 -42.3407 160 -42.0270 161 -42.0033 162 -42.3527 163 -41.5349 164 -42.1284 165 -42.8920 166 -42.1215 167 -42.0843 168 -41.8598 169 -41.6560 170 -42.3098 171 -41.8274 172 -42.5901 173 -42.1736 174 -42.2142 175 -41.3703 176 -43.0689 177 -41.5850 178 -40.8998 179 -41.8104 180 -42.1299 181 -41.5333 182 -41.8326 183 -41.5993 184 -42.3154 185 -42.4216 186 -42.2785 187 -41.9328 188 -41.8305 189 -41.7834 190 -42.2059 191 -42.2102 192 -41.7541 193 -41.2118 194 -41.6951 195 -42.0302 196 -42.3407 197 -42.6067 198 -42.0033 199 -42.3527 200 -42.8391 201 -41.5349 202 -42.1284 203 -42.8920 204 -42.1747 205 -42.1215 206 -42.0843 207 -41.8598 208 -41.9190 209 -41.6560 210 -42.1266 211 -42.3098 212 -42.1379 213 -42.5901 214 -42.2142 215 -41.3703 216 -43.0689 217 -41.5850 218 -40.8998 219 -41.8326 220 -42.2785 221 -42.2059 222 -41.6951 223 -42.6067 224 -42.8391 225 -42.1747 226 -41.9190 227 -42.1266 228 -42.1379 229 -39.1436 230 -38.5242 231 -38.7413 232 -38.6635 233 -38.8090 234 -39.1436 235 -38.9855 236 -38.5242 237 -38.7250 238 -38.7413 239 -38.6635 240 -38.8090 241 -38.8096 242 -38.9855 243 -38.7250 244 -38.8096 245 -96.5046 246 -96.3019 247 -97.0054 248 -96.6490 249 -96.7302 250 -96.5046 251 -97.3429 252 -96.3019 253 -97.1617 254 -97.0054 255 -96.6490 256 -96.7302 257 -96.2169 258 -97.3429 259 -97.1617 260 -96.2169 E-fermi : -3.3230 XC(G=0): -4.1890 alpha+bet : -3.4415 Fermi energy: -3.3229632719 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8499 2.00000 2 -31.8499 2.00000 3 -31.7063 2.00000 4 -31.7063 2.00000 5 -31.5422 2.00000 6 -31.5422 2.00000 7 -31.5338 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7.75269 16.69347 -0.008922 -0.001924 -0.016220 4.97582 17.65323 8.81128 0.013943 -0.009527 -0.006122 2.59792 5.38939 19.71479 0.044197 -0.001127 -0.027010 1.88245 8.37456 17.93488 0.034615 -0.017764 -0.016461 6.38204 17.29674 8.26151 -0.008766 -0.005033 0.010581 1.41888 5.24657 20.69162 0.021671 0.045005 -0.000547 8.56606 0.50259 10.63371 -0.005939 0.014417 0.015723 7.54639 10.76342 13.37217 -0.030541 -0.020807 0.015384 -1.02616 15.13308 11.26141 0.003543 0.011413 0.007407 6.99516 0.26897 10.61844 0.028583 -0.013122 -0.000572 6.02510 10.91422 13.58038 0.015552 -0.015215 -0.009588 -0.18250 14.43890 12.44251 -0.009925 0.014003 -0.005927 1.06213 8.52106 11.78691 -0.010223 -0.010203 0.020565 6.71419 17.02407 13.83073 -0.005121 -0.009336 0.024427 0.64707 1.09782 21.18176 -0.038292 -0.047368 0.051767 1.13635 8.36075 13.34744 0.022839 -0.003188 0.007600 6.30728 16.95359 12.31180 -0.001688 -0.001744 0.003112 0.96924 2.51801 20.62009 0.009357 -0.008265 -0.023716 2.10487 8.22561 8.94416 0.000940 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4.92028 8.81128 0.013943 -0.009527 -0.006122 1.54337 18.12235 19.71479 0.044197 -0.001127 -0.027010 4.32122 9.39561 17.46551 0.036337 0.098548 0.071192 0.82790 21.10751 17.93488 0.034615 -0.017764 -0.016461 7.43659 4.56379 8.26151 -0.008766 -0.005033 0.010581 0.36432 17.97952 20.69162 0.021671 0.045005 -0.000547 5.11065 10.42331 18.38216 0.001292 -0.098853 0.027811 6.49183 23.49638 13.37217 -0.030541 -0.020807 0.015384 0.02840 2.40013 11.26141 0.003543 0.011413 0.007407 -0.39959 11.63947 15.47120 -0.103940 -0.003953 0.006357 4.97054 23.64717 13.58038 0.015552 -0.015215 -0.009588 0.87206 1.70595 12.44251 -0.009925 0.014003 -0.005927 0.81642 12.58942 15.16584 -0.018192 0.031999 -0.028299 0.00758 21.25402 11.78691 -0.010223 -0.010203 0.020565 7.76874 4.29111 13.83073 -0.005121 -0.009336 0.024427 -0.40749 13.83078 21.18176 -0.038292 -0.047368 0.051767 6.62995 14.59283 16.78477 0.014848 0.017944 -0.007960 0.08180 21.09371 13.34744 0.022839 -0.003188 0.007600 7.36184 4.22063 12.31180 -0.001688 -0.001744 0.003112 -0.08532 15.25097 20.62009 0.009357 -0.008265 -0.023716 6.26055 13.07868 16.99048 0.005083 -0.032293 0.014495 1.05031 20.95856 8.94416 0.000940 -0.010937 0.006560 5.05978 17.54816 16.91684 -0.011228 0.030418 -0.012057 1.51237 19.91031 7.85620 0.005144 0.002483 0.007288 3.61831 18.06708 17.28259 0.021007 -0.000828 -0.007520 6.81187 1.54725 13.74330 0.010993 0.041650 0.035086 7.34876 0.07013 13.75236 0.024787 -0.012425 -0.003308 6.12606 6.64552 18.36477 0.001652 -0.050140 0.042434 1.04520 8.66485 20.02651 0.002063 0.055996 0.055129 6.05642 8.25742 18.47847 0.013101 -0.041009 -0.015997 1.39683 7.05813 19.88053 0.026422 0.010910 -0.000927 1.71739 2.16294 17.73719 -0.000645 0.018882 0.001795 0.87412 1.58036 16.51544 0.007274 -0.002310 0.010004 3.26666 22.12856 17.46551 0.036337 0.098548 0.071192 4.05609 23.15626 18.38216 0.001292 -0.098853 0.027811 -1.45415 24.37242 15.47120 -0.103940 -0.003953 0.006357 -0.23814 25.32237 15.16584 -0.018192 0.031999 -0.028299 7.68451 1.85987 16.78477 0.014848 0.017944 -0.007960 7.31511 0.34573 16.99048 0.005083 -0.032293 0.014495 6.11434 4.81521 16.91684 -0.011228 0.030418 -0.012057 4.67287 5.33413 17.28259 0.021007 -0.000828 -0.007520 8.83249 7.92771 9.19720 -0.002311 -0.004547 0.005057 4.73003 9.94291 10.29253 -0.003184 -0.001414 0.006247 5.83003 6.64714 14.14952 0.007218 -0.000825 0.002926 1.88948 19.03500 11.16145 -0.009779 0.003889 -0.002496 5.83761 2.58321 18.87822 0.005546 0.041433 -0.018258 7.77793 20.66067 9.19720 -0.002311 -0.004547 0.005057 -0.76873 17.40397 16.67414 -0.010856 0.007573 0.011238 3.67547 22.67586 10.29253 -0.003184 -0.001414 0.006247 2.81435 15.69842 15.37253 -0.009352 0.009702 -0.000749 4.77547 19.38010 14.14952 0.007218 -0.000825 0.002926 2.94404 6.30204 11.16145 -0.009779 0.003889 -0.002496 4.78305 15.31616 18.87822 0.005546 0.041433 -0.018258 1.91868 12.67686 19.01091 -0.020449 -0.002311 -0.008177 0.28583 4.67101 16.67414 -0.010856 0.007573 0.011238 3.86891 2.96546 15.37253 -0.009352 0.009702 -0.000749 0.86412 25.40982 19.01091 -0.020449 -0.002311 -0.008177 1.62905 9.73842 10.33024 -0.001675 0.002612 0.008008 7.70422 10.32199 11.21292 0.018355 -0.007988 0.012299 3.05981 6.02073 15.69820 -0.020586 0.008752 -0.017907 4.65413 19.66559 9.64326 0.001632 0.009256 -0.010021 2.89988 3.53433 18.41440 -0.007575 0.015738 -0.021419 0.57449 22.47137 10.33024 -0.001675 0.002612 0.008008 5.96902 16.19057 15.56307 0.004146 0.011055 0.001371 6.64966 23.05494 11.21292 0.018355 -0.007988 0.012299 -0.14479 14.98039 14.52014 -0.000976 -0.005336 -0.002538 2.00526 18.75368 15.69820 -0.020586 0.008752 -0.017907 5.70869 6.93264 9.64326 0.001632 0.009256 -0.010021 1.84532 16.26729 18.41440 -0.007575 0.015738 -0.021419 4.71389 11.86420 19.87830 0.006254 0.023821 0.000249 7.02357 3.45761 15.56307 0.004146 0.011055 0.001371 0.90977 2.24744 14.52014 -0.000976 -0.005336 -0.002538 3.65934 24.59715 19.87830 0.006254 0.023821 0.000249 ----------------------------------------------------------------------------------- total drift: 0.035907 0.057102 0.043336 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3419591669 eV energy without entropy= -1372.3419591669 energy(sigma->0) = -1372.34195917 d Force = 0.3241386E-02[ 0.129E-02, 0.519E-02] d Energy = 0.3359067E-02-0.118E-03 d Force =-0.1907830E+02[-0.191E+02,-0.191E+02] d Ewald =-0.1907831E+02 0.882E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.5603690E-03 (-0.2506020E-01) number of electron 1120.0000009 magnetization augmentation part 70.0690467 magnetization free energy = -0.135160584452E+04 energy without entropy= -0.135160584452E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5631522E-03 (-0.6243318E-03) number of electron 1120.0000009 magnetization augmentation part 70.0693664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9057 0.9057 free energy = -0.135160640767E+04 energy without entropy= -0.135160640767E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2487432E-04 (-0.1325061E-04) number of electron 1120.0000009 magnetization augmentation part 70.0690467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 1.0521 1.6506 free energy = -0.135160638279E+04 energy without entropy= -0.135160638279E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7109076E-05 (-0.8117796E-05) number of electron 1120.0000009 magnetization augmentation part 70.0690467 magnetization free energy = -0.135160637569E+04 energy without entropy= -0.135160637569E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2940 2 -42.6987 3 -43.2940 4 -42.7442 5 -42.8476 6 -42.8851 7 -42.6539 8 -42.6987 9 -42.6041 10 -42.7442 11 -42.8476 12 -42.9304 13 -42.8851 14 -42.6539 15 -42.6041 16 -42.9304 17 -98.0285 18 -98.7414 19 -98.6762 20 -98.1508 21 -98.0285 22 -98.4715 23 -98.7278 24 -98.7414 25 -98.6762 26 -98.1508 27 -98.6348 28 -98.4715 29 -98.7278 30 -98.5074 31 -98.6348 32 -98.5074 33 -77.6402 34 -77.8634 35 -77.8533 36 -77.1596 37 -78.7461 38 -77.6402 39 -78.0484 40 -78.4019 41 -78.2725 42 -78.4117 43 -77.6994 44 -78.2382 45 -78.3081 46 -77.4648 47 -78.3468 48 -77.9864 49 -77.9774 50 -77.8634 51 -78.2071 52 -78.3019 53 -77.8533 54 -78.1183 55 -78.4894 56 -78.2718 57 -78.2667 58 -77.8147 59 -77.1596 60 -77.7967 61 -78.0402 62 -78.5151 63 -78.5558 64 -78.8250 65 -78.6622 66 -78.8136 67 -78.4001 68 -78.1411 69 -78.7461 70 -78.7300 71 -79.0997 72 -78.5369 73 -78.6701 74 -78.9204 75 -78.1871 76 -78.0484 77 -78.4019 78 -78.1022 79 -78.2725 80 -78.4117 81 -77.6994 82 -78.2826 83 -78.2382 84 -78.3081 85 -77.4648 86 -78.1491 87 -78.3468 88 -77.9864 89 -77.9774 90 -78.1471 91 -78.2071 92 -78.3019 93 -78.1177 94 -78.1183 95 -78.4894 96 -78.2287 97 -78.2718 98 -78.2667 99 -77.8147 100 -78.1410 101 -77.7967 102 -78.0402 103 -77.8467 104 -78.5151 105 -78.7807 106 -78.1614 107 -78.8933 108 -78.5558 109 -78.8250 110 -78.6621 111 -78.7255 112 -78.8136 113 -78.4001 114 -78.1411 115 -78.8050 116 -78.7300 117 -79.0997 118 -79.1749 119 -78.5369 120 -78.6701 121 -78.9204 122 -78.6389 123 -78.1871 124 -78.5269 125 -78.1022 126 -78.2826 127 -78.1491 128 -78.1471 129 -78.1177 130 -78.2287 131 -78.1410 132 -77.8467 133 -78.7807 134 -78.1614 135 -78.8933 136 -78.7255 137 -78.8050 138 -79.1749 139 -78.6389 140 -78.5269 141 -42.5204 142 -42.0304 143 -41.8199 144 -42.1744 145 -41.8109 146 -42.1300 147 -41.5295 148 -41.6006 149 -42.3161 150 -42.4195 151 -41.9355 152 -41.8285 153 -41.7858 154 -42.2108 155 -41.7534 156 -41.2094 157 -42.5204 158 -42.0304 159 -42.3424 160 -42.0304 161 -42.0013 162 -42.3519 163 -41.5331 164 -42.1316 165 -42.8989 166 -42.1219 167 -42.0851 168 -41.8608 169 -41.6562 170 -42.3093 171 -41.8199 172 -42.5931 173 -42.1744 174 -42.2159 175 -41.3721 176 -43.0762 177 -41.5829 178 -40.9015 179 -41.8109 180 -42.1300 181 -41.5295 182 -41.8277 183 -41.6006 184 -42.3161 185 -42.4195 186 -42.2764 187 -41.9355 188 -41.8285 189 -41.7858 190 -42.2038 191 -42.2108 192 -41.7534 193 -41.2094 194 -41.6916 195 -42.0304 196 -42.3424 197 -42.6152 198 -42.0013 199 -42.3519 200 -42.8413 201 -41.5331 202 -42.1316 203 -42.8989 204 -42.1743 205 -42.1219 206 -42.0852 207 -41.8608 208 -41.9186 209 -41.6562 210 -42.1262 211 -42.3093 212 -42.1371 213 -42.5931 214 -42.2159 215 -41.3721 216 -43.0762 217 -41.5829 218 -40.9015 219 -41.8277 220 -42.2764 221 -42.2038 222 -41.6916 223 -42.6152 224 -42.8413 225 -42.1743 226 -41.9186 227 -42.1262 228 -42.1371 229 -39.1436 230 -38.5233 231 -38.7415 232 -38.6630 233 -38.8078 234 -39.1436 235 -38.9856 236 -38.5233 237 -38.7244 238 -38.7415 239 -38.6630 240 -38.8078 241 -38.8100 242 -38.9856 243 -38.7244 244 -38.8100 245 -96.5053 246 -96.3003 247 -97.0057 248 -96.6492 249 -96.7308 250 -96.5053 251 -97.3417 252 -96.3003 253 -97.1614 254 -97.0057 255 -96.6492 256 -96.7308 257 -96.2180 258 -97.3417 259 -97.1614 260 -96.2180 E-fermi : -3.3227 XC(G=0): -4.1888 alpha+bet : -3.4415 Fermi energy: -3.3227372823 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8499 2.00000 2 -31.8499 2.00000 3 -31.7063 2.00000 4 -31.7063 2.00000 5 -31.5419 2.00000 6 -31.5419 2.00000 7 -31.5333 2.00000 8 -31.5333 2.00000 9 -31.4675 2.00000 10 -31.4675 2.00000 11 -31.4605 2.00000 12 -31.4605 2.00000 13 -31.3814 2.00000 14 -31.3814 2.00000 15 -31.2439 2.00000 16 -31.2439 2.00000 17 -27.1489 2.00000 18 -27.1488 2.00000 19 -27.1474 2.00000 20 -27.1474 2.00000 21 -27.0119 2.00000 22 -27.0119 2.00000 23 -26.9930 2.00000 24 -26.9930 2.00000 25 -26.9305 2.00000 26 -26.9305 2.00000 27 -26.8184 2.00000 28 -26.8184 2.00000 29 -26.5001 2.00000 30 -26.5001 2.00000 31 -26.3705 2.00000 32 -26.3705 2.00000 33 -23.8696 2.00000 34 -23.8696 2.00000 35 -23.7261 2.00000 36 -23.7261 2.00000 37 -23.6462 2.00000 38 -23.6462 2.00000 39 -23.6257 2.00000 40 -23.6257 2.00000 41 -23.6000 2.00000 42 -23.5996 2.00000 43 -23.4911 2.00000 44 -23.4909 2.00000 45 -23.4310 2.00000 46 -23.4297 2.00000 47 -23.4079 2.00000 48 -23.4057 2.00000 49 -23.3880 2.00000 50 -23.3870 2.00000 51 -23.3654 2.00000 52 -23.3646 2.00000 53 -23.3093 2.00000 54 -23.3072 2.00000 55 -23.2946 2.00000 56 -23.2923 2.00000 57 -23.2643 2.00000 58 -23.2641 2.00000 59 -23.2274 2.00000 60 -23.2272 2.00000 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4.97541 17.65335 8.81135 0.019608 -0.015060 -0.009210 2.59840 5.38966 19.71517 0.047723 -0.003386 -0.031353 1.88301 8.37522 17.93520 0.035212 -0.019108 -0.017639 6.38199 17.29676 8.26152 -0.013806 -0.005755 0.011530 1.41890 5.24673 20.69141 0.031529 0.054914 -0.003479 8.56655 0.50360 10.63376 -0.001690 0.010465 0.019020 7.54666 10.76330 13.37318 -0.031601 -0.021680 0.013453 -1.02633 15.13336 11.26171 0.001568 0.014638 0.007157 6.99583 0.26907 10.61834 0.022445 -0.020139 0.003703 6.02491 10.91386 13.58048 0.019269 -0.015225 -0.009323 -0.18289 14.43881 12.44281 -0.009563 0.015504 -0.008311 1.06248 8.52054 11.78701 -0.011771 -0.012902 0.025059 6.71407 17.02404 13.83063 -0.006896 -0.013412 0.033439 0.64724 1.09843 21.18160 -0.048018 -0.060013 0.068911 1.13668 8.36038 13.34763 0.023075 -0.001619 0.009057 6.30743 16.95342 12.31175 -0.001101 -0.001084 0.004120 0.96961 2.51799 20.61998 0.010958 -0.013994 -0.026967 2.10476 8.22545 8.94438 0.000999 -0.010961 0.006213 2.56697 7.17742 7.85625 0.003677 0.002797 0.009049 0.57090 24.32651 11.66845 0.038119 0.065293 0.073154 5.75760 14.27976 13.74329 0.011859 0.050893 0.041230 0.25181 24.46443 13.19710 -0.010666 0.005435 0.020404 6.29411 12.80264 13.75237 0.028741 -0.015857 0.000614 5.07175 19.37919 18.36511 -0.002372 -0.056430 0.039626 -0.00934 21.39742 20.02613 0.005997 0.073691 0.067488 5.00239 20.99090 18.47869 0.011286 -0.041687 -0.016748 0.34263 19.79119 19.87992 0.026850 0.011594 -0.000620 5.89653 19.86682 11.26159 0.005970 -0.018929 0.009026 1.86022 5.51442 14.05865 -0.000211 0.025041 0.003611 6.12021 13.13265 20.51354 0.026064 0.018925 -0.028402 0.66316 14.89615 17.73766 -0.008733 0.009323 -0.002438 6.62146 21.14155 11.85318 0.006166 0.020723 0.009426 1.12758 4.20307 13.58709 -0.035159 -0.030439 0.021897 6.56460 14.65063 20.95019 -0.019610 -0.020534 -0.010209 -0.18021 14.31338 16.51560 0.008273 -0.002637 0.013296 1.60317 20.48567 16.69331 -0.006778 -0.007243 -0.017966 6.02997 4.92039 8.81135 0.019608 -0.015060 -0.009210 1.54384 18.12261 19.71517 0.047723 -0.003386 -0.031353 4.32058 9.39346 17.46672 0.042512 0.100872 0.071579 0.82845 21.10817 17.93520 0.035212 -0.019108 -0.017639 7.43655 4.56381 8.26152 -0.013806 -0.005755 0.011530 0.36434 17.97968 20.69141 0.031529 0.054914 -0.003479 5.11146 10.42156 18.38252 0.000122 -0.106168 0.019876 6.49210 23.49625 13.37318 -0.031601 -0.021680 0.013453 0.02823 2.40040 11.26171 0.001568 0.014638 0.007157 -0.39977 11.63951 15.47019 -0.126708 -0.003764 0.016998 4.97035 23.64682 13.58048 0.019269 -0.015225 -0.009323 0.87167 1.70585 12.44281 -0.009563 0.015504 -0.008311 0.81591 12.58939 15.16550 -0.016590 0.038879 -0.027002 0.00792 21.25349 11.78701 -0.011771 -0.012902 0.025059 7.76863 4.29108 13.83063 -0.006896 -0.013412 0.033439 -0.40732 13.83138 21.18160 -0.048018 -0.060013 0.068911 6.63016 14.59242 16.78464 0.014289 0.018779 -0.008582 0.08212 21.09334 13.34763 0.023075 -0.001619 0.009057 7.36198 4.22047 12.31175 -0.001101 -0.001084 0.004120 -0.08494 15.25094 20.61998 0.010958 -0.013994 -0.026967 6.26029 13.07850 16.99097 0.005025 -0.033061 0.013972 1.05020 20.95841 8.94438 0.000999 -0.010961 0.006213 5.06002 17.54896 16.91678 -0.012965 0.029541 -0.013026 1.51241 19.91037 7.85625 0.003677 0.002797 0.009049 3.61816 18.06733 17.28282 0.023649 -0.001385 -0.008136 6.81216 1.54680 13.74329 0.011859 0.050893 0.041230 7.34866 0.06968 13.75237 0.028741 -0.015857 0.000614 6.12631 6.64624 18.36511 -0.002372 -0.056430 0.039626 1.04522 8.66447 20.02613 0.005997 0.073691 0.067488 6.05695 8.25795 18.47869 0.011286 -0.041687 -0.016748 1.39719 7.05824 19.87992 0.026850 0.011594 -0.000620 1.71772 2.16320 17.73766 -0.008733 0.009323 -0.002438 0.87435 1.58042 16.51560 0.008273 -0.002637 0.013296 3.26602 22.12641 17.46672 0.042512 0.100872 0.071579 4.05690 23.15452 18.38252 0.000122 -0.106168 0.019876 -1.45433 24.37246 15.47019 -0.126708 -0.003764 0.016998 -0.23865 25.32234 15.16550 -0.016590 0.038879 -0.027002 7.68472 1.85947 16.78464 0.014289 0.018779 -0.008582 7.31485 0.34554 16.99097 0.005025 -0.033061 0.013972 6.11458 4.81601 16.91678 -0.012965 0.029541 -0.013026 4.67272 5.33438 17.28282 0.023649 -0.001385 -0.008136 8.83257 7.92767 9.19731 -0.002615 -0.004074 0.005009 4.72987 9.94286 10.29276 -0.003110 -0.000535 0.005376 5.82998 6.64706 14.14966 0.007136 -0.000646 0.002793 1.88959 19.03499 11.16122 -0.010243 0.003081 -0.002158 5.83801 2.58392 18.87739 0.005441 0.042115 -0.018131 7.77801 20.66063 9.19731 -0.002615 -0.004074 0.005009 -0.76886 17.40399 16.67416 -0.011177 0.007127 0.011261 3.67532 22.67582 10.29276 -0.003110 -0.000535 0.005376 2.81408 15.69922 15.37238 -0.009302 0.008192 -0.001904 4.77542 19.38001 14.14966 0.007136 -0.000646 0.002793 2.94415 6.30204 11.16122 -0.010243 0.003081 -0.002158 4.78345 15.31688 18.87739 0.005441 0.042115 -0.018131 1.91875 12.67701 19.01113 -0.020224 -0.002908 -0.008773 0.28570 4.67103 16.67416 -0.011177 0.007127 0.011261 3.86864 2.96627 15.37238 -0.009302 0.008192 -0.001904 0.86419 25.40996 19.01113 -0.020224 -0.002908 -0.008773 1.62894 9.73832 10.33039 -0.001725 0.002839 0.008664 7.70405 10.32223 11.21328 0.018691 -0.008218 0.010924 3.05941 6.02093 15.69827 -0.020711 0.008748 -0.017410 4.65424 19.66571 9.64334 0.001056 0.008508 -0.010565 2.90019 3.53475 18.41458 -0.009446 0.014620 -0.021616 0.57438 22.47127 10.33039 -0.001725 0.002839 0.008664 5.96881 16.19070 15.56333 0.004947 0.010703 0.000382 6.64949 23.05518 11.21328 0.018691 -0.008218 0.010924 -0.14511 14.98049 14.52026 -0.000704 -0.006073 -0.002009 2.00485 18.75388 15.69827 -0.020711 0.008748 -0.017410 5.70880 6.93276 9.64334 0.001056 0.008508 -0.010565 1.84563 16.26771 18.41458 -0.009446 0.014620 -0.021616 4.71463 11.86395 19.87673 0.005956 0.023671 0.001710 7.02337 3.45775 15.56333 0.004947 0.010703 0.000382 0.90945 2.24753 14.52026 -0.000704 -0.006073 -0.002009 3.66007 24.59690 19.87673 0.005956 0.023671 0.001710 ----------------------------------------------------------------------------------- total drift: 0.056212 0.052495 0.038039 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3422112509 eV energy without entropy= -1372.3422112509 energy(sigma->0) = -1372.34221125 d Force = 0.1805557E-03[-0.665E-04, 0.428E-03] d Energy = 0.2520840E-03-0.715E-04 d Force =-0.6312837E+01[-0.631E+01,-0.631E+01] d Ewald =-0.6312838E+01 0.134E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1374419E-02 (-0.3314816E+00) number of electron 1120.0000006 magnetization augmentation part 70.0678679 magnetization free energy = -0.135160500838E+04 energy without entropy= -0.135160500838E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.7253826E-02 (-0.8040092E-02) number of electron 1120.0000006 magnetization augmentation part 70.0696178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8331 0.8331 free energy = -0.135161226220E+04 energy without entropy= -0.135161226220E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3015862E-03 (-0.1648261E-03) number of electron 1120.0000006 magnetization augmentation part 70.0684362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2996 1.0815 1.5176 free energy = -0.135161196062E+04 energy without entropy= -0.135161196062E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1388653E-03 (-0.1242084E-03) number of electron 1120.0000006 magnetization augmentation part 70.0670665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 1.9720 0.9469 0.8664 free energy = -0.135161182175E+04 energy without entropy= -0.135161182175E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4602509E-05 (-0.2130359E-04) number of electron 1120.0000006 magnetization augmentation part 70.0672791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 2.3969 1.0225 1.0225 0.8396 free energy = -0.135161182635E+04 energy without entropy= -0.135161182635E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2175933E-05 (-0.8119327E-05) number of electron 1120.0000006 magnetization augmentation part 70.0672791 magnetization free energy = -0.135161182853E+04 energy without entropy= -0.135161182853E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2901 2 -42.6976 3 -43.2901 4 -42.7467 5 -42.8421 6 -42.8846 7 -42.6509 8 -42.6976 9 -42.6021 10 -42.7467 11 -42.8421 12 -42.9307 13 -42.8846 14 -42.6509 15 -42.6021 16 -42.9307 17 -98.0263 18 -98.7421 19 -98.6741 20 -98.1534 21 -98.0263 22 -98.4719 23 -98.7271 24 -98.7421 25 -98.6741 26 -98.1534 27 -98.6344 28 -98.4719 29 -98.7271 30 -98.5062 31 -98.6344 32 -98.5062 33 -77.6319 34 -77.8530 35 -77.8587 36 -77.1631 37 -78.7464 38 -77.6319 39 -78.0475 40 -78.4004 41 -78.2682 42 -78.4134 43 -77.6958 44 -78.2426 45 -78.3058 46 -77.4727 47 -78.3459 48 -77.9767 49 -77.9767 50 -77.8530 51 -78.2081 52 -78.2980 53 -77.8587 54 -78.1183 55 -78.4889 56 -78.2753 57 -78.2676 58 -77.8187 59 -77.1631 60 -77.7970 61 -78.0443 62 -78.5143 63 -78.5545 64 -78.8231 65 -78.6602 66 -78.8175 67 -78.3951 68 -78.1426 69 -78.7464 70 -78.7316 71 -79.0993 72 -78.5360 73 -78.6714 74 -78.9246 75 -78.1860 76 -78.0475 77 -78.4004 78 -78.0984 79 -78.2682 80 -78.4134 81 -77.6958 82 -78.2830 83 -78.2426 84 -78.3058 85 -77.4727 86 -78.1484 87 -78.3459 88 -77.9767 89 -77.9767 90 -78.1452 91 -78.2081 92 -78.2980 93 -78.1181 94 -78.1183 95 -78.4889 96 -78.2241 97 -78.2753 98 -78.2676 99 -77.8187 100 -78.1392 101 -77.7970 102 -78.0443 103 -77.8487 104 -78.5143 105 -78.7800 106 -78.1591 107 -78.8966 108 -78.5545 109 -78.8231 110 -78.6602 111 -78.7236 112 -78.8175 113 -78.3951 114 -78.1426 115 -78.8131 116 -78.7316 117 -79.0993 118 -79.1777 119 -78.5360 120 -78.6714 121 -78.9246 122 -78.6388 123 -78.1860 124 -78.5291 125 -78.0984 126 -78.2830 127 -78.1484 128 -78.1452 129 -78.1181 130 -78.2241 131 -78.1392 132 -77.8487 133 -78.7800 134 -78.1591 135 -78.8966 136 -78.7236 137 -78.8130 138 -79.1777 139 -78.6388 140 -78.5291 141 -42.5215 142 -42.0341 143 -41.8263 144 -42.1695 145 -41.8144 146 -42.1308 147 -41.5230 148 -41.6004 149 -42.3129 150 -42.4159 151 -41.9383 152 -41.8225 153 -41.7790 154 -42.2111 155 -41.7481 156 -41.2076 157 -42.5215 158 -42.0363 159 -42.3454 160 -42.0341 161 -41.9996 162 -42.3526 163 -41.5326 164 -42.1333 165 -42.8938 166 -42.1182 167 -42.0871 168 -41.8713 169 -41.6559 170 -42.3084 171 -41.8263 172 -42.5877 173 -42.1695 174 -42.2145 175 -41.3721 176 -43.0673 177 -41.5811 178 -40.9047 179 -41.8144 180 -42.1308 181 -41.5230 182 -41.8157 183 -41.6004 184 -42.3129 185 -42.4159 186 -42.2722 187 -41.9383 188 -41.8225 189 -41.7790 190 -42.2088 191 -42.2111 192 -41.7481 193 -41.2076 194 -41.6884 195 -42.0363 196 -42.3454 197 -42.6152 198 -41.9996 199 -42.3526 200 -42.8465 201 -41.5326 202 -42.1333 203 -42.8938 204 -42.1756 205 -42.1182 206 -42.0871 207 -41.8713 208 -41.9175 209 -41.6559 210 -42.1293 211 -42.3084 212 -42.1434 213 -42.5877 214 -42.2145 215 -41.3721 216 -43.0673 217 -41.5811 218 -40.9047 219 -41.8157 220 -42.2722 221 -42.2088 222 -41.6884 223 -42.6152 224 -42.8465 225 -42.1756 226 -41.9175 227 -42.1293 228 -42.1434 229 -39.1409 230 -38.5206 231 -38.7455 232 -38.6612 233 -38.8079 234 -39.1409 235 -38.9868 236 -38.5206 237 -38.7264 238 -38.7455 239 -38.6612 240 -38.8079 241 -38.8127 242 -38.9868 243 -38.7264 244 -38.8127 245 -96.5039 246 -96.2956 247 -97.0076 248 -96.6467 249 -96.7348 250 -96.5039 251 -97.3430 252 -96.2956 253 -97.1639 254 -97.0076 255 -96.6467 256 -96.7348 257 -96.2222 258 -97.3430 259 -97.1639 260 -96.2222 E-fermi : -3.3213 XC(G=0): -4.1880 alpha+bet : -3.4415 Fermi energy: -3.3212764282 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8473 2.00000 2 -31.8473 2.00000 3 -31.7076 2.00000 4 -31.7076 2.00000 5 -31.5437 2.00000 6 -31.5437 2.00000 7 -31.5344 2.00000 8 -31.5344 2.00000 9 -31.4713 2.00000 10 -31.4713 2.00000 11 -31.4624 2.00000 12 -31.4624 2.00000 13 -31.3796 2.00000 14 -31.3796 2.00000 15 -31.2413 2.00000 16 -31.2413 2.00000 17 -27.1501 2.00000 18 -27.1500 2.00000 19 -27.1483 2.00000 20 -27.1483 2.00000 21 -27.0077 2.00000 22 -27.0077 2.00000 23 -26.9915 2.00000 24 -26.9915 2.00000 25 -26.9284 2.00000 26 -26.9284 2.00000 27 -26.8169 2.00000 28 -26.8169 2.00000 29 -26.4993 2.00000 30 -26.4993 2.00000 31 -26.3693 2.00000 32 -26.3693 2.00000 33 -23.8709 2.00000 34 -23.8709 2.00000 35 -23.7264 2.00000 36 -23.7264 2.00000 37 -23.6496 2.00000 38 -23.6496 2.00000 39 -23.6248 2.00000 40 -23.6247 2.00000 41 -23.6021 2.00000 42 -23.6017 2.00000 43 -23.4907 2.00000 44 -23.4905 2.00000 45 -23.4358 2.00000 46 -23.4347 2.00000 47 -23.4041 2.00000 48 -23.4021 2.00000 49 -23.3891 2.00000 50 -23.3881 2.00000 51 -23.3667 2.00000 52 -23.3659 2.00000 53 -23.3096 2.00000 54 -23.3083 2.00000 55 -23.2917 2.00000 56 -23.2900 2.00000 57 -23.2636 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2.65559 7.75274 16.69257 -0.000297 -0.010526 -0.018737 4.97420 17.65356 8.81150 0.029955 -0.020342 -0.013830 2.60064 5.39056 19.71615 0.033308 0.012948 -0.010741 1.88537 8.37732 17.93614 0.034112 -0.022246 -0.018777 6.38169 17.29678 8.26173 -0.014643 -0.000217 0.012147 1.41933 5.24793 20.69064 0.034991 0.059020 -0.002889 8.56826 0.50726 10.63416 -0.000167 0.007502 0.019447 7.54723 10.76260 13.37690 -0.029203 -0.025646 0.004577 -1.02692 15.13448 11.26284 0.000922 0.020997 0.005534 6.99843 0.26917 10.61800 0.009279 -0.028246 0.007677 6.02447 10.91243 13.58076 0.027926 -0.014329 -0.006734 -0.18436 14.43865 12.44376 -0.005415 0.019197 -0.009989 1.06355 8.51854 11.78764 -0.014023 -0.012342 0.028017 6.71358 17.02378 13.83063 -0.006182 -0.013200 0.033621 0.64728 1.09987 21.18181 -0.032976 -0.049651 0.041656 1.13809 8.35907 13.34842 0.020407 -0.003944 0.003086 6.30794 16.95283 12.31161 -0.005435 -0.004373 -0.001389 0.97105 2.51775 20.61927 0.009904 0.015644 -0.025976 2.10439 8.22478 8.94524 0.001914 -0.008619 0.006327 2.56717 7.17766 7.85656 0.003677 0.002708 0.009129 0.57170 24.32618 11.66858 0.033936 0.049234 0.052963 5.75874 14.27878 13.74375 0.010115 0.029420 0.029385 0.25243 24.46512 13.19708 -0.003666 0.010846 0.006576 6.29411 12.80087 13.75241 0.026654 -0.015222 0.000602 5.07260 19.38107 18.36677 -0.003408 -0.052647 0.043170 -0.00922 21.39692 20.02559 -0.006177 0.036146 0.037835 5.00438 20.99226 18.47930 -0.002673 -0.028694 -0.023219 0.34421 19.79169 19.87775 0.026785 0.005577 -0.001342 5.89719 19.86752 11.26168 -0.003255 -0.024372 -0.001874 1.85983 5.51379 14.05883 0.003997 0.028318 0.006976 6.12109 13.13052 20.50990 0.032869 0.029224 -0.025398 0.66424 14.89717 17.73927 -0.031243 -0.018093 -0.013900 6.62161 21.14203 11.85293 0.009356 0.030213 0.009334 1.12662 4.20247 13.58863 -0.033822 -0.028248 0.018614 6.56261 14.64938 20.94906 -0.013747 -0.034140 -0.016583 -0.17933 14.31357 16.51635 0.012854 -0.004652 0.027445 1.60103 20.48569 16.69257 -0.000297 -0.010526 -0.018737 6.02876 4.92061 8.81150 0.029955 -0.020342 -0.013830 1.54608 18.12352 19.71615 0.033308 0.012948 -0.010741 4.31882 9.38709 17.47177 0.028310 0.088526 0.055297 0.83081 21.11027 17.93614 0.034112 -0.022246 -0.018777 7.43625 4.56382 8.26173 -0.014643 -0.000217 0.012147 0.36477 17.98088 20.69064 0.034991 0.059020 -0.002889 5.11431 10.41421 18.38402 0.004088 -0.124642 -0.003981 6.49267 23.49556 13.37690 -0.029203 -0.025646 0.004577 0.02764 2.40153 11.26284 0.000922 0.020997 0.005534 -0.40186 11.63962 15.46686 -0.103046 -0.004197 0.007091 4.96991 23.64539 13.58076 0.027926 -0.014329 -0.006734 0.87020 1.70569 12.44376 -0.005415 0.019197 -0.009989 0.81395 12.58973 15.16399 -0.011529 0.051703 -0.024714 0.00899 21.25149 11.78764 -0.014023 -0.012342 0.028017 7.76814 4.29083 13.83063 -0.006182 -0.013200 0.033621 -0.40728 13.83282 21.18181 -0.032976 -0.049651 0.041656 6.63106 14.59122 16.78407 0.011706 0.014744 -0.008992 0.08353 21.09202 13.34842 0.020407 -0.003944 0.003086 7.36249 4.21987 12.31161 -0.005435 -0.004373 -0.001389 -0.08351 15.25070 20.61927 0.009904 0.015644 -0.025976 6.25945 13.07747 16.99282 0.003700 -0.032178 0.009740 1.04983 20.95774 8.94524 0.001914 -0.008619 0.006327 5.06071 17.55210 16.91643 -0.017914 0.028200 -0.013370 1.51261 19.91061 7.85656 0.003677 0.002708 0.009129 3.61788 18.06819 17.28352 0.015661 -0.000042 -0.014381 6.81330 1.54582 13.74375 0.010115 0.029420 0.029385 7.34867 0.06792 13.75241 0.026654 -0.015222 0.000602 6.12715 6.64811 18.36677 -0.003408 -0.052647 0.043170 1.04534 8.66397 20.02559 -0.006177 0.036146 0.037835 6.05894 8.25931 18.47930 -0.002673 -0.028694 -0.023219 1.39877 7.05874 19.87775 0.026785 0.005577 -0.001342 1.71880 2.16421 17.73927 -0.031243 -0.018093 -0.013900 0.87523 1.58061 16.51635 0.012854 -0.004652 0.027445 3.26426 22.12004 17.47177 0.028310 0.088526 0.055297 4.05975 23.14716 18.38402 0.004088 -0.124642 -0.003981 -1.45642 24.37257 15.46686 -0.103046 -0.004197 0.007091 -0.24061 25.32268 15.16399 -0.011529 0.051703 -0.024714 7.68562 1.85827 16.78407 0.011706 0.014744 -0.008992 7.31401 0.34451 16.99282 0.003700 -0.032178 0.009740 6.11527 4.81914 16.91643 -0.017914 0.028200 -0.013370 4.67244 5.33524 17.28352 0.015661 -0.000042 -0.014381 8.83281 7.92748 9.19774 -0.003663 -0.004897 0.004720 4.72930 9.94271 10.29363 -0.001081 0.000349 0.003700 5.82990 6.64674 14.15017 0.003974 0.000580 -0.000875 1.88987 19.03501 11.16041 -0.010005 0.001855 -0.001285 5.83945 2.58693 18.87427 0.005215 0.038588 -0.018321 7.77825 20.66044 9.19774 -0.003663 -0.004897 0.004720 -0.76945 17.40413 16.67435 -0.010166 0.007480 0.012153 3.67474 22.67566 10.29363 -0.001081 0.000349 0.003700 2.81303 15.70214 15.37184 -0.008008 0.002386 -0.003109 4.77534 19.37970 14.15017 0.003974 0.000580 -0.000875 2.94443 6.30205 11.16041 -0.010005 0.001855 -0.001285 4.78489 15.31989 18.87427 0.005215 0.038588 -0.018321 1.91878 12.67749 19.01183 -0.019052 -0.006695 -0.011775 0.28511 4.67118 16.67435 -0.010166 0.007480 0.012153 3.86759 2.96919 15.37184 -0.008008 0.002386 -0.003109 0.86423 25.41045 19.01183 -0.019052 -0.006695 -0.011775 1.62852 9.73799 10.33102 -0.001806 -0.000338 0.009634 7.70366 10.32298 11.21465 0.018042 -0.008904 0.009584 3.05777 6.02174 15.69833 -0.019626 0.008651 -0.017887 4.65463 19.66623 9.64351 -0.000035 0.008278 -0.011146 2.90116 3.53639 18.41498 -0.011644 0.013927 -0.020240 0.57397 22.47094 10.33102 -0.001806 -0.000338 0.009634 5.96815 16.19129 15.56424 0.005573 0.011438 -0.001420 6.64910 23.05594 11.21465 0.018042 -0.008904 0.009584 -0.14622 14.98076 14.52066 -0.002440 -0.007935 0.003061 2.00321 18.75469 15.69833 -0.019626 0.008651 -0.017887 5.70919 6.93327 9.64351 -0.000035 0.008278 -0.011146 1.84660 16.26934 18.41498 -0.011644 0.013927 -0.020240 4.71729 11.86335 19.87126 0.004066 0.017634 0.001764 7.02271 3.45834 15.56424 0.005573 0.011438 -0.001420 0.90834 2.24781 14.52066 -0.002440 -0.007935 0.003061 3.66273 24.59630 19.87126 0.004066 0.017634 0.001764 ----------------------------------------------------------------------------------- total drift: 0.030330 0.070450 0.043447 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3488419039 eV energy without entropy= -1372.3488419039 energy(sigma->0) = -1372.34884190 d Force = 0.6325813E-02[ 0.501E-02, 0.765E-02] d Energy = 0.6630653E-02-0.305E-03 d Force =-0.2159308E+02[-0.216E+02,-0.216E+02] d Ewald =-0.2159309E+02 0.956E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006631 1 .order -0.006326 -0.007646 -0.005006 (g-gl).g = 0.418E-01 g.g = 0.328E-01 gl.gl = 0.342E-01 g(Force) = 0.328E-01 g(Stress)= 0.000E+00 ortho =-0.795E-03 gamma = 1.22110 trial = 0.24031 opt step = 0.44091 (harmonic = 0.69585) maximal distance =0.00926881 next E = -1372.351108 (d E = -0.00890) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2338157E-02 (-0.2312755E+00) number of electron 1120.0000003 magnetization augmentation part 70.0665122 magnetization free energy = -0.135160948820E+04 energy without entropy= -0.135160948820E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5090552E-02 (-0.5620710E-02) number of electron 1120.0000003 magnetization augmentation part 70.0679572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8372 0.8372 free energy = -0.135161457875E+04 energy without entropy= -0.135161457875E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2070006E-03 (-0.1129409E-03) number of electron 1120.0000003 magnetization augmentation part 70.0669929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 1.0704 1.5591 free energy = -0.135161437175E+04 energy without entropy= -0.135161437175E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.9589009E-04 (-0.8416642E-04) number of electron 1120.0000003 magnetization augmentation part 70.0658623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2699 1.9943 0.9576 0.8578 free energy = -0.135161427586E+04 energy without entropy= -0.135161427586E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3380774E-05 (-0.1460793E-04) number of electron 1120.0000003 magnetization augmentation part 70.0660289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 2.3971 1.0270 1.0270 0.8389 free energy = -0.135161427924E+04 energy without entropy= -0.135161427924E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1564127E-05 (-0.5444890E-05) number of electron 1120.0000003 magnetization augmentation part 70.0660289 magnetization free energy = -0.135161428080E+04 energy without entropy= -0.135161428080E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2868 2 -42.6967 3 -43.2868 4 -42.7489 5 -42.8367 6 -42.8843 7 -42.6484 8 -42.6967 9 -42.6011 10 -42.7489 11 -42.8367 12 -42.9316 13 -42.8843 14 -42.6484 15 -42.6011 16 -42.9316 17 -98.0243 18 -98.7429 19 -98.6717 20 -98.1556 21 -98.0243 22 -98.4722 23 -98.7265 24 -98.7429 25 -98.6717 26 -98.1556 27 -98.6342 28 -98.4722 29 -98.7265 30 -98.5056 31 -98.6342 32 -98.5056 33 -77.6250 34 -77.8451 35 -77.8620 36 -77.1661 37 -78.7461 38 -77.6250 39 -78.0483 40 -78.3985 41 -78.2654 42 -78.4139 43 -77.6930 44 -78.2461 45 -78.3039 46 -77.4798 47 -78.3456 48 -77.9676 49 -77.9769 50 -77.8451 51 -78.2092 52 -78.2957 53 -77.8620 54 -78.1174 55 -78.4874 56 -78.2780 57 -78.2674 58 -77.8218 59 -77.1661 60 -77.7966 61 -78.0480 62 -78.5135 63 -78.5534 64 -78.8218 65 -78.6595 66 -78.8205 67 -78.3900 68 -78.1434 69 -78.7461 70 -78.7329 71 -79.0996 72 -78.5346 73 -78.6728 74 -78.9282 75 -78.1845 76 -78.0483 77 -78.3985 78 -78.0970 79 -78.2654 80 -78.4139 81 -77.6930 82 -78.2835 83 -78.2461 84 -78.3039 85 -77.4798 86 -78.1495 87 -78.3456 88 -77.9676 89 -77.9769 90 -78.1430 91 -78.2092 92 -78.2957 93 -78.1178 94 -78.1174 95 -78.4874 96 -78.2222 97 -78.2780 98 -78.2674 99 -77.8218 100 -78.1380 101 -77.7966 102 -78.0480 103 -77.8494 104 -78.5135 105 -78.7800 106 -78.1568 107 -78.8995 108 -78.5534 109 -78.8218 110 -78.6595 111 -78.7229 112 -78.8205 113 -78.3900 114 -78.1434 115 -78.8193 116 -78.7329 117 -79.0996 118 -79.1804 119 -78.5346 120 -78.6728 121 -78.9282 122 -78.6391 123 -78.1845 124 -78.5321 125 -78.0970 126 -78.2835 127 -78.1495 128 -78.1430 129 -78.1178 130 -78.2222 131 -78.1380 132 -77.8494 133 -78.7800 134 -78.1568 135 -78.8995 136 -78.7229 137 -78.8193 138 -79.1804 139 -78.6391 140 -78.5321 141 -42.5220 142 -42.0365 143 -41.8315 144 -42.1651 145 -41.8168 146 -42.1317 147 -41.5184 148 -41.6001 149 -42.3107 150 -42.4134 151 -41.9408 152 -41.8164 153 -41.7733 154 -42.2111 155 -41.7424 156 -41.2057 157 -42.5220 158 -42.0412 159 -42.3481 160 -42.0365 161 -41.9984 162 -42.3534 163 -41.5315 164 -42.1350 165 -42.8897 166 -42.1147 167 -42.0889 168 -41.8804 169 -41.6550 170 -42.3068 171 -41.8315 172 -42.5832 173 -42.1651 174 -42.2138 175 -41.3720 176 -43.0597 177 -41.5801 178 -40.9074 179 -41.8168 180 -42.1317 181 -41.5184 182 -41.8065 183 -41.6001 184 -42.3107 185 -42.4134 186 -42.2690 187 -41.9408 188 -41.8164 189 -41.7733 190 -42.2136 191 -42.2111 192 -41.7424 193 -41.2057 194 -41.6852 195 -42.0412 196 -42.3481 197 -42.6155 198 -41.9984 199 -42.3534 200 -42.8512 201 -41.5315 202 -42.1350 203 -42.8897 204 -42.1772 205 -42.1147 206 -42.0889 207 -41.8804 208 -41.9173 209 -41.6550 210 -42.1326 211 -42.3068 212 -42.1494 213 -42.5832 214 -42.2138 215 -41.3720 216 -43.0597 217 -41.5801 218 -40.9074 219 -41.8065 220 -42.2690 221 -42.2136 222 -41.6852 223 -42.6155 224 -42.8512 225 -42.1772 226 -41.9173 227 -42.1326 228 -42.1494 229 -39.1380 230 -38.5180 231 -38.7493 232 -38.6592 233 -38.8089 234 -39.1380 235 -38.9883 236 -38.5180 237 -38.7285 238 -38.7493 239 -38.6592 240 -38.8089 241 -38.8155 242 -38.9883 243 -38.7285 244 -38.8155 245 -96.5024 246 -96.2915 247 -97.0095 248 -96.6439 249 -96.7385 250 -96.5024 251 -97.3446 252 -96.2915 253 -97.1663 254 -97.0095 255 -96.6439 256 -96.7385 257 -96.2263 258 -97.3446 259 -97.1663 260 -96.2263 E-fermi : -3.3205 XC(G=0): -4.1891 alpha+bet : -3.4415 Fermi energy: -3.3205221003 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8443 2.00000 2 -31.8443 2.00000 3 -31.7092 2.00000 4 -31.7092 2.00000 5 -31.5460 2.00000 6 -31.5460 2.00000 7 -31.5359 2.00000 8 -31.5359 2.00000 9 -31.4750 2.00000 10 -31.4750 2.00000 11 -31.4646 2.00000 12 -31.4646 2.00000 13 -31.3778 2.00000 14 -31.3778 2.00000 15 -31.2388 2.00000 16 -31.2388 2.00000 17 -27.1510 2.00000 18 -27.1510 2.00000 19 -27.1493 2.00000 20 -27.1492 2.00000 21 -27.0035 2.00000 22 -27.0035 2.00000 23 -26.9906 2.00000 24 -26.9906 2.00000 25 -26.9271 2.00000 26 -26.9271 2.00000 27 -26.8156 2.00000 28 -26.8156 2.00000 29 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7.51513 13.24327 10.63450 0.000579 0.004942 0.019422 5.94604 13.00220 10.61772 -0.001587 -0.034878 0.011145 1.62692 11.59296 11.66868 0.030405 0.035825 0.036041 1.30750 11.73274 13.19706 0.001920 0.015132 -0.004831 6.95230 7.13515 11.26175 -0.011005 -0.028683 -0.011078 0.80496 18.24622 14.05897 0.007448 0.031181 0.009711 7.17638 0.39579 20.50686 0.038418 0.037746 -0.022756 7.67630 8.40948 11.85273 0.011889 0.038248 0.009182 0.07125 16.93492 13.58991 -0.032666 -0.026090 0.015778 7.61551 1.91539 20.94812 -0.008777 -0.045291 -0.021808 2.65379 7.75276 16.69195 0.004756 -0.012633 -0.019203 4.97319 17.65374 8.81162 0.038858 -0.024689 -0.017696 2.60250 5.39132 19.71697 0.021129 0.026753 0.006440 1.88733 8.37907 17.93693 0.032923 -0.024773 -0.019688 6.38143 17.29679 8.26190 -0.015328 0.004575 0.012586 1.41968 5.24893 20.68999 0.037742 0.062540 -0.002288 8.56968 0.51032 10.63450 0.000579 0.004942 0.019422 7.54771 10.76203 13.38000 -0.027005 -0.028683 -0.002679 -1.02742 15.13543 11.26379 0.000249 0.026612 0.003924 7.00060 0.26925 10.61772 -0.001587 -0.034878 0.011145 6.02410 10.91124 13.58099 0.035304 -0.013296 -0.004572 -0.18559 14.43851 12.44456 -0.002060 0.022247 -0.011817 1.06444 8.51687 11.78817 -0.015989 -0.011570 0.030323 6.71317 17.02357 13.83064 -0.005643 -0.012782 0.033577 0.64732 1.10107 21.18199 -0.020507 -0.041225 0.019068 1.13927 8.35797 13.34907 0.018359 -0.005645 -0.002120 6.30836 16.95233 12.31149 -0.009051 -0.007034 -0.006110 0.97224 2.51754 20.61868 0.008833 0.040747 -0.024971 2.10408 8.22423 8.94596 0.002691 -0.006606 0.006452 2.56734 7.17786 7.85682 0.003650 0.002778 0.009179 0.57236 24.32591 11.66868 0.030405 0.035825 0.036041 5.75969 14.27796 13.74414 0.008605 0.011553 0.019187 0.25294 24.46570 13.19706 0.001920 0.015132 -0.004831 6.29411 12.79940 13.75243 0.024523 -0.014565 0.000457 5.07330 19.38263 18.36815 -0.004482 -0.049550 0.046159 -0.00911 21.39651 20.02514 -0.016333 0.005115 0.013066 5.00605 20.99340 18.47980 -0.014168 -0.018167 -0.028598 0.34553 19.79211 19.87594 0.026640 0.000516 -0.001740 5.89774 19.86810 11.26175 -0.011005 -0.028683 -0.011078 1.85952 5.51326 14.05897 0.007448 0.031181 0.009711 6.12183 13.12875 20.50686 0.038418 0.037746 -0.022756 0.66515 14.89801 17.74061 -0.049805 -0.040526 -0.023194 6.62174 21.14243 11.85273 0.011889 0.038248 0.009182 1.12581 4.20197 13.58991 -0.032666 -0.026090 0.015778 6.56095 14.64834 20.94812 -0.008777 -0.045291 -0.021808 -0.17859 14.31373 16.51697 0.016645 -0.006267 0.039324 1.59923 20.48571 16.69195 0.004756 -0.012633 -0.019203 6.02775 4.92078 8.81162 0.038858 -0.024689 -0.017696 1.54794 18.12427 19.71697 0.021129 0.026753 0.006440 4.31735 9.38177 17.47599 0.016656 0.078611 0.042218 0.83277 21.11203 17.93693 0.032923 -0.024773 -0.019688 7.43599 4.56384 8.26190 -0.015328 0.004575 0.012586 0.36513 17.98189 20.68999 0.037742 0.062540 -0.002288 5.11669 10.40807 18.38528 0.007741 -0.140190 -0.024223 6.49315 23.49498 13.38000 -0.027005 -0.028683 -0.002679 0.02714 2.40247 11.26379 0.000249 0.026612 0.003924 -0.40361 11.63971 15.46408 -0.083282 -0.004588 -0.001176 4.96954 23.64419 13.58099 0.035304 -0.013296 -0.004572 0.86897 1.70556 12.44456 -0.002060 0.022247 -0.011817 0.81230 12.59001 15.16273 -0.007475 0.062310 -0.022695 0.00988 21.24983 11.78817 -0.015989 -0.011570 0.030323 7.76773 4.29061 13.83064 -0.005643 -0.012782 0.033577 -0.40724 13.83402 21.18199 -0.020507 -0.041225 0.019068 6.63181 14.59022 16.78360 0.009427 0.011414 -0.009516 0.08471 21.09092 13.34907 0.018359 -0.005645 -0.002120 7.36292 4.21938 12.31149 -0.009051 -0.007034 -0.006110 -0.08232 15.25050 20.61868 0.008833 0.040747 -0.024971 6.25875 13.07661 16.99437 0.002944 -0.030994 0.006317 1.04952 20.95718 8.94596 0.002691 -0.006606 0.006452 5.06128 17.55472 16.91614 -0.022103 0.027080 -0.013430 1.51278 19.91081 7.85682 0.003650 0.002778 0.009179 3.61765 18.06891 17.28411 0.009371 0.001230 -0.019399 6.81425 1.54501 13.74414 0.008605 0.011553 0.019187 7.34867 0.06645 13.75243 0.024523 -0.014565 0.000457 6.12786 6.64968 18.36815 -0.004482 -0.049550 0.046159 1.04545 8.66355 20.02514 -0.016333 0.005115 0.013066 6.06061 8.26044 18.47980 -0.014168 -0.018167 -0.028598 1.40009 7.05916 19.87594 0.026640 0.000516 -0.001740 1.71970 2.16506 17.74061 -0.049805 -0.040526 -0.023194 0.87597 1.58077 16.51697 0.016645 -0.006267 0.039324 3.26279 22.11472 17.47599 0.016656 0.078611 0.042218 4.06213 23.14102 18.38528 0.007741 -0.140190 -0.024223 -1.45817 24.37266 15.46408 -0.083282 -0.004588 -0.001176 -0.24226 25.32296 15.16273 -0.007475 0.062310 -0.022695 7.68637 1.85726 16.78360 0.009427 0.011414 -0.009516 7.31331 0.34366 16.99437 0.002944 -0.030994 0.006317 6.11584 4.82176 16.91614 -0.022103 0.027080 -0.013430 4.67221 5.33596 17.28411 0.009371 0.001230 -0.019399 8.83302 7.92733 9.19810 -0.003666 -0.004882 0.004022 4.72882 9.94258 10.29436 0.000336 0.002079 0.002509 5.82984 6.64648 14.15059 0.001958 0.001853 -0.004044 1.89011 19.03502 11.15973 -0.010427 0.001070 -0.000571 5.84065 2.58945 18.87167 0.003987 0.036606 -0.017058 7.77846 20.66028 9.19810 -0.003666 -0.004882 0.004022 -0.76994 17.40425 16.67451 -0.009915 0.007574 0.011903 3.67426 22.67553 10.29436 0.000336 0.002079 0.002509 2.81215 15.70458 15.37139 -0.007232 -0.002660 -0.004447 4.77528 19.37944 14.15059 0.001958 0.001853 -0.004044 2.94466 6.30206 11.15973 -0.010427 0.001070 -0.000571 4.78609 15.32240 18.87167 0.003987 0.036606 -0.017058 1.91881 12.67789 19.01241 -0.018277 -0.008022 -0.013277 0.28462 4.67130 16.67451 -0.009915 0.007574 0.011903 3.86671 2.97163 15.37139 -0.007232 -0.002660 -0.004447 0.86425 25.41085 19.01241 -0.018277 -0.008022 -0.013277 1.62818 9.73772 10.33155 -0.002041 -0.002257 0.009920 7.70333 10.32361 11.21579 0.017205 -0.009131 0.009067 3.05639 6.02241 15.69837 -0.018725 0.008075 -0.019206 4.65496 19.66666 9.64366 -0.001651 0.008568 -0.011233 2.90198 3.53775 18.41531 -0.014550 0.012066 -0.021076 0.57362 22.47067 10.33155 -0.002041 -0.002257 0.009920 5.96761 16.19179 15.56500 0.006213 0.011619 -0.001777 6.64877 23.05657 11.21579 0.017205 -0.009131 0.009067 -0.14715 14.98099 14.52099 -0.002244 -0.010224 0.006687 2.00183 18.75536 15.69837 -0.018725 0.008075 -0.019206 5.70952 6.93370 9.64366 -0.001651 0.008568 -0.011233 1.84742 16.27071 18.41531 -0.014550 0.012066 -0.021076 4.71951 11.86284 19.86669 0.005146 0.012134 0.002216 7.02216 3.45884 15.56500 0.006213 0.011619 -0.001777 0.90741 2.24804 14.52099 -0.002244 -0.010224 0.006687 3.66495 24.59580 19.86669 0.005146 0.012134 0.002216 ----------------------------------------------------------------------------------- total drift: 0.018799 0.045924 0.046011 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3522660200 eV energy without entropy= -1372.3522660200 energy(sigma->0) = -1372.35226602 d Force = 0.3244536E-02[ 0.231E-02, 0.418E-02] d Energy = 0.3424116E-02-0.180E-03 d Force =-0.1798816E+02[-0.180E+02,-0.180E+02] d Ewald =-0.1798817E+02 0.438E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1986653E-01 (-0.9239748E+00) number of electron 1120.0000000 magnetization augmentation part 70.0644260 magnetization free energy = -0.135159441271E+04 energy without entropy= -0.135159441271E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2036316E-01 (-0.2248228E-01) number of electron 1120.0000000 magnetization augmentation part 70.0676857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8315 0.8315 free energy = -0.135161477587E+04 energy without entropy= -0.135161477587E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8544944E-03 (-0.4540926E-03) number of electron 1120.0000000 magnetization augmentation part 70.0652909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3052 1.0798 1.5306 free energy = -0.135161392138E+04 energy without entropy= -0.135161392138E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4206393E-03 (-0.3423869E-03) number of electron 1120.0000000 magnetization augmentation part 70.0627198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2644 1.9780 0.9618 0.8534 free energy = -0.135161350074E+04 energy without entropy= -0.135161350074E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.6913353E-05 (-0.5905258E-04) number of electron 1120.0000000 magnetization augmentation part 70.0630975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 2.3934 1.0253 1.0253 0.8397 free energy = -0.135161350765E+04 energy without entropy= -0.135161350765E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2814311E-05 (-0.2354967E-04) number of electron 1120.0000000 magnetization augmentation part 70.0632158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2491 2.4174 1.0561 1.0561 0.8581 0.8581 free energy = -0.135161351047E+04 energy without entropy= -0.135161351047E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.4015455E-06 (-0.1781115E-05) number of electron 1120.0000000 magnetization augmentation part 70.0632158 magnetization free energy = -0.135161351007E+04 energy without entropy= -0.135161351007E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2807 2 -42.6949 3 -43.2807 4 -42.7531 5 -42.8263 6 -42.8834 7 -42.6436 8 -42.6949 9 -42.5988 10 -42.7531 11 -42.8263 12 -42.9332 13 -42.8834 14 -42.6436 15 -42.5988 16 -42.9332 17 -98.0209 18 -98.7444 19 -98.6673 20 -98.1598 21 -98.0209 22 -98.4729 23 -98.7255 24 -98.7444 25 -98.6673 26 -98.1598 27 -98.6338 28 -98.4729 29 -98.7255 30 -98.5043 31 -98.6338 32 -98.5043 33 -77.6115 34 -77.8296 35 -77.8687 36 -77.1728 37 -78.7460 38 -77.6115 39 -78.0501 40 -78.3946 41 -78.2598 42 -78.4152 43 -77.6870 44 -78.2529 45 -78.3005 46 -77.4938 47 -78.3451 48 -77.9500 49 -77.9771 50 -77.8296 51 -78.2113 52 -78.2913 53 -77.8687 54 -78.1155 55 -78.4844 56 -78.2833 57 -78.2673 58 -77.8278 59 -77.1728 60 -77.7957 61 -78.0557 62 -78.5122 63 -78.5512 64 -78.8193 65 -78.6574 66 -78.8262 67 -78.3802 68 -78.1446 69 -78.7460 70 -78.7356 71 -79.1003 72 -78.5320 73 -78.6757 74 -78.9350 75 -78.1817 76 -78.0501 77 -78.3946 78 -78.0943 79 -78.2598 80 -78.4152 81 -77.6870 82 -78.2842 83 -78.2529 84 -78.3005 85 -77.4938 86 -78.1517 87 -78.3451 88 -77.9500 89 -77.9771 90 -78.1385 91 -78.2113 92 -78.2913 93 -78.1170 94 -78.1155 95 -78.4844 96 -78.2185 97 -78.2833 98 -78.2673 99 -77.8278 100 -78.1354 101 -77.7957 102 -78.0557 103 -77.8506 104 -78.5122 105 -78.7799 106 -78.1519 107 -78.9048 108 -78.5512 109 -78.8193 110 -78.6574 111 -78.7215 112 -78.8262 113 -78.3802 114 -78.1446 115 -78.8314 116 -78.7356 117 -79.1003 118 -79.1856 119 -78.5320 120 -78.6757 121 -78.9350 122 -78.6396 123 -78.1817 124 -78.5378 125 -78.0943 126 -78.2842 127 -78.1517 128 -78.1385 129 -78.1170 130 -78.2185 131 -78.1354 132 -77.8506 133 -78.7799 134 -78.1519 135 -78.9048 136 -78.7215 137 -78.8314 138 -79.1856 139 -78.6396 140 -78.5378 141 -42.5233 142 -42.0418 143 -41.8421 144 -42.1565 145 -41.8221 146 -42.1337 147 -41.5084 148 -41.5998 149 -42.3062 150 -42.4079 151 -41.9449 152 -41.8047 153 -41.7616 154 -42.2108 155 -41.7315 156 -41.2014 157 -42.5233 158 -42.0509 159 -42.3533 160 -42.0418 161 -41.9960 162 -42.3546 163 -41.5298 164 -42.1383 165 -42.8811 166 -42.1081 167 -42.0923 168 -41.8981 169 -41.6535 170 -42.3041 171 -41.8421 172 -42.5743 173 -42.1565 174 -42.2122 175 -41.3719 176 -43.0437 177 -41.5780 178 -40.9122 179 -41.8221 180 -42.1337 181 -41.5084 182 -41.7877 183 -41.5998 184 -42.3062 185 -42.4079 186 -42.2627 187 -41.9449 188 -41.8047 189 -41.7616 190 -42.2219 191 -42.2108 192 -41.7315 193 -41.2014 194 -41.6788 195 -42.0509 196 -42.3533 197 -42.6158 198 -41.9960 199 -42.3546 200 -42.8602 201 -41.5298 202 -42.1383 203 -42.8811 204 -42.1803 205 -42.1081 206 -42.0923 207 -41.8981 208 -41.9168 209 -41.6535 210 -42.1391 211 -42.3041 212 -42.1610 213 -42.5743 214 -42.2122 215 -41.3719 216 -43.0437 217 -41.5780 218 -40.9122 219 -41.7877 220 -42.2627 221 -42.2219 222 -41.6788 223 -42.6158 224 -42.8602 225 -42.1803 226 -41.9168 227 -42.1391 228 -42.1610 229 -39.1325 230 -38.5133 231 -38.7566 232 -38.6557 233 -38.8105 234 -39.1325 235 -38.9910 236 -38.5133 237 -38.7327 238 -38.7566 239 -38.6557 240 -38.8105 241 -38.8207 242 -38.9910 243 -38.7327 244 -38.8207 245 -96.4997 246 -96.2836 247 -97.0133 248 -96.6388 249 -96.7456 250 -96.4997 251 -97.3476 252 -96.2836 253 -97.1712 254 -97.0133 255 -96.6388 256 -96.7456 257 -96.2339 258 -97.3476 259 -97.1712 260 -96.2339 E-fermi : -3.3188 XC(G=0): -4.1901 alpha+bet : -3.4415 Fermi energy: -3.3188466071 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8389 2.00000 2 -31.8389 2.00000 3 -31.7120 2.00000 4 -31.7120 2.00000 5 -31.5504 2.00000 6 -31.5504 2.00000 7 -31.5383 2.00000 8 -31.5383 2.00000 9 -31.4820 2.00000 10 -31.4820 2.00000 11 -31.4687 2.00000 12 -31.4687 2.00000 13 -31.3744 2.00000 14 -31.3744 2.00000 15 -31.2342 2.00000 16 -31.2342 2.00000 17 -27.1531 2.00000 18 -27.1530 2.00000 19 -27.1511 2.00000 20 -27.1511 2.00000 21 -26.9957 2.00000 22 -26.9957 2.00000 23 -26.9884 2.00000 24 -26.9884 2.00000 25 -26.9242 2.00000 26 -26.9242 2.00000 27 -26.8132 2.00000 28 -26.8132 2.00000 29 -26.4977 2.00000 30 -26.4977 2.00000 31 -26.3662 2.00000 32 -26.3662 2.00000 33 -23.8750 2.00000 34 -23.8750 2.00000 35 -23.7279 2.00000 36 -23.7279 2.00000 37 -23.6584 2.00000 38 -23.6584 2.00000 39 -23.6232 2.00000 40 -23.6231 2.00000 41 -23.6068 2.00000 42 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1.06623 8.51354 11.78922 -0.019797 -0.010330 0.035126 6.71235 17.02314 13.83065 -0.004559 -0.012158 0.033604 0.64739 1.10347 21.18235 0.004252 -0.024648 -0.025773 1.14162 8.35577 13.35038 0.014177 -0.009425 -0.012443 6.30921 16.95134 12.31125 -0.016235 -0.012359 -0.015247 0.97464 2.51714 20.61749 0.006889 0.091124 -0.023025 2.10347 8.22311 8.94740 0.004323 -0.002342 0.006632 2.56767 7.17826 7.85734 0.003541 0.002693 0.009359 0.57370 24.32537 11.66890 0.023084 0.008828 0.002137 5.76160 14.27633 13.74491 0.005471 -0.024134 -0.000826 0.25396 24.46685 13.19703 0.013500 0.023944 -0.027964 6.29412 12.79646 13.75249 0.020717 -0.013155 0.000219 5.07472 19.38576 18.37092 -0.006193 -0.043338 0.052590 -0.00890 21.39568 20.02424 -0.036154 -0.057217 -0.037226 5.00937 20.99567 18.48081 -0.037165 0.001676 -0.039419 0.34817 19.79295 19.87232 0.026142 -0.009540 -0.002615 5.89884 19.86927 11.26190 -0.026597 -0.037789 -0.029088 1.85888 5.51221 14.05926 0.014809 0.037085 0.015598 6.12330 13.12520 20.50078 0.050019 0.054963 -0.017157 0.66695 14.89971 17.74330 -0.086179 -0.085121 -0.041401 6.62200 21.14324 11.85232 0.016971 0.053857 0.008895 1.12420 4.20096 13.59247 -0.030315 -0.021414 0.010130 6.55762 14.64626 20.94623 0.001806 -0.068357 -0.032043 -0.17711 14.31405 16.51821 0.024189 -0.009541 0.063501 1.59565 20.48575 16.69071 0.014889 -0.015891 -0.019074 6.02573 4.92114 8.81186 0.056097 -0.033391 -0.025302 1.55167 18.12579 19.71860 -0.003507 0.054186 0.040794 4.31440 9.37113 17.48442 -0.004039 0.059925 0.016133 0.83671 21.11554 17.93849 0.030245 -0.030358 -0.021289 7.43548 4.56386 8.26223 -0.016512 0.014014 0.013629 0.36584 17.98389 20.68869 0.043592 0.069884 -0.001316 5.12145 10.39579 18.38779 0.013988 -0.170030 -0.064613 6.49410 23.49382 13.38621 -0.023412 -0.034957 -0.017366 0.02616 2.40435 11.26569 -0.001021 0.037294 0.000816 -0.40710 11.63989 15.45851 -0.043441 -0.005226 -0.017500 4.96881 23.64180 13.58144 0.050174 -0.011309 -0.000057 0.86651 1.70529 12.44615 0.004822 0.028176 -0.016755 0.80902 12.59057 15.16021 0.000680 0.083515 -0.018667 0.01167 21.24649 11.78922 -0.019797 -0.010330 0.035126 7.76691 4.29019 13.83065 -0.004559 -0.012158 0.033604 -0.40717 13.83642 21.18235 0.004252 -0.024648 -0.025773 6.63332 14.58821 16.78264 0.004785 0.004334 -0.009976 0.08706 21.08872 13.35038 0.014177 -0.009425 -0.012443 7.36377 4.21838 12.31125 -0.016235 -0.012359 -0.015247 -0.07992 15.25009 20.61749 0.006889 0.091124 -0.023025 6.25734 13.07489 16.99746 0.001042 -0.029137 -0.000398 1.04891 20.95607 8.94740 0.004323 -0.002342 0.006632 5.06242 17.55996 16.91555 -0.030834 0.024902 -0.013369 1.51311 19.91121 7.85734 0.003541 0.002693 0.009359 3.61719 18.07035 17.28528 -0.003511 0.003549 -0.029252 6.81616 1.54338 13.74491 0.005471 -0.024134 -0.000826 7.34868 0.06351 13.75249 0.020717 -0.013155 0.000219 6.12928 6.65280 18.37092 -0.006193 -0.043338 0.052590 1.04565 8.66272 20.02424 -0.036154 -0.057217 -0.037226 6.06393 8.26271 18.48081 -0.037165 0.001676 -0.039419 1.40273 7.05999 19.87232 0.026142 -0.009540 -0.002615 1.72151 2.16675 17.74330 -0.086179 -0.085121 -0.041401 0.87745 1.58109 16.51821 0.024189 -0.009541 0.063501 3.25984 22.10408 17.48442 -0.004039 0.059925 0.016133 4.06689 23.12874 18.38779 0.013988 -0.170030 -0.064613 -1.46166 24.37284 15.45851 -0.043441 -0.005226 -0.017500 -0.24554 25.32353 15.16021 0.000680 0.083515 -0.018667 7.68788 1.85526 16.78264 0.004785 0.004334 -0.009976 7.31190 0.34194 16.99746 0.001042 -0.029137 -0.000398 6.11698 4.82700 16.91555 -0.030834 0.024902 -0.013369 4.67175 5.33739 17.28528 -0.003511 0.003549 -0.029252 8.83342 7.92701 9.19882 -0.004802 -0.005042 0.003039 4.72785 9.94232 10.29582 0.003127 0.003802 0.000435 5.82971 6.64596 14.15144 -0.002477 0.004325 -0.010901 1.89057 19.03504 11.15837 -0.011063 -0.001406 0.000192 5.84305 2.59447 18.86647 0.004106 0.032264 -0.017347 7.77887 20.65997 9.19882 -0.004802 -0.005042 0.003039 -0.77092 17.40450 16.67483 -0.010026 0.008690 0.012794 3.67329 22.67528 10.29582 0.003127 0.003802 0.000435 2.81040 15.70946 15.37050 -0.006514 -0.011729 -0.006747 4.77515 19.37891 14.15144 -0.002477 0.004325 -0.010901 2.94513 6.30209 11.15837 -0.011063 -0.001406 0.000192 4.78849 15.32743 18.86647 0.004106 0.032264 -0.017347 1.91887 12.67869 19.01357 -0.016286 -0.011510 -0.017850 0.28364 4.67154 16.67483 -0.010026 0.008690 0.012794 3.86496 2.97650 15.37050 -0.006514 -0.011729 -0.006747 0.86431 25.41165 19.01357 -0.016286 -0.011510 -0.017850 1.62749 9.73717 10.33261 -0.002033 -0.006018 0.009278 7.70267 10.32487 11.21808 0.017080 -0.009503 0.009278 3.05364 6.02376 15.69846 -0.017866 0.007376 -0.020572 4.65561 19.66752 9.64394 -0.004906 0.008243 -0.012785 2.90361 3.54049 18.41598 -0.020421 0.006364 -0.021625 0.57293 22.47013 10.33261 -0.002033 -0.006018 0.009278 5.96651 16.19278 15.56653 0.007581 0.011803 -0.004017 6.64811 23.05783 11.21808 0.017080 -0.009503 0.009278 -0.14900 14.98145 14.52166 -0.004863 -0.014356 0.016179 1.99908 18.75671 15.69846 -0.017866 0.007376 -0.020572 5.71017 6.93456 9.64394 -0.004906 0.008243 -0.012785 1.84905 16.27344 18.41598 -0.020421 0.006364 -0.021625 4.72395 11.86183 19.85755 0.002481 0.002261 0.001860 7.02107 3.45983 15.56653 0.007581 0.011803 -0.004017 0.90555 2.24849 14.52166 -0.004863 -0.014356 0.016179 3.66939 24.59479 19.85755 0.002481 0.002261 0.001860 ----------------------------------------------------------------------------------- total drift: 0.003513 0.050548 0.033821 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3534102621 eV energy without entropy= -1372.3534102621 energy(sigma->0) = -1372.35341026 d Force = 0.9340751E-03[-0.275E-02, 0.462E-02] d Energy = 0.1144242E-02-0.210E-03 d Force =-0.3587490E+02[-0.358E+02,-0.359E+02] d Ewald =-0.3587494E+02 0.312E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3547163E-02 (-0.4019104E+00) number of electron 1120.0000000 magnetization augmentation part 70.0646933 magnetization free energy = -0.135160996330E+04 energy without entropy= -0.135160996330E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.8939553E-02 (-0.9813840E-02) number of electron 1120.0000000 magnetization augmentation part 70.0662823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8328 0.8328 free energy = -0.135161890286E+04 energy without entropy= -0.135161890286E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3323529E-03 (-0.2008688E-03) number of electron 1120.0000000 magnetization augmentation part 70.0651714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2812 1.1241 1.4384 free energy = -0.135161857050E+04 energy without entropy= -0.135161857050E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1510321E-03 (-0.1357536E-03) number of electron 1120.0000000 magnetization augmentation part 70.0640382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 1.9257 0.9982 0.8463 free energy = -0.135161841947E+04 energy without entropy= -0.135161841947E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6839560E-05 (-0.2268812E-04) number of electron 1120.0000000 magnetization augmentation part 70.0642673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 2.3974 1.0377 1.0377 0.8330 free energy = -0.135161842631E+04 energy without entropy= -0.135161842631E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.5515380E-05 (-0.9324413E-05) number of electron 1120.0000000 magnetization augmentation part 70.0642673 magnetization free energy = -0.135161843183E+04 energy without entropy= -0.135161843183E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2779 2 -42.6917 3 -43.2779 4 -42.7539 5 -42.8233 6 -42.8831 7 -42.6439 8 -42.6917 9 -42.6001 10 -42.7539 11 -42.8233 12 -42.9345 13 -42.8831 14 -42.6439 15 -42.6001 16 -42.9345 17 -98.0196 18 -98.7450 19 -98.6649 20 -98.1593 21 -98.0196 22 -98.4717 23 -98.7260 24 -98.7450 25 -98.6649 26 -98.1593 27 -98.6330 28 -98.4717 29 -98.7260 30 -98.5019 31 -98.6330 32 -98.5019 33 -77.6159 34 -77.8305 35 -77.8647 36 -77.1675 37 -78.7490 38 -77.6159 39 -78.0500 40 -78.3962 41 -78.2563 42 -78.4025 43 -77.6847 44 -78.2560 45 -78.3014 46 -77.4892 47 -78.3432 48 -77.9598 49 -77.9805 50 -77.8305 51 -78.2121 52 -78.2917 53 -77.8647 54 -78.1178 55 -78.4900 56 -78.2876 57 -78.2619 58 -77.8294 59 -77.1675 60 -77.7890 61 -78.0493 62 -78.5117 63 -78.5460 64 -78.8149 65 -78.6558 66 -78.8296 67 -78.3814 68 -78.1519 69 -78.7490 70 -78.7403 71 -79.0992 72 -78.5313 73 -78.6737 74 -78.9362 75 -78.1814 76 -78.0500 77 -78.3962 78 -78.0912 79 -78.2563 80 -78.4025 81 -77.6847 82 -78.2820 83 -78.2560 84 -78.3014 85 -77.4892 86 -78.1481 87 -78.3432 88 -77.9598 89 -77.9805 90 -78.1357 91 -78.2121 92 -78.2917 93 -78.1194 94 -78.1178 95 -78.4900 96 -78.2128 97 -78.2876 98 -78.2619 99 -77.8294 100 -78.1394 101 -77.7890 102 -78.0493 103 -77.8478 104 -78.5117 105 -78.7814 106 -78.1477 107 -78.9080 108 -78.5460 109 -78.8149 110 -78.6558 111 -78.7279 112 -78.8296 113 -78.3814 114 -78.1519 115 -78.8467 116 -78.7403 117 -79.0992 118 -79.1874 119 -78.5313 120 -78.6737 121 -78.9362 122 -78.6392 123 -78.1814 124 -78.5406 125 -78.0912 126 -78.2820 127 -78.1481 128 -78.1357 129 -78.1194 130 -78.2128 131 -78.1394 132 -77.8478 133 -78.7814 134 -78.1477 135 -78.9080 136 -78.7279 137 -78.8467 138 -79.1874 139 -78.6392 140 -78.5406 141 -42.5237 142 -42.0327 143 -41.8533 144 -42.1607 145 -41.8150 146 -42.1279 147 -41.5100 148 -41.5876 149 -42.3000 150 -42.4110 151 -41.9384 152 -41.8131 153 -41.7712 154 -42.2125 155 -41.7353 156 -41.2175 157 -42.5237 158 -42.0522 159 -42.3452 160 -42.0327 161 -42.0035 162 -42.3580 163 -41.5361 164 -42.1308 165 -42.8818 166 -42.1066 167 -42.0884 168 -41.8966 169 -41.6525 170 -42.3058 171 -41.8533 172 -42.5765 173 -42.1607 174 -42.2052 175 -41.3707 176 -43.0512 177 -41.5630 178 -40.9134 179 -41.8150 180 -42.1279 181 -41.5100 182 -41.8069 183 -41.5876 184 -42.3000 185 -42.4110 186 -42.2715 187 -41.9384 188 -41.8131 189 -41.7712 190 -42.2241 191 -42.2125 192 -41.7353 193 -41.2175 194 -41.7129 195 -42.0522 196 -42.3452 197 -42.6114 198 -42.0035 199 -42.3580 200 -42.8475 201 -41.5361 202 -42.1308 203 -42.8818 204 -42.1816 205 -42.1066 206 -42.0884 207 -41.8966 208 -41.9103 209 -41.6525 210 -42.1434 211 -42.3058 212 -42.1617 213 -42.5765 214 -42.2052 215 -41.3707 216 -43.0512 217 -41.5630 218 -40.9134 219 -41.8069 220 -42.2715 221 -42.2241 222 -41.7129 223 -42.6114 224 -42.8475 225 -42.1816 226 -41.9103 227 -42.1434 228 -42.1617 229 -39.1312 230 -38.5104 231 -38.7587 232 -38.6524 233 -38.8078 234 -39.1312 235 -38.9920 236 -38.5104 237 -38.7343 238 -38.7587 239 -38.6524 240 -38.8078 241 -38.8224 242 -38.9920 243 -38.7343 244 -38.8224 245 -96.4959 246 -96.2820 247 -97.0167 248 -96.6366 249 -96.7441 250 -96.4959 251 -97.3488 252 -96.2820 253 -97.1743 254 -97.0167 255 -96.6366 256 -96.7441 257 -96.2304 258 -97.3488 259 -97.1743 260 -96.2304 E-fermi : -3.3170 XC(G=0): -4.1870 alpha+bet : -3.4415 Fermi energy: -3.3169591976 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8376 2.00000 2 -31.8376 2.00000 3 -31.7131 2.00000 4 -31.7131 2.00000 5 -31.5515 2.00000 6 -31.5515 2.00000 7 -31.5362 2.00000 8 -31.5362 2.00000 9 -31.4841 2.00000 10 -31.4841 2.00000 11 -31.4702 2.00000 12 -31.4702 2.00000 13 -31.3712 2.00000 14 -31.3712 2.00000 15 -31.2313 2.00000 16 -31.2313 2.00000 17 -27.1527 2.00000 18 -27.1527 2.00000 19 -27.1519 2.00000 20 -27.1518 2.00000 21 -26.9969 2.00000 22 -26.9969 2.00000 23 -26.9873 2.00000 24 -26.9873 2.00000 25 -26.9223 2.00000 26 -26.9223 2.00000 27 -26.8130 2.00000 28 -26.8130 2.00000 29 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0.132E+04 0.308E+00 0.409E+00 -.319E+00 0.339E-02 -.307E-02 -.849E-02 ----------------------------------------------------------------------------------------------- 0.187E+03 -.912E+02 -.806E+02 0.165E-11 -.220E-11 0.250E-11 -.187E+03 0.912E+02 0.806E+02 0.775E-02 0.281E-02 0.895E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.28986 15.11860 10.31813 -0.045958 0.071511 0.040149 -0.39542 6.27350 12.67262 -0.009434 -0.001100 -0.004123 2.34442 2.38565 10.31813 -0.045958 0.071511 0.040149 1.57564 10.09935 15.99312 -0.020586 0.014185 -0.024614 5.81345 15.37215 9.79661 0.008394 -0.029137 -0.044921 8.52459 7.55280 18.82573 0.004700 0.007522 0.026378 3.72562 12.77632 12.82600 0.022807 -0.007847 -0.036304 -1.44997 19.00645 12.67262 -0.009434 -0.001100 -0.004123 8.13407 13.93418 18.88728 -0.004339 -0.002823 -0.018299 0.52108 22.83231 15.99312 -0.020586 0.014185 -0.024614 6.86801 2.63919 9.79661 0.008394 -0.029137 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13.25349 10.63582 -0.001021 0.004903 0.013380 5.95305 13.00198 10.61696 0.005556 -0.018214 -0.002827 1.62939 11.59214 11.66906 0.013196 -0.019162 -0.030404 1.30934 11.73491 13.19672 0.002678 0.011277 -0.018528 6.95388 7.13672 11.26171 -0.018982 -0.036176 -0.021957 0.80404 18.24483 14.05961 0.008838 0.031489 0.007787 7.17935 0.39041 20.49653 0.033519 0.045312 -0.013886 7.67691 8.41137 11.85213 0.018008 0.032037 0.011710 0.06826 16.93302 13.59429 -0.026691 -0.012390 0.006455 7.60997 1.91122 20.94465 -0.002224 -0.051815 -0.024920 2.64795 7.75266 16.68969 0.017998 0.008049 -0.007721 4.97037 17.65400 8.81177 0.043730 -0.009234 -0.016327 2.60870 5.39439 19.72010 0.002843 0.041757 0.029596 1.89421 8.38464 17.93933 0.022232 -0.030816 -0.014325 6.38041 17.29698 8.26259 -0.022348 0.016708 0.013737 1.42131 5.25298 20.68781 0.021465 0.043750 0.008906 8.57447 0.52054 10.63582 -0.001021 0.004903 0.013380 7.54907 10.75974 13.39020 -0.034539 -0.030796 -0.008202 -1.02908 15.13895 11.26697 0.014040 0.033144 -0.001781 7.00761 0.26903 10.61696 0.005556 -0.018214 -0.002827 6.02338 10.90713 13.58175 0.037131 -0.012006 -0.004233 -0.18965 14.43835 12.44706 0.011875 0.028797 -0.008041 1.06723 8.51119 11.79028 -0.017950 0.005007 0.021822 6.71176 17.02273 13.83100 0.000255 -0.001205 0.012689 0.64749 1.10483 21.18234 0.005075 -0.024375 -0.026319 1.14335 8.35420 13.35114 0.013237 -0.008196 -0.014104 6.30962 16.95055 12.31094 -0.009542 -0.005531 -0.010585 0.97631 2.51778 20.61646 0.005592 0.083585 -0.024259 2.10310 8.22234 8.94843 0.004638 -0.001175 0.006693 2.56793 7.17855 7.85778 0.008431 0.001935 0.003082 0.57483 24.32510 11.66906 0.013196 -0.019162 -0.030404 5.76293 14.27499 13.74542 0.003814 -0.023846 -0.001203 0.25478 24.46787 13.19672 0.002678 0.011277 -0.018528 6.29433 12.79436 13.75253 0.001758 0.003474 -0.013250 5.07561 19.38742 18.37331 -0.004616 -0.042877 0.056361 -0.00913 21.39454 20.02327 -0.033689 -0.038362 -0.027969 5.01123 20.99721 18.48109 -0.024138 -0.026314 -0.025962 0.35020 19.79342 19.86986 0.019268 -0.004151 -0.006591 5.89932 19.86968 11.26171 -0.018982 -0.036176 -0.021957 1.85860 5.51187 14.05961 0.008838 0.031489 0.007787 6.12479 13.12336 20.49653 0.033519 0.045312 -0.013886 0.66729 14.89999 17.74469 -0.059109 -0.051341 -0.035232 6.62235 21.14432 11.85213 0.018008 0.032037 0.011710 1.12282 4.20007 13.59429 -0.026691 -0.012390 0.006455 6.55541 14.64417 20.94465 -0.002224 -0.051815 -0.024920 -0.17588 14.31416 16.51968 0.025380 -0.004455 0.054204 1.59339 20.48561 16.68969 0.017998 0.008049 -0.007721 6.02493 4.92105 8.81177 0.043730 -0.009234 -0.016327 1.55414 18.12734 19.72010 0.002843 0.041757 0.029596 4.31239 9.36458 17.49025 0.009417 0.055953 0.006240 0.83965 21.11759 17.93933 0.022232 -0.030816 -0.014325 7.43497 4.56402 8.26259 -0.022348 0.016708 0.013737 0.36675 17.98594 20.68781 0.021465 0.043750 0.008906 5.12478 10.38583 18.38883 0.008140 -0.105246 -0.016259 6.49451 23.49269 13.39020 -0.034539 -0.030796 -0.008202 0.02548 2.40599 11.26697 0.014040 0.033144 -0.001781 -0.40988 11.63996 15.45460 -0.006319 -0.007831 -0.032161 4.96882 23.64008 13.58175 0.037131 -0.012006 -0.004233 0.86491 1.70539 12.44706 0.011875 0.028797 -0.008041 0.80682 12.59179 15.15833 -0.015302 0.032316 -0.024297 0.01267 21.24415 11.79028 -0.017950 0.005007 0.021822 7.76632 4.28978 13.83100 0.000255 -0.001205 0.012689 -0.40707 13.83779 21.18234 0.005075 -0.024375 -0.026319 6.63438 14.58691 16.78191 0.001538 -0.001135 -0.009756 0.08879 21.08715 13.35114 0.013237 -0.008196 -0.014104 7.36418 4.21759 12.31094 -0.009542 -0.005531 -0.010585 -0.07825 15.25074 20.61646 0.005592 0.083585 -0.024259 6.25641 13.07345 16.99954 0.006121 -0.015702 0.000878 1.04854 20.95529 8.94843 0.004638 -0.001175 0.006693 5.06288 17.56372 16.91502 -0.030978 0.022053 -0.013622 1.51337 19.91151 7.85778 0.008431 0.001935 0.003082 3.61685 18.07135 17.28577 0.007637 0.004077 -0.023803 6.81749 1.54204 13.74542 0.003814 -0.023846 -0.001203 7.34889 0.06140 13.75253 0.001758 0.003474 -0.013250 6.13016 6.65447 18.37331 -0.004616 -0.042877 0.056361 1.04543 8.66159 20.02327 -0.033689 -0.038362 -0.027969 6.06579 8.26426 18.48109 -0.024138 -0.026314 -0.025962 1.40476 7.06046 19.86986 0.019268 -0.004151 -0.006591 1.72185 2.16704 17.74469 -0.059109 -0.051341 -0.035232 0.87868 1.58121 16.51968 0.025380 -0.004455 0.054204 3.25783 22.09754 17.49025 0.009417 0.055953 0.006240 4.07022 23.11879 18.38883 0.008140 -0.105246 -0.016259 -1.46444 24.37291 15.45460 -0.006319 -0.007831 -0.032161 -0.24774 25.32475 15.15833 -0.015302 0.032316 -0.024297 7.68893 1.85396 16.78191 0.001538 -0.001135 -0.009756 7.31097 0.34049 16.99954 0.006121 -0.015702 0.000878 6.11744 4.83077 16.91502 -0.030978 0.022053 -0.013622 4.67141 5.33839 17.28577 0.007637 0.004077 -0.023803 8.83365 7.92675 9.19933 -0.005257 -0.003429 0.004582 4.72723 9.94219 10.29680 0.003280 0.003489 -0.001022 5.82960 6.64565 14.15191 -0.006356 0.005367 -0.016123 1.89077 19.03505 11.15746 -0.010889 -0.002164 0.002226 5.84471 2.59817 18.86280 0.003496 0.027929 -0.015174 7.77909 20.65971 9.19933 -0.005257 -0.003429 0.004582 -0.77168 17.40475 16.67517 -0.009162 0.009188 0.012371 3.67268 22.67514 10.29680 0.003280 0.003489 -0.001022 2.80916 15.71261 15.36983 -0.003807 -0.018318 -0.007831 4.77504 19.37860 14.15191 -0.006356 0.005367 -0.016123 2.94533 6.30209 11.15746 -0.010889 -0.002164 0.002226 4.79015 15.33112 18.86280 0.003496 0.027929 -0.015174 1.91874 12.67912 19.01417 -0.012226 -0.013947 -0.018981 0.28287 4.67179 16.67517 -0.009162 0.009188 0.012371 3.86372 2.97966 15.36983 -0.003807 -0.018318 -0.007831 0.86418 25.41207 19.01417 -0.012226 -0.013947 -0.018981 1.62700 9.73674 10.33341 -0.001598 -0.008786 0.006714 7.70240 10.32563 11.21971 0.015133 -0.009844 0.010029 3.05161 6.02474 15.69832 -0.018290 0.009894 -0.020962 4.65600 19.66818 9.64400 -0.005029 0.008758 -0.012191 2.90450 3.54238 18.41621 -0.020019 0.007858 -0.020603 0.57245 22.46970 10.33341 -0.001598 -0.008786 0.006714 5.96585 16.19357 15.56752 0.008544 0.011862 -0.005076 6.64785 23.05858 11.21971 0.015133 -0.009844 0.010029 -0.15030 14.98161 14.52227 -0.005007 -0.017408 0.020869 1.99706 18.75769 15.69832 -0.018290 0.009894 -0.020962 5.71056 6.93523 9.64400 -0.005029 0.008758 -0.012191 1.84994 16.27534 18.41621 -0.020019 0.007858 -0.020603 4.72696 11.86118 19.85143 -0.001913 0.001516 0.004778 7.02041 3.46062 15.56752 0.008544 0.011862 -0.005076 0.90426 2.24865 14.52227 -0.005007 -0.017408 0.020869 3.67240 24.59413 19.85143 -0.001913 0.001516 0.004778 ----------------------------------------------------------------------------------- total drift: 0.007759 0.047877 0.022768 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3593661737 eV energy without entropy= -1372.3593661737 energy(sigma->0) = -1372.35936617 d Force = 0.5744273E-02[ 0.375E-02, 0.773E-02] d Energy = 0.5955912E-02-0.212E-03 d Force =-0.2354469E+02[-0.235E+02,-0.236E+02] d Ewald =-0.2354470E+02 0.831E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005956 1 .order -0.005744 -0.007735 -0.003754 (g-gl).g = 0.424E-01 g.g = 0.460E-01 gl.gl = 0.328E-01 g(Force) = 0.460E-01 g(Stress)= 0.000E+00 ortho =-0.686E-02 gamma = 1.29449 trial = 0.20813 opt step = 0.33750 (harmonic = 0.40442) maximal distance =0.00944716 next E = -1372.360584 (d E = -0.00717) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2107722E-02 (-0.1554925E+00) number of electron 1120.0000001 magnetization augmentation part 70.0649435 magnetization free energy = -0.135161631859E+04 energy without entropy= -0.135161631859E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3454414E-02 (-0.3800402E-02) number of electron 1120.0000001 magnetization augmentation part 70.0659514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8422 0.8422 free energy = -0.135161977300E+04 energy without entropy= -0.135161977300E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1208128E-03 (-0.7727673E-04) number of electron 1120.0000001 magnetization augmentation part 70.0653686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 1.1082 1.4747 free energy = -0.135161965219E+04 energy without entropy= -0.135161965219E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5120941E-04 (-0.5078071E-04) number of electron 1120.0000001 magnetization augmentation part 70.0647269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2667 1.9549 0.9851 0.8600 free energy = -0.135161960098E+04 energy without entropy= -0.135161960098E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3421053E-05 (-0.8414039E-05) number of electron 1120.0000001 magnetization augmentation part 70.0647269 magnetization free energy = -0.135161960440E+04 energy without entropy= -0.135161960440E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2764 2 -42.6897 3 -43.2764 4 -42.7543 5 -42.8222 6 -42.8828 7 -42.6443 8 -42.6897 9 -42.6005 10 -42.7543 11 -42.8222 12 -42.9353 13 -42.8828 14 -42.6443 15 -42.6005 16 -42.9353 17 -98.0191 18 -98.7453 19 -98.6641 20 -98.1586 21 -98.0191 22 -98.4712 23 -98.7264 24 -98.7453 25 -98.6641 26 -98.1586 27 -98.6324 28 -98.4712 29 -98.7264 30 -98.5004 31 -98.6324 32 -98.5004 33 -77.6185 34 -77.8314 35 -77.8633 36 -77.1642 37 -78.7503 38 -77.6185 39 -78.0519 40 -78.3963 41 -78.2550 42 -78.3953 43 -77.6831 44 -78.2572 45 -78.3025 46 -77.4858 47 -78.3427 48 -77.9667 49 -77.9831 50 -77.8314 51 -78.2128 52 -78.2933 53 -77.8633 54 -78.1177 55 -78.4929 56 -78.2895 57 -78.2588 58 -77.8297 59 -77.1642 60 -77.7844 61 -78.0456 62 -78.5120 63 -78.5433 64 -78.8124 65 -78.6545 66 -78.8310 67 -78.3833 68 -78.1560 69 -78.7503 70 -78.7427 71 -79.0993 72 -78.5303 73 -78.6725 74 -78.9364 75 -78.1816 76 -78.0519 77 -78.3963 78 -78.0905 79 -78.2550 80 -78.3953 81 -77.6831 82 -78.2803 83 -78.2572 84 -78.3025 85 -77.4858 86 -78.1480 87 -78.3427 88 -77.9667 89 -77.9831 90 -78.1326 91 -78.2128 92 -78.2933 93 -78.1201 94 -78.1177 95 -78.4929 96 -78.2112 97 -78.2895 98 -78.2588 99 -77.8297 100 -78.1416 101 -77.7844 102 -78.0456 103 -77.8442 104 -78.5120 105 -78.7832 106 -78.1435 107 -78.9104 108 -78.5433 109 -78.8124 110 -78.6545 111 -78.7324 112 -78.8310 113 -78.3833 114 -78.1560 115 -78.8546 116 -78.7427 117 -79.0993 118 -79.1879 119 -78.5303 120 -78.6725 121 -78.9364 122 -78.6388 123 -78.1816 124 -78.5429 125 -78.0905 126 -78.2803 127 -78.1480 128 -78.1326 129 -78.1201 130 -78.2112 131 -78.1416 132 -77.8442 133 -78.7832 134 -78.1435 135 -78.9104 136 -78.7324 137 -78.8546 138 -79.1879 139 -78.6388 140 -78.5429 141 -42.5244 142 -42.0268 143 -41.8606 144 -42.1634 145 -41.8107 146 -42.1242 147 -41.5104 148 -41.5803 149 -42.2962 150 -42.4122 151 -41.9340 152 -41.8194 153 -41.7771 154 -42.2134 155 -41.7385 156 -41.2273 157 -42.5244 158 -42.0527 159 -42.3405 160 -42.0268 161 -42.0083 162 -42.3603 163 -41.5400 164 -42.1258 165 -42.8817 166 -42.1057 167 -42.0859 168 -41.8951 169 -41.6522 170 -42.3072 171 -41.8606 172 -42.5779 173 -42.1634 174 -42.2010 175 -41.3695 176 -43.0556 177 -41.5535 178 -40.9139 179 -41.8107 180 -42.1242 181 -41.5104 182 -41.8190 183 -41.5803 184 -42.2962 185 -42.4122 186 -42.2766 187 -41.9340 188 -41.8194 189 -41.7771 190 -42.2252 191 -42.2134 192 -41.7385 193 -41.2273 194 -41.7336 195 -42.0527 196 -42.3405 197 -42.6084 198 -42.0083 199 -42.3603 200 -42.8392 201 -41.5400 202 -42.1258 203 -42.8817 204 -42.1820 205 -42.1057 206 -42.0859 207 -41.8951 208 -41.9060 209 -41.6522 210 -42.1458 211 -42.3072 212 -42.1618 213 -42.5779 214 -42.2010 215 -41.3695 216 -43.0556 217 -41.5535 218 -40.9139 219 -41.8190 220 -42.2766 221 -42.2252 222 -41.7336 223 -42.6084 224 -42.8392 225 -42.1820 226 -41.9060 227 -42.1458 228 -42.1618 229 -39.1309 230 -38.5089 231 -38.7597 232 -38.6505 233 -38.8055 234 -39.1309 235 -38.9925 236 -38.5089 237 -38.7351 238 -38.7597 239 -38.6505 240 -38.8055 241 -38.8228 242 -38.9925 243 -38.7351 244 -38.8228 245 -96.4938 246 -96.2813 247 -97.0187 248 -96.6355 249 -96.7429 250 -96.4938 251 -97.3494 252 -96.2813 253 -97.1761 254 -97.0187 255 -96.6355 256 -96.7429 257 -96.2279 258 -97.3494 259 -97.1761 260 -96.2279 E-fermi : -3.3159 XC(G=0): -4.1865 alpha+bet : -3.4415 Fermi energy: -3.3159345273 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8373 2.00000 2 -31.8373 2.00000 3 -31.7136 2.00000 4 -31.7136 2.00000 5 -31.5518 2.00000 6 -31.5518 2.00000 7 -31.5342 2.00000 8 -31.5342 2.00000 9 -31.4850 2.00000 10 -31.4850 2.00000 11 -31.4709 2.00000 12 -31.4709 2.00000 13 -31.3693 2.00000 14 -31.3693 2.00000 15 -31.2298 2.00000 16 -31.2298 2.00000 17 -27.1527 2.00000 18 -27.1526 2.00000 19 -27.1522 2.00000 20 -27.1521 2.00000 21 -26.9984 2.00000 22 -26.9984 2.00000 23 -26.9865 2.00000 24 -26.9865 2.00000 25 -26.9211 2.00000 26 -26.9211 2.00000 27 -26.8130 2.00000 28 -26.8130 2.00000 29 -26.4976 2.00000 30 -26.4976 2.00000 31 -26.3661 2.00000 32 -26.3661 2.00000 33 -23.8635 2.00000 34 -23.8635 2.00000 35 -23.7252 2.00000 36 -23.7252 2.00000 37 -23.6590 2.00000 38 -23.6590 2.00000 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-0.015861 6.02338 10.90606 13.58194 0.029095 -0.012550 -0.006824 -0.19065 14.43841 12.44762 0.016475 0.029342 -0.002842 1.06785 8.50974 11.79094 -0.016607 0.014818 0.013471 6.71139 17.02248 13.83122 0.003258 0.005603 -0.000096 0.64754 1.10568 21.18233 0.005662 -0.023969 -0.026669 1.14442 8.35322 13.35160 0.012916 -0.006985 -0.014882 6.30987 16.95006 12.31075 -0.005219 -0.001311 -0.007621 0.97735 2.51818 20.61582 0.004824 0.078912 -0.024912 2.10287 8.22186 8.94907 0.004823 -0.000347 0.006872 2.56809 7.17874 7.85805 0.011477 0.001561 -0.000687 0.57553 24.32493 11.66916 0.007113 -0.036534 -0.050400 5.76376 14.27416 13.74573 0.002786 -0.023731 -0.001462 0.25530 24.46850 13.19653 -0.003832 0.003494 -0.012666 6.29446 12.79305 13.75255 -0.010094 0.014039 -0.021739 5.07616 19.38846 18.37480 -0.003805 -0.043087 0.058558 -0.00927 21.39384 20.02266 -0.032355 -0.027217 -0.022589 5.01239 20.99817 18.48126 -0.016456 -0.043213 -0.017756 0.35147 19.79371 19.86834 0.015078 -0.000889 -0.009150 5.89962 19.86993 11.26159 -0.014003 -0.035142 -0.017247 1.85843 5.51166 14.05983 0.005189 0.028058 0.002832 6.12572 13.12223 20.49389 0.023538 0.039337 -0.011833 0.66751 14.90017 17.74555 -0.042265 -0.030275 -0.031162 6.62256 21.14499 11.85201 0.018657 0.018417 0.013412 1.12196 4.19951 13.59543 -0.024326 -0.006480 0.004211 6.55403 14.64288 20.94366 -0.004389 -0.041945 -0.020706 -0.17511 14.31424 16.52059 0.026066 -0.001426 0.048764 1.59199 20.48553 16.68905 0.020093 0.022977 -0.000712 6.02444 4.92099 8.81172 0.036057 0.005837 -0.010601 1.55568 18.12831 19.72104 0.006765 0.034022 0.022660 4.31113 9.36052 17.49387 0.017943 0.053704 -0.000136 0.84148 21.11887 17.93985 0.016942 -0.031054 -0.009890 7.43465 4.56412 8.26282 -0.026077 0.018405 0.013875 0.36732 17.98721 20.68726 0.007357 0.026976 0.015405 5.12686 10.37964 18.38947 0.004819 -0.064744 0.014143 6.49476 23.49199 13.39268 -0.041596 -0.028241 -0.002596 0.02506 2.40701 11.26776 0.023983 0.030195 -0.003364 -0.41161 11.64000 15.45217 0.016755 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1.04529 8.66089 20.02266 -0.032355 -0.027217 -0.022589 6.06694 8.26522 18.48126 -0.016456 -0.043213 -0.017756 1.40603 7.06075 19.86834 0.015078 -0.000889 -0.009150 1.72207 2.16722 17.74555 -0.042265 -0.030275 -0.031162 0.87945 1.58128 16.52059 0.026066 -0.001426 0.048764 3.25657 22.09347 17.49387 0.017943 0.053704 -0.000136 4.07230 23.11260 18.38947 0.004819 -0.064744 0.014143 -1.46617 24.37295 15.45217 0.016755 -0.009508 -0.040891 -0.24911 25.32550 15.15716 -0.024629 0.001121 -0.027620 7.68959 1.85315 16.78145 -0.000516 -0.004273 -0.009417 7.31039 0.33959 17.00083 0.009429 -0.007187 0.001748 6.11773 4.83311 16.91469 -0.030766 0.020148 -0.013445 4.67119 5.33902 17.28608 0.014849 0.004431 -0.020254 8.83379 7.92659 9.19965 -0.004963 -0.001918 0.005193 4.72685 9.94210 10.29742 0.003622 0.003709 -0.002156 5.82953 6.64546 14.15219 -0.008282 0.005722 -0.018716 1.89090 19.03505 11.15690 -0.011245 -0.002893 0.003877 5.84574 2.60047 18.86052 0.003203 0.025414 -0.012797 7.77923 20.65955 9.19965 -0.004963 -0.001918 0.005193 -0.77216 17.40490 16.67538 -0.008672 0.008800 0.011846 3.67229 22.67506 10.29742 0.003622 0.003709 -0.002156 2.80839 15.71457 15.36941 -0.002264 -0.021129 -0.008488 4.77497 19.37841 14.15219 -0.008282 0.005722 -0.018716 2.94546 6.30209 11.15690 -0.011245 -0.002893 0.003877 4.79118 15.33342 18.86052 0.003203 0.025414 -0.012797 1.91866 12.67938 19.01454 -0.009625 -0.015954 -0.019943 0.28240 4.67195 16.67538 -0.008672 0.008800 0.011846 3.86295 2.98162 15.36941 -0.002264 -0.021129 -0.008488 0.86410 25.41234 19.01454 -0.009625 -0.015954 -0.019943 1.62670 9.73648 10.33391 -0.000832 -0.010707 0.004840 7.70224 10.32609 11.22072 0.014543 -0.010558 0.010536 3.05035 6.02535 15.69822 -0.017769 0.011073 -0.020830 4.65624 19.66859 9.64404 -0.004761 0.009406 -0.011676 2.90505 3.54356 18.41635 -0.020111 0.009510 -0.019685 0.57215 22.46943 10.33391 -0.000832 -0.010707 0.004840 5.96544 16.19406 15.56813 0.009094 0.012649 -0.005979 6.64768 23.05905 11.22072 0.014543 -0.010558 0.010536 -0.15111 14.98171 14.52265 -0.005681 -0.019613 0.024251 1.99580 18.75830 15.69822 -0.017769 0.011073 -0.020830 5.71080 6.93564 9.64404 -0.004761 0.009406 -0.011676 1.85049 16.27652 18.41635 -0.020111 0.009510 -0.019685 4.72883 11.86077 19.84762 -0.003861 -0.001508 0.006324 7.01999 3.46110 15.56813 0.009094 0.012649 -0.005979 0.90345 2.24875 14.52265 -0.005681 -0.019613 0.024251 3.67427 24.59373 19.84762 -0.003861 -0.001508 0.006324 ----------------------------------------------------------------------------------- total drift: -0.003949 0.040194 -0.001211 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3611773268 eV energy without entropy= -1372.3611773268 energy(sigma->0) = -1372.36117733 d Force = 0.1720063E-02[ 0.111E-02, 0.233E-02] d Energy = 0.1811153E-02-0.911E-04 d Force =-0.1460408E+02[-0.146E+02,-0.146E+02] d Ewald =-0.1460409E+02 0.307E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1493059E-01 (-0.6201697E+00) number of electron 1120.0000002 magnetization augmentation part 70.0661583 magnetization free energy = -0.135160467039E+04 energy without entropy= -0.135160467039E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1379020E-01 (-0.1517826E-01) number of electron 1120.0000002 magnetization augmentation part 70.0684441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8365 0.8365 free energy = -0.135161846059E+04 energy without entropy= -0.135161846059E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5132964E-03 (-0.3111149E-03) number of electron 1120.0000002 magnetization augmentation part 70.0669744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2814 1.1220 1.4408 free energy = -0.135161794730E+04 energy without entropy= -0.135161794730E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2331069E-03 (-0.2128909E-03) number of electron 1120.0000002 magnetization augmentation part 70.0654858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2544 1.9204 0.9878 0.8550 free energy = -0.135161771419E+04 energy without entropy= -0.135161771419E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4445290E-05 (-0.3485996E-04) number of electron 1120.0000002 magnetization augmentation part 70.0658042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 2.4036 1.0375 1.0375 0.8342 free energy = -0.135161771863E+04 energy without entropy= -0.135161771863E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.6248272E-05 (-0.1488452E-04) number of electron 1120.0000002 magnetization augmentation part 70.0657597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2515 2.4250 1.0596 1.0596 0.8567 0.8567 free energy = -0.135161772488E+04 energy without entropy= -0.135161772488E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.3434106E-06 (-0.9855130E-06) number of electron 1120.0000002 magnetization augmentation part 70.0657597 magnetization free energy = -0.135161772523E+04 energy without entropy= -0.135161772523E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2735 2 -42.6856 3 -43.2735 4 -42.7552 5 -42.8199 6 -42.8821 7 -42.6452 8 -42.6856 9 -42.6012 10 -42.7552 11 -42.8199 12 -42.9369 13 -42.8821 14 -42.6452 15 -42.6012 16 -42.9369 17 -98.0182 18 -98.7459 19 -98.6628 20 -98.1569 21 -98.0182 22 -98.4700 23 -98.7271 24 -98.7459 25 -98.6628 26 -98.1569 27 -98.6309 28 -98.4700 29 -98.7271 30 -98.4970 31 -98.6309 32 -98.4970 33 -77.6247 34 -77.8331 35 -77.8590 36 -77.1580 37 -78.7554 38 -77.6247 39 -78.0514 40 -78.3989 41 -78.2503 42 -78.3809 43 -77.6794 44 -78.2610 45 -78.3049 46 -77.4788 47 -78.3400 48 -77.9806 49 -77.9862 50 -77.8331 51 -78.2142 52 -78.2939 53 -77.8590 54 -78.1210 55 -78.5005 56 -78.2947 57 -78.2534 58 -77.8308 59 -77.1580 60 -77.7763 61 -78.0377 62 -78.5117 63 -78.5370 64 -78.8064 65 -78.6509 66 -78.8355 67 -78.3867 68 -78.1652 69 -78.7554 70 -78.7493 71 -79.0978 72 -78.5300 73 -78.6697 74 -78.9369 75 -78.1823 76 -78.0514 77 -78.3989 78 -78.0860 79 -78.2503 80 -78.3809 81 -77.6794 82 -78.2774 83 -78.2610 84 -78.3049 85 -77.4788 86 -78.1428 87 -78.3400 88 -77.9806 89 -77.9862 90 -78.1289 91 -78.2142 92 -78.2939 93 -78.1229 94 -78.1210 95 -78.5005 96 -78.2032 97 -78.2947 98 -78.2534 99 -77.8308 100 -78.1459 101 -77.7763 102 -78.0377 103 -77.8402 104 -78.5117 105 -78.7852 106 -78.1387 107 -78.9144 108 -78.5370 109 -78.8064 110 -78.6509 111 -78.7396 112 -78.8355 113 -78.3867 114 -78.1652 115 -78.8743 116 -78.7493 117 -79.0978 118 -79.1900 119 -78.5300 120 -78.6697 121 -78.9369 122 -78.6375 123 -78.1823 124 -78.5455 125 -78.0860 126 -78.2774 127 -78.1428 128 -78.1289 129 -78.1229 130 -78.2032 131 -78.1459 132 -77.8402 133 -78.7852 134 -78.1387 135 -78.9144 136 -78.7396 137 -78.8743 138 -79.1900 139 -78.6375 140 -78.5455 141 -42.5262 142 -42.0166 143 -41.8748 144 -42.1688 145 -41.8024 146 -42.1164 147 -41.5103 148 -41.5656 149 -42.2881 150 -42.4141 151 -41.9252 152 -41.8322 153 -41.7889 154 -42.2153 155 -41.7457 156 -41.2472 157 -42.5262 158 -42.0549 159 -42.3308 160 -42.0166 161 -42.0181 162 -42.3644 163 -41.5482 164 -42.1159 165 -42.8814 166 -42.1039 167 -42.0809 168 -41.8919 169 -41.6518 170 -42.3105 171 -41.8748 172 -42.5810 173 -42.1688 174 -42.1928 175 -41.3676 176 -43.0645 177 -41.5343 178 -40.9152 179 -41.8024 180 -42.1164 181 -41.5103 182 -41.8427 183 -41.5656 184 -42.2881 185 -42.4141 186 -42.2871 187 -41.9252 188 -41.8322 189 -41.7889 190 -42.2269 191 -42.2153 192 -41.7457 193 -41.2472 194 -41.7766 195 -42.0549 196 -42.3308 197 -42.6029 198 -42.0181 199 -42.3644 200 -42.8234 201 -41.5482 202 -42.1159 203 -42.8814 204 -42.1827 205 -42.1039 206 -42.0809 207 -41.8919 208 -41.8972 209 -41.6518 210 -42.1505 211 -42.3105 212 -42.1617 213 -42.5810 214 -42.1928 215 -41.3676 216 -43.0645 217 -41.5343 218 -40.9152 219 -41.8427 220 -42.2871 221 -42.2269 222 -41.7765 223 -42.6029 224 -42.8234 225 -42.1827 226 -41.8972 227 -42.1505 228 -42.1617 229 -39.1307 230 -38.5058 231 -38.7618 232 -38.6467 233 -38.8004 234 -39.1307 235 -38.9931 236 -38.5058 237 -38.7365 238 -38.7618 239 -38.6467 240 -38.8004 241 -38.8235 242 -38.9931 243 -38.7365 244 -38.8235 245 -96.4895 246 -96.2799 247 -97.0224 248 -96.6338 249 -96.7407 250 -96.4895 251 -97.3503 252 -96.2799 253 -97.1797 254 -97.0224 255 -96.6338 256 -96.7407 257 -96.2220 258 -97.3503 259 -97.1797 260 -96.2220 E-fermi : -3.3138 XC(G=0): -4.1864 alpha+bet : -3.4415 Fermi energy: 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21.18231 0.006605 -0.023231 -0.027763 1.14656 8.35127 13.35254 0.011488 -0.005400 -0.017111 6.31038 16.94907 12.31036 0.003292 0.007354 -0.001655 0.97944 2.51898 20.61454 0.003331 0.069591 -0.026327 2.10241 8.22090 8.95035 0.004975 0.001340 0.007187 2.56841 7.17910 7.85860 0.017484 0.000848 -0.008334 0.57693 24.32459 11.66936 -0.005352 -0.071954 -0.091605 5.76542 14.27250 13.74636 0.000709 -0.023210 -0.001549 0.25632 24.46976 13.19615 -0.017507 -0.012268 -0.000539 6.29472 12.79043 13.75260 -0.033232 0.034601 -0.037886 5.07726 19.39053 18.37776 -0.001796 -0.042217 0.063513 -0.00954 21.39243 20.02144 -0.029764 -0.005047 -0.011876 5.01470 21.00009 18.48161 -0.000300 -0.078900 -0.000082 0.35400 19.79429 19.86528 0.006777 0.005380 -0.014405 5.90021 19.87043 11.26135 -0.004331 -0.033019 -0.008023 1.85808 5.51125 14.06026 -0.002004 0.021220 -0.006648 6.12757 13.11995 20.48860 0.004131 0.027717 -0.007850 0.66794 14.90052 17.74728 -0.008329 0.012432 -0.023117 6.62299 21.14634 11.85178 0.020027 -0.008164 0.016766 1.12024 4.19840 13.59769 -0.019972 0.005037 -0.000436 6.55128 14.64028 20.94169 -0.009500 -0.022483 -0.012531 -0.17358 14.31438 16.52242 0.027849 0.004914 0.037227 1.58918 20.48536 16.68777 0.024350 0.054051 0.014043 6.02345 4.92087 8.81161 0.020246 0.036571 0.000987 1.55875 18.13025 19.72291 0.014276 0.018741 0.009411 4.30863 9.35238 17.50111 0.036780 0.049108 -0.012053 0.84514 21.12142 17.94089 0.006699 -0.031511 -0.001430 7.43402 4.56432 8.26327 -0.033482 0.021965 0.014027 0.36846 17.98975 20.68616 -0.021086 -0.006614 0.028344 5.13100 10.36727 18.39076 -0.001395 0.016291 0.075555 6.49527 23.49059 13.39765 -0.056652 -0.023069 0.009591 0.02423 2.40905 11.26936 0.043021 0.025183 -0.006340 -0.41507 11.64008 15.44730 0.063204 -0.012960 -0.058812 4.96884 23.63688 13.58232 0.013538 -0.013427 -0.011652 0.86192 1.70558 12.44874 0.025260 0.030508 0.007727 0.80271 12.59406 15.15482 -0.044012 -0.061903 -0.034943 0.01454 21.23978 11.79226 -0.014216 0.033757 -0.003196 7.76521 4.28901 13.83165 0.009058 0.019038 -0.025468 -0.40690 13.84033 21.18231 0.006605 -0.023231 -0.027763 6.63635 14.58448 16.78053 -0.004793 -0.010964 -0.008815 0.09200 21.08422 13.35254 0.011488 -0.005400 -0.017111 7.36494 4.21612 12.31036 0.003292 0.007354 -0.001655 -0.07512 15.25194 20.61454 0.003331 0.069591 -0.026327 6.25467 13.07075 17.00341 0.015793 0.009659 0.003328 1.04785 20.95385 8.95035 0.004975 0.001340 0.007187 5.06374 17.57075 16.91403 -0.030074 0.016785 -0.013767 1.51386 19.91206 7.85860 0.017484 0.000848 -0.008334 3.61621 18.07321 17.28669 0.028524 0.005302 -0.013642 6.81998 1.53954 13.74636 0.000709 -0.023210 -0.001549 7.34928 0.05748 13.75260 -0.033232 0.034601 -0.037886 6.13182 6.65758 18.37776 -0.001796 -0.042217 0.063513 1.04502 8.65948 20.02144 -0.029764 -0.005047 -0.011876 6.06926 8.26713 18.48161 -0.000300 -0.078900 -0.000082 1.40856 7.06133 19.86528 0.006777 0.005380 -0.014405 1.72250 2.16757 17.74728 -0.008329 0.012432 -0.023117 0.88098 1.58143 16.52242 0.027849 0.004914 0.037227 3.25407 22.08534 17.50111 0.036780 0.049108 -0.012053 4.07644 23.10022 18.39076 -0.001395 0.016291 0.075555 -1.46963 24.37304 15.44730 0.063204 -0.012960 -0.058812 -0.25184 25.32702 15.15482 -0.044012 -0.061903 -0.034943 7.69091 1.85153 16.78053 -0.004793 -0.010964 -0.008815 7.30923 0.33779 17.00341 0.015793 0.009659 0.003328 6.11830 4.83779 16.91403 -0.030074 0.016785 -0.013767 4.67077 5.34026 17.28669 0.028524 0.005302 -0.013642 8.83407 7.92627 9.20029 -0.005534 0.000057 0.007175 4.72609 9.94193 10.29864 0.004338 0.004087 -0.004261 5.82939 6.64507 14.15277 -0.012393 0.006664 -0.025146 1.89115 19.03505 11.15577 -0.010707 -0.003481 0.007264 5.84779 2.60507 18.85595 0.001321 0.022233 -0.011806 7.77951 20.65922 9.20029 -0.005534 0.000057 0.007175 -0.77310 17.40521 16.67581 -0.007664 0.008324 0.011166 3.67153 22.67489 10.29864 0.004338 0.004087 -0.004261 2.80685 15.71850 15.36858 -0.000341 -0.026095 -0.010469 4.77483 19.37803 14.15277 -0.012393 0.006664 -0.025146 2.94570 6.30210 11.15577 -0.010707 -0.003481 0.007264 4.79324 15.33802 18.85595 0.001321 0.022233 -0.011806 1.91850 12.67991 19.01529 -0.004645 -0.018329 -0.021183 0.28145 4.67226 16.67581 -0.007664 0.008324 0.011166 3.86141 2.98554 15.36858 -0.000341 -0.026095 -0.010469 0.86394 25.41286 19.01529 -0.004645 -0.018329 -0.021183 1.62610 9.73595 10.33491 -0.000289 -0.014818 0.001013 7.70190 10.32703 11.22274 0.013302 -0.009738 0.011582 3.04784 6.02656 15.69804 -0.014903 0.012680 -0.018667 4.65673 19.66941 9.64412 -0.004767 0.009425 -0.011611 2.90616 3.54592 18.41663 -0.019838 0.012368 -0.018534 0.57154 22.46890 10.33491 -0.000289 -0.014818 0.001013 5.96461 16.19503 15.56935 0.011498 0.014586 -0.007333 6.64735 23.05998 11.22274 0.013302 -0.009738 0.011582 -0.15272 14.98191 14.52341 -0.005100 -0.024056 0.030583 1.99328 18.75952 15.69804 -0.014903 0.012680 -0.018667 5.71129 6.93646 9.64412 -0.004767 0.009425 -0.011611 1.85160 16.27888 18.41663 -0.019838 0.012368 -0.018534 4.73257 11.85996 19.84002 -0.010711 -0.005984 0.012682 7.01917 3.46208 15.56935 0.011498 0.014586 -0.007333 0.90184 2.24896 14.52341 -0.005100 -0.024056 0.030583 3.67801 24.59291 19.84002 -0.010711 -0.005984 0.012682 ----------------------------------------------------------------------------------- total drift: 0.020579 0.017452 -0.014750 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3605663688 eV energy without entropy= -1372.3605663688 energy(sigma->0) = -1372.36056637 d Force =-0.7134513E-03[-0.364E-02, 0.221E-02] d Energy =-0.6109580E-03-0.102E-03 d Force =-0.2913825E+02[-0.291E+02,-0.292E+02] d Ewald =-0.2913827E+02 0.180E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.3136345E-02 (-0.2396800E+00) number of electron 1120.0000002 magnetization augmentation part 70.0656946 magnetization free energy = -0.135161458854E+04 energy without entropy= -0.135161458854E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5263252E-02 (-0.5790027E-02) number of electron 1120.0000002 magnetization augmentation part 70.0648084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8346 0.8346 free energy = -0.135161985179E+04 energy without entropy= -0.135161985179E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1951295E-03 (-0.1187885E-03) number of electron 1120.0000002 magnetization augmentation part 70.0650324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2819 1.1280 1.4358 free energy = -0.135161965666E+04 energy without entropy= -0.135161965666E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.8502984E-04 (-0.7915912E-04) number of electron 1120.0000002 magnetization augmentation part 70.0655534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 1.9271 0.9998 0.8489 free energy = -0.135161957163E+04 energy without entropy= -0.135161957163E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.5142938E-05 (-0.1329348E-04) number of electron 1120.0000002 magnetization augmentation part 70.0654219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 2.4015 1.0373 1.0373 0.8325 free energy = -0.135161957677E+04 energy without entropy= -0.135161957677E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3430017E-05 (-0.5208573E-05) number of electron 1120.0000002 magnetization augmentation part 70.0654219 magnetization free energy = -0.135161958020E+04 energy without entropy= -0.135161958020E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2751 2 -42.6874 3 -43.2751 4 -42.7551 5 -42.8213 6 -42.8828 7 -42.6449 8 -42.6874 9 -42.6007 10 -42.7551 11 -42.8213 12 -42.9364 13 -42.8828 14 -42.6449 15 -42.6007 16 -42.9364 17 -98.0186 18 -98.7457 19 -98.6637 20 -98.1578 21 -98.0186 22 -98.4707 23 -98.7265 24 -98.7457 25 -98.6637 26 -98.1578 27 -98.6320 28 -98.4707 29 -98.7265 30 -98.4991 31 -98.6320 32 -98.4991 33 -77.6208 34 -77.8319 35 -77.8615 36 -77.1615 37 -78.7524 38 -77.6208 39 -78.0517 40 -78.3972 41 -78.2533 42 -78.3900 43 -77.6816 44 -78.2588 45 -78.3034 46 -77.4827 47 -78.3419 48 -77.9720 49 -77.9841 50 -77.8319 51 -78.2134 52 -78.2935 53 -77.8615 54 -78.1189 55 -78.4957 56 -78.2915 57 -78.2565 58 -77.8300 59 -77.1615 60 -77.7812 61 -78.0425 62 -78.5120 63 -78.5404 64 -78.8099 65 -78.6530 66 -78.8338 67 -78.3847 68 -78.1606 69 -78.7524 70 -78.7457 71 -79.0988 72 -78.5295 73 -78.6712 74 -78.9366 75 -78.1815 76 -78.0517 77 -78.3972 78 -78.0889 79 -78.2533 80 -78.3900 81 -77.6816 82 -78.2795 83 -78.2588 84 -78.3034 85 -77.4827 86 -78.1463 87 -78.3419 88 -77.9720 89 -77.9841 90 -78.1315 91 -78.2134 92 -78.2935 93 -78.1212 94 -78.1189 95 -78.4957 96 -78.2082 97 -78.2915 98 -78.2565 99 -77.8300 100 -78.1434 101 -77.7812 102 -78.0425 103 -77.8427 104 -78.5120 105 -78.7846 106 -78.1423 107 -78.9133 108 -78.5404 109 -78.8099 110 -78.6530 111 -78.7355 112 -78.8338 113 -78.3847 114 -78.1606 115 -78.8631 116 -78.7457 117 -79.0988 118 -79.1891 119 -78.5295 120 -78.6712 121 -78.9366 122 -78.6382 123 -78.1815 124 -78.5441 125 -78.0889 126 -78.2795 127 -78.1463 128 -78.1315 129 -78.1212 130 -78.2082 131 -78.1434 132 -77.8427 133 -78.7846 134 -78.1423 135 -78.9133 136 -78.7355 137 -78.8631 138 -79.1891 139 -78.6382 140 -78.5441 141 -42.5256 142 -42.0225 143 -41.8659 144 -42.1652 145 -41.8068 146 -42.1208 147 -41.5104 148 -41.5743 149 -42.2932 150 -42.4120 151 -41.9315 152 -41.8247 153 -41.7827 154 -42.2150 155 -41.7415 156 -41.2355 157 -42.5256 158 -42.0537 159 -42.3372 160 -42.0225 161 -42.0129 162 -42.3625 163 -41.5417 164 -42.1218 165 -42.8814 166 -42.1041 167 -42.0838 168 -41.8939 169 -41.6514 170 -42.3081 171 -41.8659 172 -42.5798 173 -42.1652 174 -42.1992 175 -41.3680 176 -43.0605 177 -41.5461 178 -40.9158 179 -41.8068 180 -42.1208 181 -41.5104 182 -41.8290 183 -41.5743 184 -42.2932 185 -42.4120 186 -42.2808 187 -41.9315 188 -41.8247 189 -41.7827 190 -42.2272 191 -42.2150 192 -41.7415 193 -41.2355 194 -41.7495 195 -42.0537 196 -42.3372 197 -42.6071 198 -42.0129 199 -42.3625 200 -42.8337 201 -41.5417 202 -42.1218 203 -42.8814 204 -42.1820 205 -42.1041 206 -42.0838 207 -41.8939 208 -41.9028 209 -41.6514 210 -42.1476 211 -42.3081 212 -42.1619 213 -42.5798 214 -42.1992 215 -41.3680 216 -43.0605 217 -41.5461 218 -40.9158 219 -41.8290 220 -42.2808 221 -42.2272 222 -41.7495 223 -42.6071 224 -42.8337 225 -42.1820 226 -41.9028 227 -42.1476 228 -42.1619 229 -39.1304 230 -38.5069 231 -38.7606 232 -38.6479 233 -38.8032 234 -39.1304 235 -38.9930 236 -38.5069 237 -38.7358 238 -38.7606 239 -38.6479 240 -38.8032 241 -38.8236 242 -38.9930 243 -38.7358 244 -38.8236 245 -96.4914 246 -96.2804 247 -97.0202 248 -96.6344 249 -96.7427 250 -96.4914 251 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10.61674 0.037342 0.014741 -0.025953 1.63062 11.59184 11.66924 0.002439 -0.049982 -0.066018 1.31024 11.73602 13.19639 -0.008856 -0.002588 -0.008302 6.95440 7.13716 11.26150 -0.010403 -0.034359 -0.013901 0.80374 18.24446 14.05999 0.002549 0.025502 -0.000826 7.18098 0.38841 20.49189 0.016659 0.035302 -0.010136 7.67728 8.41255 11.85192 0.019324 0.008286 0.014681 0.06675 16.93205 13.59628 -0.022597 -0.001913 0.002403 7.60755 1.90894 20.94292 -0.006355 -0.034327 -0.017533 2.64548 7.75251 16.68857 0.021752 0.034669 0.004704 4.96950 17.65390 8.81168 0.030111 0.017760 -0.006047 2.61140 5.39609 19.72175 0.009628 0.028417 0.017785 1.89743 8.38688 17.94024 0.013212 -0.031077 -0.006892 6.37985 17.29715 8.26299 -0.028765 0.019878 0.013997 1.42231 5.25522 20.68684 -0.003691 0.013998 0.020414 8.57658 0.52502 10.63652 -0.004036 0.010558 0.006589 7.54951 10.75851 13.39456 -0.046981 -0.026581 0.001691 -1.02981 15.14074 11.26837 0.031199 0.028685 -0.004466 7.01052 0.26861 10.61674 0.037342 0.014741 -0.025953 6.02339 10.90525 13.58209 0.023170 -0.013069 -0.008487 -0.19140 14.43846 12.44804 0.019910 0.029883 0.001224 1.06832 8.50864 11.79144 -0.015639 0.022150 0.007000 6.71111 17.02228 13.83138 0.005455 0.010717 -0.009642 0.64759 1.10632 21.18232 0.006040 -0.023471 -0.027056 1.14523 8.35248 13.35196 0.012375 -0.006499 -0.016002 6.31007 16.94968 12.31060 -0.001854 0.002044 -0.005406 0.97814 2.51848 20.61534 0.004266 0.075475 -0.025480 2.10270 8.22150 8.94955 0.004893 0.000424 0.007207 2.56821 7.17887 7.85826 0.013911 0.001345 -0.003505 0.57606 24.32480 11.66924 0.002439 -0.049982 -0.066018 5.76439 14.27353 13.74597 0.002044 -0.023291 -0.001272 0.25568 24.46898 13.19639 -0.008856 -0.002588 -0.008302 6.29456 12.79206 13.75257 -0.018868 0.021743 -0.027828 5.07657 19.38924 18.37592 -0.002885 -0.042777 0.060783 -0.00937 21.39331 20.02220 -0.031421 -0.018817 -0.018635 5.01326 20.99890 18.48140 -0.009851 -0.057025 -0.010767 0.35242 19.79392 19.86718 0.011975 0.001475 -0.011201 5.89984 19.87012 11.26150 -0.010403 -0.034359 -0.013901 1.85830 5.51151 14.05999 0.002549 0.025502 -0.000826 6.12642 13.12136 20.49189 0.016659 0.035302 -0.010136 0.66767 14.90030 17.74620 -0.029488 -0.014259 -0.028023 6.62272 21.14550 11.85192 0.019324 0.008286 0.014681 1.12131 4.19909 13.59628 -0.022597 -0.001913 0.002403 6.55299 14.64189 20.94292 -0.006355 -0.034327 -0.017533 -0.17453 14.31429 16.52128 0.026746 0.001083 0.044277 1.59092 20.48547 16.68857 0.021752 0.034669 0.004704 6.02406 4.92094 8.81168 0.030111 0.017760 -0.006047 1.55684 18.12905 19.72175 0.009628 0.028417 0.017785 4.31019 9.35744 17.49661 0.026010 0.052005 -0.004367 0.84287 21.11983 17.94024 0.013212 -0.031077 -0.006892 7.43441 4.56420 8.26299 -0.028765 0.019878 0.013997 0.36775 17.98817 20.68684 -0.003691 0.013998 0.020414 5.12842 10.37496 18.38996 0.002636 -0.034095 0.037370 6.49495 23.49146 13.39456 -0.046981 -0.026581 0.001691 0.02475 2.40778 11.26837 0.031199 0.028685 -0.004466 -0.41292 11.64003 15.45033 0.034189 -0.010846 -0.047605 4.96883 23.63821 13.58209 0.023170 -0.013069 -0.008487 0.86316 1.70551 12.44804 0.019910 0.029883 0.001224 0.80442 12.59312 15.15628 -0.031813 -0.022546 -0.030381 0.01377 21.24159 11.79144 -0.015639 0.022150 0.007000 7.76567 4.28933 13.83138 0.005455 0.010717 -0.009642 -0.40697 13.83928 21.18232 0.006040 -0.023471 -0.027056 6.63553 14.58549 16.78110 -0.002146 -0.006738 -0.009102 0.09067 21.08544 13.35196 0.012375 -0.006499 -0.016002 7.36462 4.21673 12.31060 -0.001854 0.002044 -0.005406 -0.07642 15.25144 20.61534 0.004266 0.075475 -0.025480 6.25539 13.07187 17.00180 0.011736 -0.000923 0.002533 1.04814 20.95445 8.94955 0.004893 0.000424 0.007207 5.06339 17.56784 16.91444 -0.030289 0.018809 -0.013454 1.51365 19.91183 7.85826 0.013911 0.001345 -0.003505 3.61647 18.07244 17.28631 0.020115 0.004889 -0.017749 6.81895 1.54058 13.74597 0.002044 -0.023291 -0.001272 7.34912 0.05910 13.75257 -0.018868 0.021743 -0.027828 6.13113 6.65629 18.37592 -0.002885 -0.042777 0.060783 1.04519 8.66035 20.02220 -0.031421 -0.018817 -0.018635 6.06782 8.26594 18.48140 -0.009851 -0.057025 -0.010767 1.40698 7.06097 19.86718 0.011975 0.001475 -0.011201 1.72223 2.16735 17.74620 -0.029488 -0.014259 -0.028023 0.88003 1.58134 16.52128 0.026746 0.001083 0.044277 3.25563 22.09039 17.49661 0.026010 0.052005 -0.004367 4.07386 23.10792 18.38996 0.002636 -0.034095 0.037370 -1.46748 24.37298 15.45033 0.034189 -0.010846 -0.047605 -0.25014 25.32608 15.15628 -0.031813 -0.022546 -0.030381 7.69009 1.85253 16.78110 -0.002146 -0.006738 -0.009102 7.30995 0.33891 17.00180 0.011736 -0.000923 0.002533 6.11794 4.83488 16.91444 -0.030289 0.018809 -0.013454 4.67103 5.33949 17.28631 0.020115 0.004889 -0.017749 8.83390 7.92647 9.19989 -0.004857 -0.001253 0.006089 4.72656 9.94204 10.29788 0.004168 0.004103 -0.002693 5.82948 6.64531 14.15241 -0.009739 0.006151 -0.021600 1.89099 19.03505 11.15647 -0.011026 -0.002629 0.005241 5.84651 2.60221 18.85879 0.002245 0.024958 -0.012545 7.77934 20.65942 9.19989 -0.004857 -0.001253 0.006089 -0.77252 17.40502 16.67554 -0.008348 0.008721 0.011789 3.67200 22.67499 10.29788 0.004168 0.004103 -0.002693 2.80781 15.71606 15.36910 -0.001116 -0.022997 -0.009250 4.77492 19.37827 14.15241 -0.009739 0.006151 -0.021600 2.94555 6.30210 11.15647 -0.011026 -0.002629 0.005241 4.79196 15.33516 18.85879 0.002245 0.024958 -0.012545 1.91860 12.67958 19.01482 -0.007653 -0.016605 -0.019953 0.28204 4.67207 16.67554 -0.008348 0.008721 0.011789 3.86237 2.98310 15.36910 -0.001116 -0.022997 -0.009250 0.86404 25.41253 19.01482 -0.007653 -0.016605 -0.019953 1.62648 9.73628 10.33429 -0.000370 -0.011665 0.003452 7.70211 10.32645 11.22148 0.013840 -0.010122 0.011239 3.04940 6.02581 15.69816 -0.017126 0.011876 -0.019172 4.65643 19.66890 9.64407 -0.004955 0.009056 -0.011912 2.90547 3.54446 18.41646 -0.020012 0.011251 -0.019116 0.57192 22.46923 10.33429 -0.000370 -0.011665 0.003452 5.96513 16.19443 15.56859 0.009921 0.012855 -0.005712 6.64755 23.05940 11.22148 0.013840 -0.010122 0.011239 -0.15172 14.98179 14.52294 -0.005486 -0.021992 0.027087 1.99484 18.75876 15.69816 -0.017126 0.011876 -0.019172 5.71099 6.93595 9.64407 -0.004955 0.009056 -0.011912 1.85091 16.27741 18.41646 -0.020012 0.011251 -0.019116 4.73024 11.86046 19.84475 -0.006675 -0.003548 0.007409 7.01968 3.46147 15.56859 0.009921 0.012855 -0.005712 0.90284 2.24883 14.52294 -0.005486 -0.021992 0.027087 3.67568 24.59342 19.84475 -0.006675 -0.003548 0.007409 ----------------------------------------------------------------------------------- total drift: -0.008158 0.027681 -0.010779 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3616340326 eV energy without entropy= -1372.3616340326 energy(sigma->0) = -1372.36163403 d Force = 0.9971791E-03[-0.270E-03, 0.226E-02] d Energy = 0.1067664E-02-0.705E-04 d Force = 0.1810933E+02[ 0.181E+02, 0.181E+02] d Ewald = 0.1810934E+02-0.531E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3804670E-02 (-0.4009016E-01) number of electron 1120.0000002 magnetization augmentation part 70.0696803 magnetization free energy = -0.135162338144E+04 energy without entropy= -0.135162338144E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.8734151E-03 (-0.1096008E-02) number of electron 1120.0000002 magnetization augmentation part 70.0695160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0104 1.0104 free energy = -0.135162425486E+04 energy without entropy= -0.135162425486E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9963149E-04 (-0.3445294E-04) number of electron 1120.0000002 magnetization augmentation part 70.0693104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 1.0628 1.6698 free energy = -0.135162415523E+04 energy without entropy= -0.135162415523E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2248080E-04 (-0.1826717E-04) number of electron 1120.0000002 magnetization augmentation part 70.0694644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 2.0553 0.9929 0.9929 free energy = -0.135162413275E+04 energy without entropy= -0.135162413275E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3206049E-05 (-0.2958914E-05) number of electron 1120.0000002 magnetization augmentation part 70.0694644 magnetization free energy = -0.135162412954E+04 energy without entropy= -0.135162412954E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2742 2 -42.6882 3 -43.2742 4 -42.7558 5 -42.8237 6 -42.8847 7 -42.6418 8 -42.6882 9 -42.5992 10 -42.7558 11 -42.8237 12 -42.9338 13 -42.8847 14 -42.6418 15 -42.5992 16 -42.9338 17 -98.0169 18 -98.7454 19 -98.6636 20 -98.1569 21 -98.0169 22 -98.4693 23 -98.7267 24 -98.7454 25 -98.6636 26 -98.1569 27 -98.6310 28 -98.4693 29 -98.7267 30 -98.4960 31 -98.6310 32 -98.4960 33 -77.6216 34 -77.8372 35 -77.8509 36 -77.1595 37 -78.7584 38 -77.6216 39 -78.0461 40 -78.3954 41 -78.2608 42 -78.3938 43 -77.6906 44 -78.2520 45 -78.3031 46 -77.4819 47 -78.3459 48 -77.9664 49 -77.9807 50 -77.8372 51 -78.2083 52 -78.2908 53 -77.8509 54 -78.1176 55 -78.4958 56 -78.2856 57 -78.2609 58 -77.8244 59 -77.1595 60 -77.7895 61 -78.0470 62 -78.5076 63 -78.5396 64 -78.8094 65 -78.6536 66 -78.8341 67 -78.3862 68 -78.1649 69 -78.7584 70 -78.7457 71 -79.1013 72 -78.5316 73 -78.6715 74 -78.9340 75 -78.1821 76 -78.0461 77 -78.3954 78 -78.0874 79 -78.2608 80 -78.3938 81 -77.6906 82 -78.2758 83 -78.2520 84 -78.3031 85 -77.4819 86 -78.1467 87 -78.3459 88 -77.9664 89 -77.9807 90 -78.1368 91 -78.2083 92 -78.2908 93 -78.1123 94 -78.1176 95 -78.4958 96 -78.2079 97 -78.2856 98 -78.2609 99 -77.8244 100 -78.1379 101 -77.7895 102 -78.0470 103 -77.8406 104 -78.5076 105 -78.7850 106 -78.1418 107 -78.9154 108 -78.5396 109 -78.8094 110 -78.6536 111 -78.7385 112 -78.8341 113 -78.3862 114 -78.1649 115 -78.8660 116 -78.7457 117 -79.1013 118 -79.1906 119 -78.5316 120 -78.6715 121 -78.9340 122 -78.6377 123 -78.1821 124 -78.5444 125 -78.0874 126 -78.2758 127 -78.1467 128 -78.1368 129 -78.1123 130 -78.2079 131 -78.1379 132 -77.8406 133 -78.7850 134 -78.1418 135 -78.9154 136 -78.7385 137 -78.8660 138 -79.1906 139 -78.6377 140 -78.5444 141 -42.5283 142 -42.0331 143 -41.8439 144 -42.1673 145 -41.8013 146 -42.1186 147 -41.5150 148 -41.5711 149 -42.2949 150 -42.4158 151 -41.9339 152 -41.8228 153 -41.7943 154 -42.2125 155 -41.7459 156 -41.2411 157 -42.5283 158 -42.0561 159 -42.3399 160 -42.0331 161 -42.0129 162 -42.3625 163 -41.5435 164 -42.1262 165 -42.8909 166 -42.1103 167 -42.0824 168 -41.8837 169 -41.6516 170 -42.3066 171 -41.8439 172 -42.5864 173 -42.1673 174 -42.2052 175 -41.3691 176 -43.0736 177 -41.5442 178 -40.9183 179 -41.8013 180 -42.1186 181 -41.5150 182 -41.8433 183 -41.5711 184 -42.2949 185 -42.4158 186 -42.2907 187 -41.9339 188 -41.8228 189 -41.7943 190 -42.2325 191 -42.2125 192 -41.7459 193 -41.2411 194 -41.7610 195 -42.0561 196 -42.3399 197 -42.6219 198 -42.0129 199 -42.3625 200 -42.8387 201 -41.5435 202 -42.1262 203 -42.8909 204 -42.1815 205 -42.1103 206 -42.0824 207 -41.8837 208 -41.9013 209 -41.6516 210 -42.1475 211 -42.3066 212 -42.1617 213 -42.5864 214 -42.2052 215 -41.3691 216 -43.0736 217 -41.5442 218 -40.9183 219 -41.8433 220 -42.2907 221 -42.2325 222 -41.7610 223 -42.6219 224 -42.8387 225 -42.1815 226 -41.9013 227 -42.1475 228 -42.1617 229 -39.1308 230 -38.5085 231 -38.7604 232 -38.6501 233 -38.8022 234 -39.1308 235 -38.9913 236 -38.5085 237 -38.7352 238 -38.7604 239 -38.6501 240 -38.8022 241 -38.8226 242 -38.9913 243 -38.7352 244 -38.8226 245 -96.4938 246 -96.2814 247 -97.0204 248 -96.6366 249 -96.7397 250 -96.4938 251 -97.3482 252 -96.2814 253 -97.1769 254 -97.0204 255 -96.6366 256 -96.7397 257 -96.2229 258 -97.3482 259 -97.1769 260 -96.2229 E-fermi : -3.3167 XC(G=0): -4.1910 alpha+bet : -3.4415 Fermi energy: -3.3167118933 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8372 2.00000 2 -31.8372 2.00000 3 -31.7125 2.00000 4 -31.7125 2.00000 5 -31.5513 2.00000 6 -31.5513 2.00000 7 -31.5312 2.00000 8 -31.5312 2.00000 9 -31.4856 2.00000 10 -31.4856 2.00000 11 -31.4709 2.00000 12 -31.4709 2.00000 13 -31.3690 2.00000 14 -31.3690 2.00000 15 -31.2294 2.00000 16 -31.2294 2.00000 17 -27.1525 2.00000 18 -27.1525 2.00000 19 -27.1508 2.00000 20 -27.1508 2.00000 21 -27.0028 2.00000 22 -27.0028 2.00000 23 -26.9865 2.00000 24 -26.9865 2.00000 25 -26.9176 2.00000 26 -26.9176 2.00000 27 -26.8141 2.00000 28 -26.8141 2.00000 29 -26.5004 2.00000 30 -26.5003 2.00000 31 -26.3635 2.00000 32 -26.3635 2.00000 33 -23.8678 2.00000 34 -23.8678 2.00000 35 -23.7270 2.00000 36 -23.7270 2.00000 37 -23.6571 2.00000 38 -23.6569 2.00000 39 -23.6312 2.00000 40 -23.6308 2.00000 41 -23.6245 2.00000 42 -23.6244 2.00000 43 -23.4869 2.00000 44 -23.4865 2.00000 45 -23.4792 2.00000 46 -23.4789 2.00000 47 -23.4091 2.00000 48 -23.4079 2.00000 49 -23.3911 2.00000 50 -23.3901 2.00000 51 -23.3651 2.00000 52 -23.3644 2.00000 53 -23.3231 2.00000 54 -23.3220 2.00000 55 -23.2981 2.00000 56 -23.2969 2.00000 57 -23.2687 2.00000 58 -23.2684 2.00000 59 -23.2473 2.00000 60 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17.65410 8.81158 0.031739 0.006872 -0.008356 2.61207 5.39679 19.72231 0.024342 0.008396 -0.005380 1.89825 8.38696 17.94035 0.017791 -0.025835 -0.013762 6.37939 17.29743 8.26324 -0.011357 0.022516 0.009034 1.42248 5.25585 20.68689 0.002262 0.015563 0.016238 8.57696 0.52608 10.63675 -0.006212 0.012433 0.004267 7.54903 10.75793 13.39548 -0.038995 -0.026900 -0.000312 -1.02958 15.14146 11.26860 0.030959 0.026449 -0.004049 7.01158 0.26871 10.61638 0.027195 0.007219 -0.019893 6.02367 10.90471 13.58205 0.015453 -0.011674 -0.005841 -0.19152 14.43885 12.44826 0.020365 0.029339 -0.001278 1.06836 8.50838 11.79176 -0.015980 0.021287 0.007783 6.71104 17.02232 13.83134 0.001864 0.003340 0.004472 0.64768 1.10634 21.18199 -0.013878 -0.037116 0.009881 1.14577 8.35205 13.35193 0.016975 0.001809 -0.001730 6.31014 16.94953 12.31046 0.000195 0.004291 0.000855 0.97857 2.51955 20.61480 0.003985 0.033604 -0.025665 2.10267 8.22133 8.94987 0.004393 -0.002277 0.005845 2.56844 7.17896 7.85831 0.009024 0.001862 0.002415 0.57635 24.32413 11.66847 0.011876 -0.009132 -0.010872 5.76472 14.27294 13.74607 0.003345 -0.002839 0.011176 0.25576 24.46917 13.19622 -0.016156 -0.010454 0.005509 6.29438 12.79185 13.75224 -0.005281 0.008162 -0.015182 5.07674 19.38910 18.37720 -0.002883 -0.046825 0.057514 -0.00981 21.39282 20.02175 -0.020533 0.017348 0.008562 5.01356 20.99855 18.48133 -0.006778 -0.062143 -0.007594 0.35303 19.79405 19.86649 0.012912 0.002539 -0.009353 5.89982 19.86979 11.26129 0.002548 -0.026110 -0.000988 1.85826 5.51174 14.06006 -0.001380 0.019525 -0.003133 6.12696 13.12138 20.49080 0.005425 0.021979 -0.011049 0.66739 14.90019 17.74617 -0.005240 0.015486 -0.017984 6.62304 21.14585 11.85206 0.017465 0.000090 0.013990 1.12072 4.19887 13.59672 -0.021092 -0.008137 0.006678 6.55241 14.64100 20.94235 -0.006909 -0.024652 -0.013690 -0.17393 14.31433 16.52216 0.020687 0.005501 0.017818 1.59068 20.48586 16.68839 0.025468 0.029300 -0.001162 6.02425 4.92114 8.81158 0.031739 0.006872 -0.008356 1.55752 18.12975 19.72231 0.024342 0.008396 -0.005380 4.31005 9.35660 17.49787 0.008864 0.045173 -0.011318 0.84369 21.11991 17.94035 0.017791 -0.025835 -0.013762 7.43394 4.56447 8.26324 -0.011357 0.022516 0.009034 0.36792 17.98880 20.68689 0.002262 0.015563 0.016238 5.12921 10.37230 18.39065 -0.000170 -0.009108 0.055941 6.49447 23.49088 13.39548 -0.038995 -0.026900 -0.000312 0.02498 2.40850 11.26860 0.030959 0.026449 -0.004049 -0.41313 11.63991 15.44886 -0.008617 -0.008603 -0.028011 4.96912 23.63766 13.58205 0.015453 -0.011674 -0.005841 0.86304 1.70589 12.44826 0.020365 0.029339 -0.001278 0.80353 12.59312 15.15548 -0.027929 -0.005583 -0.027499 0.01380 21.24133 11.79176 -0.015980 0.021287 0.007783 7.76560 4.28937 13.83134 0.001864 0.003340 0.004472 -0.40688 13.83930 21.18199 -0.013878 -0.037116 0.009881 6.63574 14.58511 16.78082 -0.002367 -0.007818 -0.008181 0.09121 21.08500 13.35193 0.016975 0.001809 -0.001730 7.36469 4.21658 12.31046 0.000195 0.004291 0.000855 -0.07599 15.25251 20.61480 0.003985 0.033604 -0.025665 6.25532 13.07153 17.00230 0.013535 0.001320 0.003368 1.04811 20.95428 8.94987 0.004393 -0.002277 0.005845 5.06312 17.56892 16.91416 -0.025955 0.018562 -0.010605 1.51388 19.91191 7.85831 0.009024 0.001862 0.002415 3.61664 18.07273 17.28621 0.020273 0.006831 -0.012815 6.81928 1.53999 13.74607 0.003345 -0.002839 0.011176 7.34894 0.05889 13.75224 -0.005281 0.008162 -0.015182 6.13130 6.65614 18.37720 -0.002883 -0.046825 0.057514 1.04475 8.65987 20.02175 -0.020533 0.017348 0.008562 6.06812 8.26559 18.48133 -0.006778 -0.062143 -0.007594 1.40759 7.06109 19.86649 0.012912 0.002539 -0.009353 1.72195 2.16724 17.74617 -0.005240 0.015486 -0.017984 0.88063 1.58138 16.52216 0.020687 0.005501 0.017818 3.25549 22.08955 17.49787 0.008864 0.045173 -0.011318 4.07465 23.10525 18.39065 -0.000170 -0.009108 0.055941 -1.46769 24.37287 15.44886 -0.008617 -0.008603 -0.028011 -0.25103 25.32608 15.15548 -0.027929 -0.005583 -0.027499 7.69030 1.85216 16.78082 -0.002367 -0.007818 -0.008181 7.30988 0.33857 17.00230 0.013535 0.001320 0.003368 6.11768 4.83596 16.91416 -0.025955 0.018562 -0.010605 4.67120 5.33977 17.28621 0.020273 0.006831 -0.012815 8.83389 7.92640 9.20008 -0.005067 -0.001584 0.005555 4.72647 9.94206 10.29807 0.004489 0.004144 -0.003498 5.82933 6.64532 14.15225 -0.008132 0.007378 -0.019724 1.89090 19.03502 11.15633 -0.010527 -0.003244 0.005058 5.84692 2.60335 18.85781 0.002695 0.025039 -0.013918 7.77933 20.65935 9.20008 -0.005067 -0.001584 0.005555 -0.77279 17.40518 16.67576 -0.008298 0.007479 0.011461 3.67192 22.67501 10.29807 0.004489 0.004144 -0.003498 2.80751 15.71649 15.36883 -0.000839 -0.025014 -0.008767 4.77477 19.37827 14.15225 -0.008132 0.007378 -0.019724 2.94546 6.30206 11.15633 -0.010527 -0.003244 0.005058 4.79236 15.33630 18.85781 0.002695 0.025039 -0.013918 1.91848 12.67947 19.01471 -0.007488 -0.016589 -0.019790 0.28177 4.67223 16.67576 -0.008298 0.007479 0.011461 3.86207 2.98353 15.36883 -0.000839 -0.025014 -0.008767 0.86392 25.41243 19.01471 -0.007488 -0.016589 -0.019790 1.62636 9.73604 10.33451 -0.000528 -0.011009 0.004749 7.70222 10.32649 11.22199 0.013253 -0.009383 0.011664 3.04874 6.02617 15.69789 -0.015234 0.011023 -0.019247 4.65645 19.66916 9.64394 -0.004402 0.008160 -0.011018 2.90542 3.54502 18.41628 -0.017150 0.013359 -0.017544 0.57180 22.46899 10.33451 -0.000528 -0.011009 0.004749 5.96510 16.19476 15.56875 0.008745 0.013058 -0.004224 6.64766 23.05945 11.22199 0.013253 -0.009383 0.011664 -0.15208 14.98155 14.52341 -0.005467 -0.021958 0.024873 1.99418 18.75913 15.69789 -0.015234 0.011023 -0.019247 5.71101 6.93621 9.64394 -0.004402 0.008160 -0.011018 1.85087 16.27798 18.41628 -0.017150 0.013359 -0.017544 4.73084 11.86027 19.84346 -0.007701 -0.002862 0.008220 7.01966 3.46181 15.56875 0.008745 0.013058 -0.004224 0.90248 2.24860 14.52341 -0.005467 -0.021958 0.024873 3.67628 24.59323 19.84346 -0.007701 -0.002862 0.008220 ----------------------------------------------------------------------------------- total drift: 0.008661 0.044478 -0.003824 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3662915875 eV energy without entropy= -1372.3662915875 energy(sigma->0) = -1372.36629159 d Force = 0.4695183E-02[ 0.337E-02, 0.602E-02] d Energy = 0.4657555E-02 0.376E-04 d Force =-0.7290735E+01[-0.729E+01,-0.729E+01] d Ewald =-0.7290735E+01-0.129E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004658 1 .order -0.004695 -0.006015 -0.003375 (g-gl).g = 0.853E-02 g.g = 0.234E-01 gl.gl = 0.460E-01 g(Force) = 0.234E-01 g(Stress)= 0.000E+00 ortho = 0.168E-02 gamma = 0.18535 trial = 0.25357 opt step = 0.57769 (harmonic = 0.57769) maximal distance =0.00292268 next E = -1372.368486 (d E = -0.00685) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7528049E-03 (-0.6561345E-01) number of electron 1120.0000003 magnetization augmentation part 70.0748631 magnetization free energy = -0.135162488555E+04 energy without entropy= -0.135162488555E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1444589E-02 (-0.1808041E-02) number of electron 1120.0000003 magnetization augmentation part 70.0746970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 1.0187 free energy = -0.135162633014E+04 energy without entropy= -0.135162633014E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1605650E-03 (-0.5583728E-04) number of electron 1120.0000003 magnetization augmentation part 70.0744069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 1.0555 1.6955 free energy = -0.135162616958E+04 energy without entropy= -0.135162616958E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3689634E-04 (-0.2931182E-04) number of electron 1120.0000003 magnetization augmentation part 70.0745818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 2.0788 0.9960 0.9960 free energy = -0.135162613268E+04 energy without entropy= -0.135162613268E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4447211E-05 (-0.5157855E-05) number of electron 1120.0000003 magnetization augmentation part 70.0745818 magnetization free energy = -0.135162612823E+04 energy without entropy= -0.135162612823E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2727 2 -42.6890 3 -43.2727 4 -42.7568 5 -42.8271 6 -42.8874 7 -42.6374 8 -42.6890 9 -42.5969 10 -42.7568 11 -42.8271 12 -42.9304 13 -42.8874 14 -42.6374 15 -42.5969 16 -42.9304 17 -98.0145 18 -98.7450 19 -98.6638 20 -98.1561 21 -98.0145 22 -98.4679 23 -98.7268 24 -98.7450 25 -98.6638 26 -98.1561 27 -98.6295 28 -98.4679 29 -98.7268 30 -98.4915 31 -98.6295 32 -98.4915 33 -77.6224 34 -77.8439 35 -77.8375 36 -77.1566 37 -78.7661 38 -77.6224 39 -78.0395 40 -78.3929 41 -78.2705 42 -78.3987 43 -77.7022 44 -78.2432 45 -78.3031 46 -77.4808 47 -78.3512 48 -77.9594 49 -77.9768 50 -77.8439 51 -78.2019 52 -78.2876 53 -77.8375 54 -78.1157 55 -78.4952 56 -78.2778 57 -78.2665 58 -77.8172 59 -77.1566 60 -77.8000 61 -78.0526 62 -78.5021 63 -78.5388 64 -78.8086 65 -78.6543 66 -78.8350 67 -78.3884 68 -78.1712 69 -78.7661 70 -78.7457 71 -79.1046 72 -78.5341 73 -78.6717 74 -78.9302 75 -78.1830 76 -78.0395 77 -78.3929 78 -78.0856 79 -78.2705 80 -78.3987 81 -77.7022 82 -78.2709 83 -78.2432 84 -78.3031 85 -77.4808 86 -78.1477 87 -78.3512 88 -77.9594 89 -77.9768 90 -78.1431 91 -78.2019 92 -78.2876 93 -78.1002 94 -78.1157 95 -78.4952 96 -78.2075 97 -78.2778 98 -78.2665 99 -77.8172 100 -78.1308 101 -77.8000 102 -78.0526 103 -77.8368 104 -78.5021 105 -78.7857 106 -78.1411 107 -78.9190 108 -78.5388 109 -78.8086 110 -78.6543 111 -78.7424 112 -78.8350 113 -78.3884 114 -78.1712 115 -78.8695 116 -78.7457 117 -79.1046 118 -79.1920 119 -78.5341 120 -78.6717 121 -78.9302 122 -78.6367 123 -78.1830 124 -78.5450 125 -78.0856 126 -78.2709 127 -78.1477 128 -78.1431 129 -78.1002 130 -78.2075 131 -78.1308 132 -77.8368 133 -78.7857 134 -78.1411 135 -78.9190 136 -78.7424 137 -78.8695 138 -79.1920 139 -78.6367 140 -78.5450 141 -42.5327 142 -42.0466 143 -41.8159 144 -42.1694 145 -41.7943 146 -42.1157 147 -41.5207 148 -41.5674 149 -42.2972 150 -42.4201 151 -41.9373 152 -41.8208 153 -41.8100 154 -42.2097 155 -41.7517 156 -41.2488 157 -42.5327 158 -42.0589 159 -42.3439 160 -42.0466 161 -42.0133 162 -42.3630 163 -41.5455 164 -42.1317 165 -42.9028 166 -42.1184 167 -42.0805 168 -41.8707 169 -41.6520 170 -42.3049 171 -41.8159 172 -42.5947 173 -42.1694 174 -42.2132 175 -41.3699 176 -43.0912 177 -41.5415 178 -40.9224 179 -41.7943 180 -42.1157 181 -41.5207 182 -41.8621 183 -41.5674 184 -42.2972 185 -42.4201 186 -42.3031 187 -41.9373 188 -41.8208 189 -41.8100 190 -42.2397 191 -42.2097 192 -41.7517 193 -41.2488 194 -41.7748 195 -42.0589 196 -42.3439 197 -42.6409 198 -42.0133 199 -42.3630 200 -42.8447 201 -41.5455 202 -42.1317 203 -42.9028 204 -42.1801 205 -42.1184 206 -42.0805 207 -41.8707 208 -41.8989 209 -41.6520 210 -42.1470 211 -42.3049 212 -42.1612 213 -42.5947 214 -42.2132 215 -41.3699 216 -43.0912 217 -41.5415 218 -40.9224 219 -41.8621 220 -42.3031 221 -42.2397 222 -41.7748 223 -42.6409 224 -42.8447 225 -42.1801 226 -41.8989 227 -42.1470 228 -42.1612 229 -39.1314 230 -38.5108 231 -38.7601 232 -38.6530 233 -38.8005 234 -39.1314 235 -38.9888 236 -38.5108 237 -38.7340 238 -38.7601 239 -38.6530 240 -38.8005 241 -38.8209 242 -38.9888 243 -38.7340 244 -38.8209 245 -96.4967 246 -96.2828 247 -97.0206 248 -96.6394 249 -96.7362 250 -96.4967 251 -97.3458 252 -96.2828 253 -97.1755 254 -97.0206 255 -96.6394 256 -96.7362 257 -96.2190 258 -97.3458 259 -97.1755 260 -96.2190 E-fermi : -3.3176 XC(G=0): -4.1901 alpha+bet : -3.4415 Fermi energy: -3.3175902357 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8378 2.00000 2 -31.8378 2.00000 3 -31.7100 2.00000 4 -31.7100 2.00000 5 -31.5496 2.00000 6 -31.5496 2.00000 7 -31.5295 2.00000 8 -31.5294 2.00000 9 -31.4854 2.00000 10 -31.4854 2.00000 11 -31.4697 2.00000 12 -31.4697 2.00000 13 -31.3719 2.00000 14 -31.3719 2.00000 15 -31.2317 2.00000 16 -31.2317 2.00000 17 -27.1521 2.00000 18 -27.1521 2.00000 19 -27.1487 2.00000 20 -27.1487 2.00000 21 -27.0072 2.00000 22 -27.0072 2.00000 23 -26.9870 2.00000 24 -26.9870 2.00000 25 -26.9140 2.00000 26 -26.9140 2.00000 27 -26.8157 2.00000 28 -26.8157 2.00000 29 -26.5047 2.00000 30 -26.5047 2.00000 31 -26.3601 2.00000 32 -26.3601 2.00000 33 -23.8765 2.00000 34 -23.8764 2.00000 35 -23.7305 2.00000 36 -23.7305 2.00000 37 -23.6546 2.00000 38 -23.6543 2.00000 39 -23.6362 2.00000 40 -23.6356 2.00000 41 -23.6304 2.00000 42 -23.6303 2.00000 43 -23.4956 2.00000 44 -23.4952 2.00000 45 -23.4789 2.00000 46 -23.4786 2.00000 47 -23.4161 2.00000 48 -23.4151 2.00000 49 -23.3974 2.00000 50 -23.3966 2.00000 51 -23.3671 2.00000 52 -23.3666 2.00000 53 -23.3267 2.00000 54 -23.3253 2.00000 55 -23.3025 2.00000 56 -23.3009 2.00000 57 -23.2723 2.00000 58 -23.2721 2.00000 59 -23.2495 2.00000 60 -23.2493 2.00000 61 -23.1934 2.00000 62 -23.1932 2.00000 63 -23.1851 2.00000 64 -23.1849 2.00000 65 -23.1502 2.00000 66 -23.1501 2.00000 67 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0.024053 -0.018940 -0.022976 6.37879 17.29779 8.26357 0.010981 0.025974 0.002666 1.42268 5.25666 20.68695 0.009814 0.017523 0.010841 8.57746 0.52743 10.63704 -0.008973 0.015215 0.001258 7.54841 10.75718 13.39666 -0.028868 -0.027405 -0.002540 -1.02929 15.14238 11.26890 0.030643 0.024074 -0.003455 7.01294 0.26883 10.61592 0.013550 -0.002919 -0.011790 6.02404 10.90401 13.58201 0.005842 -0.009966 -0.002112 -0.19167 14.43935 12.44854 0.021149 0.028771 -0.004345 1.06840 8.50805 11.79218 -0.016214 0.020295 0.008967 6.71096 17.02237 13.83129 -0.002701 -0.006080 0.022797 0.64780 1.10637 21.18156 -0.039501 -0.054723 0.057433 1.14646 8.35149 13.35190 0.023160 0.012504 0.016592 6.31022 16.94933 12.31029 0.002840 0.007175 0.008791 0.97912 2.52092 20.61410 0.003782 -0.019787 -0.025990 2.10264 8.22111 8.95028 0.003865 -0.005553 0.004134 2.56873 7.17906 7.85839 0.002781 0.002598 0.009956 0.57671 24.32326 11.66748 0.023739 0.042484 0.058711 5.76514 14.27219 13.74620 0.005048 0.023775 0.027366 0.25586 24.46943 13.19600 -0.025299 -0.020588 0.023236 6.29414 12.79158 13.75182 0.012137 -0.009156 0.001091 5.07695 19.38891 18.37884 -0.002709 -0.051738 0.053700 -0.01036 21.39220 20.02118 -0.006830 0.063869 0.043301 5.01394 20.99810 18.48124 -0.002609 -0.068639 -0.003335 0.35380 19.79421 19.86561 0.014038 0.004374 -0.007164 5.89979 19.86937 11.26101 0.019215 -0.015503 0.015451 1.85822 5.51204 14.06015 -0.006413 0.011929 -0.006102 6.12765 13.12140 20.48942 -0.008733 0.005099 -0.012269 0.66703 14.90005 17.74614 0.025883 0.053759 -0.005109 6.62344 21.14629 11.85224 0.015262 -0.010395 0.013072 1.11997 4.19858 13.59729 -0.019326 -0.016055 0.012467 6.55167 14.63986 20.94161 -0.007563 -0.012252 -0.008840 -0.17315 14.31438 16.52328 0.013027 0.011307 -0.015881 1.59037 20.48636 16.68817 0.030334 0.022324 -0.008894 6.02449 4.92139 8.81146 0.034101 -0.006925 -0.011246 1.55838 18.13064 19.72302 0.043564 -0.017631 -0.035291 4.30987 9.35552 17.49948 -0.012395 0.036609 -0.020179 0.84475 21.12002 17.94048 0.024053 -0.018940 -0.022976 7.43335 4.56483 8.26357 0.010981 0.025974 0.002666 0.36812 17.98961 20.68695 0.009814 0.017523 0.010841 5.13021 10.36889 18.39153 -0.003142 0.022871 0.080010 6.49385 23.49014 13.39666 -0.028868 -0.027405 -0.002540 0.02527 2.40942 11.26890 0.030643 0.024074 -0.003455 -0.41339 11.63976 15.44699 -0.063842 -0.005757 -0.003145 4.96948 23.63696 13.58201 0.005842 -0.009966 -0.002112 0.86289 1.70639 12.44854 0.021149 0.028771 -0.004345 0.80240 12.59312 15.15446 -0.022729 0.016458 -0.023749 0.01385 21.24100 11.79218 -0.016214 0.020295 0.008967 7.76551 4.28942 13.83129 -0.002701 -0.006080 0.022797 -0.40676 13.83932 21.18156 -0.039501 -0.054723 0.057433 6.63601 14.58463 16.78047 -0.002588 -0.009187 -0.006966 0.09190 21.08445 13.35190 0.023160 0.012504 0.016592 7.36478 4.21638 12.31029 0.002840 0.007175 0.008791 -0.07544 15.25387 20.61410 0.003782 -0.019787 -0.025990 6.25524 13.07110 17.00294 0.015953 0.004362 0.004470 1.04808 20.95407 8.95028 0.003865 -0.005553 0.004134 5.06278 17.57030 16.91379 -0.020423 0.018641 -0.006790 1.51418 19.91202 7.85839 0.002781 0.002598 0.009956 3.61686 18.07309 17.28607 0.020714 0.009396 -0.006413 6.81969 1.53924 13.74620 0.005048 0.023775 0.027366 7.34870 0.05863 13.75182 0.012137 -0.009156 0.001091 6.13151 6.65595 18.37884 -0.002709 -0.051738 0.053700 1.04420 8.65925 20.02118 -0.006830 0.063869 0.043301 6.06850 8.26515 18.48124 -0.002609 -0.068639 -0.003335 1.40836 7.06125 19.86561 0.014038 0.004374 -0.007164 1.72159 2.16710 17.74614 0.025883 0.053759 -0.005109 0.88141 1.58143 16.52328 0.013027 0.011307 -0.015881 3.25531 22.08848 17.49948 -0.012395 0.036609 -0.020179 4.07565 23.10185 18.39153 -0.003142 0.022871 0.080010 -1.46795 24.37272 15.44699 -0.063842 -0.005757 -0.003145 -0.25216 25.32608 15.15446 -0.022729 0.016458 -0.023749 7.69057 1.85168 16.78047 -0.002588 -0.009187 -0.006966 7.30979 0.33814 17.00294 0.015953 0.004362 0.004470 6.11734 4.83734 16.91379 -0.020423 0.018641 -0.006790 4.67141 5.34014 17.28607 0.020714 0.009396 -0.006413 8.83388 7.92630 9.20033 -0.005222 -0.002049 0.004205 4.72636 9.94208 10.29831 0.004814 0.004335 -0.004053 5.82915 6.64533 14.15205 -0.005749 0.008327 -0.017568 1.89079 19.03498 11.15615 -0.010495 -0.003926 0.004354 5.84743 2.60481 18.85655 0.003033 0.023671 -0.013388 7.77932 20.65926 9.20033 -0.005222 -0.002049 0.004205 -0.77314 17.40539 16.67605 -0.009134 0.006356 0.010857 3.67180 22.67504 10.29831 0.004814 0.004335 -0.004053 2.80714 15.71704 15.36849 -0.000478 -0.027778 -0.008164 4.77459 19.37828 14.15205 -0.005749 0.008327 -0.017568 2.94535 6.30202 11.15615 -0.010495 -0.003926 0.004354 4.79287 15.33776 18.85655 0.003033 0.023671 -0.013388 1.91832 12.67934 19.01458 -0.007240 -0.016300 -0.019223 0.28142 4.67244 16.67605 -0.009134 0.006356 0.010857 3.86170 2.98408 15.36849 -0.000478 -0.027778 -0.008164 0.86376 25.41229 19.01458 -0.007240 -0.016300 -0.019223 1.62622 9.73573 10.33480 -0.000526 -0.009677 0.006471 7.70236 10.32655 11.22263 0.012342 -0.009717 0.010896 3.04788 6.02664 15.69755 -0.013809 0.010094 -0.020259 4.65649 19.66949 9.64377 -0.003418 0.006889 -0.009845 2.90537 3.54575 18.41604 -0.013891 0.015455 -0.015457 0.57166 22.46869 10.33480 -0.000526 -0.009677 0.006471 5.96506 16.19519 15.56894 0.007391 0.013150 -0.002981 6.64780 23.05951 11.22263 0.012342 -0.009717 0.010896 -0.15254 14.98126 14.52401 -0.006075 -0.021671 0.021801 1.99332 18.75960 15.69755 -0.013809 0.010094 -0.020259 5.71105 6.93654 9.64377 -0.003418 0.006889 -0.009845 1.85081 16.27870 18.41604 -0.013891 0.015455 -0.015457 4.73160 11.86003 19.84180 -0.010423 -0.003516 0.011273 7.01962 3.46223 15.56894 0.007391 0.013150 -0.002981 0.90202 2.24830 14.52401 -0.006075 -0.021671 0.021801 3.67704 24.59298 19.84180 -0.010423 -0.003516 0.011273 ----------------------------------------------------------------------------------- total drift: 0.006999 0.040210 0.002374 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3684248539 eV energy without entropy= -1372.3684248539 energy(sigma->0) = -1372.36842485 d Force = 0.2180091E-02[ 0.463E-04, 0.431E-02] d Energy = 0.2133266E-02 0.468E-04 d Force =-0.9320026E+01[-0.932E+01,-0.932E+01] d Ewald =-0.9320029E+01 0.356E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.3439629E-02 (-0.4812146E-01) number of electron 1120.0000004 magnetization augmentation part 70.0743771 magnetization free energy = -0.135162957231E+04 energy without entropy= -0.135162957231E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.1008555E-02 (-0.1224495E-02) number of electron 1120.0000004 magnetization augmentation part 70.0748857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 0.9712 free energy = -0.135163058086E+04 energy without entropy= -0.135163058086E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9674032E-04 (-0.3337704E-04) number of electron 1120.0000004 magnetization augmentation part 70.0744921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 1.0303 1.7078 free energy = -0.135163048412E+04 energy without entropy= -0.135163048412E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1742692E-04 (-0.2424860E-04) number of electron 1120.0000004 magnetization augmentation part 70.0742712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 1.8974 0.9455 0.9455 free energy = -0.135163046669E+04 energy without entropy= -0.135163046669E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.7726339E-06 (-0.3595696E-05) number of electron 1120.0000004 magnetization augmentation part 70.0742712 magnetization free energy = -0.135163046592E+04 energy without entropy= -0.135163046592E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2771 2 -42.6894 3 -43.2771 4 -42.7537 5 -42.8285 6 -42.8843 7 -42.6384 8 -42.6894 9 -42.5968 10 -42.7537 11 -42.8285 12 -42.9316 13 -42.8843 14 -42.6384 15 -42.5968 16 -42.9316 17 -98.0140 18 -98.7447 19 -98.6655 20 -98.1541 21 -98.0140 22 -98.4676 23 -98.7264 24 -98.7447 25 -98.6655 26 -98.1541 27 -98.6284 28 -98.4676 29 -98.7264 30 -98.4901 31 -98.6284 32 -98.4901 33 -77.6223 34 -77.8453 35 -77.8327 36 -77.1589 37 -78.7712 38 -77.6223 39 -78.0442 40 -78.3973 41 -78.2666 42 -78.4005 43 -77.6933 44 -78.2480 45 -78.3081 46 -77.4811 47 -78.3460 48 -77.9638 49 -77.9765 50 -77.8453 51 -78.2046 52 -78.2942 53 -77.8327 54 -78.1173 55 -78.4877 56 -78.2800 57 -78.2629 58 -77.8187 59 -77.1589 60 -77.7898 61 -78.0479 62 -78.5013 63 -78.5391 64 -78.8077 65 -78.6562 66 -78.8332 67 -78.3914 68 -78.1705 69 -78.7712 70 -78.7501 71 -79.1097 72 -78.5330 73 -78.6700 74 -78.9251 75 -78.1829 76 -78.0442 77 -78.3973 78 -78.0823 79 -78.2666 80 -78.4005 81 -77.6933 82 -78.2737 83 -78.2480 84 -78.3081 85 -77.4811 86 -78.1450 87 -78.3460 88 -77.9638 89 -77.9765 90 -78.1363 91 -78.2046 92 -78.2942 93 -78.1005 94 -78.1173 95 -78.4877 96 -78.2068 97 -78.2800 98 -78.2629 99 -77.8187 100 -78.1330 101 -77.7898 102 -78.0479 103 -77.8352 104 -78.5013 105 -78.7872 106 -78.1394 107 -78.9168 108 -78.5391 109 -78.8077 110 -78.6562 111 -78.7436 112 -78.8332 113 -78.3914 114 -78.1705 115 -78.8683 116 -78.7501 117 -79.1097 118 -79.1943 119 -78.5330 120 -78.6700 121 -78.9251 122 -78.6384 123 -78.1829 124 -78.5478 125 -78.0823 126 -78.2737 127 -78.1450 128 -78.1363 129 -78.1005 130 -78.2068 131 -78.1330 132 -77.8352 133 -78.7872 134 -78.1394 135 -78.9168 136 -78.7436 137 -78.8683 138 -79.1943 139 -78.6384 140 -78.5478 141 -42.5397 142 -42.0547 143 -41.8209 144 -42.1591 145 -41.7955 146 -42.1144 147 -41.5222 148 -41.5668 149 -42.2961 150 -42.4223 151 -41.9372 152 -41.8240 153 -41.8041 154 -42.2097 155 -41.7535 156 -41.2499 157 -42.5397 158 -42.0643 159 -42.3497 160 -42.0547 161 -42.0171 162 -42.3662 163 -41.5450 164 -42.1292 165 -42.8867 166 -42.1147 167 -42.0801 168 -41.8699 169 -41.6516 170 -42.3057 171 -41.8209 172 -42.5941 173 -42.1591 174 -42.2161 175 -41.3680 176 -43.0801 177 -41.5438 178 -40.9245 179 -41.7955 180 -42.1144 181 -41.5222 182 -41.8629 183 -41.5668 184 -42.2961 185 -42.4223 186 -42.3051 187 -41.9372 188 -41.8240 189 -41.8041 190 -42.2398 191 -42.2097 192 -41.7535 193 -41.2499 194 -41.7702 195 -42.0643 196 -42.3497 197 -42.6431 198 -42.0171 199 -42.3662 200 -42.8501 201 -41.5450 202 -42.1292 203 -42.8867 204 -42.1819 205 -42.1147 206 -42.0801 207 -41.8699 208 -41.9006 209 -41.6516 210 -42.1496 211 -42.3057 212 -42.1654 213 -42.5941 214 -42.2161 215 -41.3680 216 -43.0801 217 -41.5438 218 -40.9245 219 -41.8629 220 -42.3051 221 -42.2398 222 -41.7702 223 -42.6431 224 -42.8501 225 -42.1819 226 -41.9006 227 -42.1496 228 -42.1654 229 -39.1316 230 -38.5114 231 -38.7595 232 -38.6526 233 -38.8012 234 -39.1316 235 -38.9873 236 -38.5114 237 -38.7349 238 -38.7595 239 -38.6526 240 -38.8012 241 -38.8196 242 -38.9873 243 -38.7349 244 -38.8196 245 -96.4958 246 -96.2842 247 -97.0191 248 -96.6393 249 -96.7364 250 -96.4958 251 -97.3461 252 -96.2842 253 -97.1778 254 -97.0191 255 -96.6393 256 -96.7364 257 -96.2181 258 -97.3461 259 -97.1778 260 -96.2181 E-fermi : -3.3184 XC(G=0): -4.1894 alpha+bet : -3.4415 Fermi energy: -3.3183502823 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8380 2.00000 2 -31.8380 2.00000 3 -31.7086 2.00000 4 -31.7086 2.00000 5 -31.5483 2.00000 6 -31.5483 2.00000 7 -31.5300 2.00000 8 -31.5300 2.00000 9 -31.4848 2.00000 10 -31.4848 2.00000 11 -31.4705 2.00000 12 -31.4705 2.00000 13 -31.3715 2.00000 14 -31.3715 2.00000 15 -31.2323 2.00000 16 -31.2323 2.00000 17 -27.1511 2.00000 18 -27.1511 2.00000 19 -27.1474 2.00000 20 -27.1474 2.00000 21 -27.0106 2.00000 22 -27.0106 2.00000 23 -26.9865 2.00000 24 -26.9865 2.00000 25 -26.9126 2.00000 26 -26.9125 2.00000 27 -26.8157 2.00000 28 -26.8157 2.00000 29 -26.5048 2.00000 30 -26.5047 2.00000 31 -26.3583 2.00000 32 -26.3582 2.00000 33 -23.8792 2.00000 34 -23.8792 2.00000 35 -23.7360 2.00000 36 -23.7360 2.00000 37 -23.6470 2.00000 38 -23.6466 2.00000 39 -23.6378 2.00000 40 -23.6374 2.00000 41 -23.6300 2.00000 42 -23.6297 2.00000 43 -23.4942 2.00000 44 -23.4939 2.00000 45 -23.4772 2.00000 46 -23.4769 2.00000 47 -23.4177 2.00000 48 -23.4166 2.00000 49 -23.4030 2.00000 50 -23.4024 2.00000 51 -23.3664 2.00000 52 -23.3660 2.00000 53 -23.3268 2.00000 54 -23.3252 2.00000 55 -23.3045 2.00000 56 -23.3028 2.00000 57 -23.2758 2.00000 58 -23.2756 2.00000 59 -23.2526 2.00000 60 -23.2524 2.00000 61 -23.1958 2.00000 62 -23.1956 2.00000 63 -23.1839 2.00000 64 -23.1837 2.00000 65 -23.1538 2.00000 66 -23.1537 2.00000 67 -23.1323 2.00000 68 -23.1318 2.00000 69 -23.0716 2.00000 70 -23.0713 2.00000 71 -22.9627 2.00000 72 -22.9624 2.00000 73 -22.9479 2.00000 74 -22.9478 2.00000 75 -22.9295 2.00000 76 -22.9282 2.00000 77 -22.9261 2.00000 78 -22.9251 2.00000 79 -22.8777 2.00000 80 -22.8772 2.00000 81 -22.8742 2.00000 82 -22.8732 2.00000 83 -22.8529 2.00000 84 -22.8528 2.00000 85 -22.8309 2.00000 86 -22.8308 2.00000 87 -22.8244 2.00000 88 -22.8243 2.00000 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6.02436 10.90340 13.58195 0.002223 -0.006475 0.003839 -0.19153 14.44003 12.44869 0.020031 0.027463 -0.005367 1.06825 8.50805 11.79257 -0.015671 0.019095 0.006754 6.71086 17.02234 13.83152 -0.003281 -0.004761 0.017158 0.64743 1.10576 21.18192 -0.017893 -0.021462 0.020202 1.14721 8.35125 13.35207 0.019949 0.005779 0.009129 6.31032 16.94928 12.31027 -0.005168 0.002070 0.004677 0.97955 2.52165 20.61331 -0.003221 -0.004958 -0.012160 2.10266 8.22089 8.95062 0.003520 -0.005889 0.003971 2.56897 7.17917 7.85855 0.004485 0.002325 0.007782 0.57724 24.32315 11.66746 0.018779 0.028704 0.040045 5.76549 14.27194 13.74660 0.004182 0.019113 0.023702 0.25564 24.46937 13.19611 -0.008005 -0.004486 -0.006522 6.29412 12.79129 13.75153 0.015233 -0.013100 0.004187 5.07707 19.38818 18.38062 0.000837 -0.048393 0.053071 -0.01083 21.39250 20.02127 -0.012381 0.030265 0.019469 5.01418 20.99699 18.48114 -0.007222 -0.057053 -0.006034 0.35451 19.79437 19.86490 0.017895 -0.003513 -0.001693 5.90000 19.86889 11.26100 0.017681 -0.010756 0.014033 1.85812 5.51240 14.06014 -0.005754 0.007795 -0.003378 6.12804 13.12148 20.48830 -0.008597 -0.002034 -0.014179 0.66707 14.90057 17.74605 0.026721 0.053069 0.000763 6.62390 21.14648 11.85251 0.011174 -0.014591 0.009829 1.11921 4.19819 13.59783 -0.015523 -0.007989 0.014487 6.55107 14.63892 20.94099 -0.002370 -0.006695 -0.007613 -0.17245 14.31455 16.52388 0.008943 0.008766 -0.020390 1.59050 20.48698 16.68791 0.031766 0.020484 -0.012852 6.02506 4.92149 8.81125 0.024371 -0.006167 -0.006708 1.55949 18.13107 19.72311 0.027796 -0.006936 -0.018089 4.30961 9.35519 17.50039 -0.017886 0.032659 -0.024455 0.84577 21.11988 17.94031 0.017327 -0.016863 -0.017038 7.43305 4.56538 8.26383 0.009368 0.017490 0.001570 0.36838 17.99039 20.68712 0.003042 0.009151 0.010380 5.13088 10.36675 18.39308 0.000301 0.019277 0.070575 6.49308 23.48930 13.39747 -0.015698 -0.028164 -0.007411 0.02583 2.41035 11.26907 0.021694 0.026932 -0.004228 -0.41432 11.63959 15.44563 -0.057506 -0.003984 -0.005287 4.96981 23.63635 13.58195 0.002223 -0.006475 0.003839 0.86303 1.70707 12.44869 0.020031 0.027463 -0.005367 0.80133 12.59331 15.15347 -0.018860 0.031331 -0.020709 0.01369 21.24101 11.79257 -0.015671 0.019095 0.006754 7.76542 4.28938 13.83152 -0.003281 -0.004761 0.017158 -0.40713 13.83871 21.18192 -0.017893 -0.021462 0.020202 6.63618 14.58418 16.78014 -0.002481 -0.007918 -0.007958 0.09265 21.08420 13.35207 0.019949 0.005779 0.009129 7.36488 4.21632 12.31027 -0.005168 0.002070 0.004677 -0.07501 15.25461 20.61331 -0.003221 -0.004958 -0.012160 6.25536 13.07084 17.00344 0.012970 0.000546 0.002318 1.04811 20.95385 8.95062 0.003520 -0.005889 0.003971 5.06230 17.57149 16.91346 -0.013056 0.017737 -0.005474 1.51441 19.91212 7.85855 0.004485 0.002325 0.007782 3.61725 18.07346 17.28590 0.009598 0.013338 -0.004503 6.82005 1.53898 13.74660 0.004182 0.019113 0.023702 7.34868 0.05833 13.75153 0.015233 -0.013100 0.004187 6.13163 6.65522 18.38062 0.000837 -0.048393 0.053071 1.04373 8.65955 20.02127 -0.012381 0.030265 0.019469 6.06874 8.26404 18.48114 -0.007222 -0.057053 -0.006034 1.40907 7.06141 19.86490 0.017895 -0.003513 -0.001693 1.72163 2.16762 17.74605 0.026721 0.053069 0.000763 0.88210 1.58159 16.52388 0.008943 0.008766 -0.020390 3.25505 22.08814 17.50039 -0.017886 0.032659 -0.024455 4.07633 23.09971 18.39308 0.000301 0.019277 0.070575 -1.46888 24.37255 15.44563 -0.057506 -0.003984 -0.005287 -0.25322 25.32627 15.15347 -0.018860 0.031331 -0.020709 7.69073 1.85123 16.78014 -0.002481 -0.007918 -0.007958 7.30992 0.33789 17.00344 0.012970 0.000546 0.002318 6.11686 4.83853 16.91346 -0.013056 0.017737 -0.005474 4.67181 5.34050 17.28590 0.009598 0.013338 -0.004503 8.83381 7.92621 9.20055 -0.004742 -0.001528 0.004180 4.72634 9.94215 10.29843 0.004662 0.002465 -0.003387 5.82895 6.64543 14.15170 -0.007808 0.007996 -0.018999 1.89059 19.03490 11.15607 -0.010030 -0.002556 0.005143 5.84783 2.60611 18.85551 0.002065 0.021072 -0.014238 7.77925 20.65916 9.20055 -0.004742 -0.001528 0.004180 -0.77349 17.40561 16.67637 -0.008332 0.007545 0.010031 3.67178 22.67511 10.29843 0.004662 0.002465 -0.003387 2.80687 15.71711 15.36816 0.000292 -0.027094 -0.007970 4.77439 19.37838 14.15170 -0.007808 0.007996 -0.018999 2.94514 6.30195 11.15607 -0.010030 -0.002556 0.005143 4.79327 15.33906 18.85551 0.002065 0.021072 -0.014238 1.91813 12.67905 19.01426 -0.006551 -0.015607 -0.018344 0.28107 4.67266 16.67637 -0.008332 0.007545 0.010031 3.86142 2.98415 15.36816 0.000292 -0.027094 -0.007970 0.86357 25.41200 19.01426 -0.006551 -0.015607 -0.018344 1.62611 9.73541 10.33507 -0.000590 -0.009415 0.005258 7.70260 10.32648 11.22322 0.012169 -0.008850 0.012075 3.04712 6.02709 15.69707 -0.011323 0.009205 -0.019618 4.65647 19.66981 9.64354 -0.002639 0.005531 -0.010550 2.90517 3.54644 18.41570 -0.011878 0.016836 -0.015639 0.57155 22.46836 10.33507 -0.000590 -0.009415 0.005258 5.96512 16.19564 15.56904 0.005725 0.012252 -0.001501 6.64804 23.05943 11.22322 0.012169 -0.008850 0.012075 -0.15293 14.98080 14.52468 -0.005178 -0.021661 0.019092 1.99256 18.76004 15.69707 -0.011323 0.009205 -0.019618 5.71103 6.93685 9.64354 -0.002639 0.005531 -0.010550 1.85061 16.27939 18.41570 -0.011878 0.016836 -0.015639 4.73202 11.85982 19.84077 -0.010813 -0.004971 0.012591 7.01968 3.46269 15.56904 0.005725 0.012252 -0.001501 0.90163 2.24784 14.52468 -0.005178 -0.021661 0.019092 3.67746 24.59277 19.84077 -0.010813 -0.004971 0.012591 ----------------------------------------------------------------------------------- total drift: 0.002731 0.034977 -0.002658 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3726766637 eV energy without entropy= -1372.3726766637 energy(sigma->0) = -1372.37267666 d Force = 0.4277633E-02[ 0.325E-02, 0.531E-02] d Energy = 0.4251810E-02 0.258E-04 d Force =-0.3754332E+01[-0.375E+01,-0.376E+01] d Ewald =-0.3754334E+01 0.205E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004252 1 .order -0.004278 -0.005306 -0.003249 (g-gl).g = 0.224E-01 g.g = 0.220E-01 gl.gl = 0.234E-01 g(Force) = 0.220E-01 g(Stress)= 0.000E+00 ortho = 0.143E-03 gamma = 0.95542 trial = 0.23948 opt step = 0.61775 (harmonic = 0.61775) maximal distance =0.00458640 next E = -1372.375269 (d E = -0.00684) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4539927E-03 (-0.1200883E+00) number of electron 1120.0000006 magnetization augmentation part 70.0742598 magnetization free energy = -0.135163092069E+04 energy without entropy= -0.135163092069E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.2501458E-02 (-0.3052554E-02) number of electron 1120.0000006 magnetization augmentation part 70.0751424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9685 0.9685 free energy = -0.135163342215E+04 energy without entropy= -0.135163342215E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.2542344E-03 (-0.8444682E-04) number of electron 1120.0000006 magnetization augmentation part 70.0744583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 1.0302 1.7061 free energy = -0.135163316791E+04 energy without entropy= -0.135163316791E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5971832E-04 (-0.6155915E-04) number of electron 1120.0000006 magnetization augmentation part 70.0740790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 1.9078 0.9421 0.9421 free energy = -0.135163310819E+04 energy without entropy= -0.135163310819E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5738373E-05 (-0.9790466E-05) number of electron 1120.0000006 magnetization augmentation part 70.0740790 magnetization free energy = -0.135163310245E+04 energy without entropy= -0.135163310245E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2852 2 -42.6896 3 -43.2852 4 -42.7486 5 -42.8304 6 -42.8781 7 -42.6413 8 -42.6896 9 -42.5975 10 -42.7486 11 -42.8304 12 -42.9345 13 -42.8781 14 -42.6413 15 -42.5975 16 -42.9345 17 -98.0139 18 -98.7440 19 -98.6681 20 -98.1502 21 -98.0139 22 -98.4667 23 -98.7262 24 -98.7440 25 -98.6681 26 -98.1502 27 -98.6266 28 -98.4667 29 -98.7262 30 -98.4889 31 -98.6266 32 -98.4889 33 -77.6230 34 -77.8484 35 -77.8251 36 -77.1631 37 -78.7792 38 -77.6230 39 -78.0512 40 -78.4045 41 -78.2605 42 -78.4035 43 -77.6788 44 -78.2553 45 -78.3162 46 -77.4811 47 -78.3379 48 -77.9706 49 -77.9754 50 -77.8484 51 -78.2088 52 -78.3048 53 -77.8251 54 -78.1195 55 -78.4763 56 -78.2831 57 -78.2574 58 -77.8206 59 -77.1631 60 -77.7739 61 -78.0410 62 -78.5006 63 -78.5389 64 -78.8061 65 -78.6596 66 -78.8295 67 -78.3961 68 -78.1683 69 -78.7792 70 -78.7574 71 -79.1182 72 -78.5306 73 -78.6675 74 -78.9172 75 -78.1822 76 -78.0512 77 -78.4045 78 -78.0781 79 -78.2605 80 -78.4035 81 -77.6788 82 -78.2780 83 -78.2553 84 -78.3162 85 -77.4811 86 -78.1408 87 -78.3379 88 -77.9706 89 -77.9754 90 -78.1260 91 -78.2088 92 -78.3048 93 -78.1016 94 -78.1195 95 -78.4763 96 -78.2068 97 -78.2831 98 -78.2574 99 -77.8206 100 -78.1362 101 -77.7739 102 -78.0410 103 -77.8334 104 -78.5006 105 -78.7907 106 -78.1364 107 -78.9124 108 -78.5389 109 -78.8061 110 -78.6596 111 -78.7463 112 -78.8295 113 -78.3961 114 -78.1683 115 -78.8665 116 -78.7574 117 -79.1182 118 -79.1987 119 -78.5306 120 -78.6675 121 -78.9172 122 -78.6422 123 -78.1822 124 -78.5526 125 -78.0781 126 -78.2780 127 -78.1408 128 -78.1260 129 -78.1016 130 -78.2068 131 -78.1362 132 -77.8334 133 -78.7907 134 -78.1364 135 -78.9124 136 -78.7463 137 -78.8665 138 -79.1987 139 -78.6422 140 -78.5526 141 -42.5503 142 -42.0674 143 -41.8297 144 -42.1438 145 -41.7967 146 -42.1121 147 -41.5251 148 -41.5651 149 -42.2943 150 -42.4264 151 -41.9361 152 -41.8291 153 -41.7930 154 -42.2087 155 -41.7565 156 -41.2501 157 -42.5503 158 -42.0737 159 -42.3594 160 -42.0674 161 -42.0239 162 -42.3720 163 -41.5432 164 -42.1253 165 -42.8614 166 -42.1080 167 -42.0794 168 -41.8686 169 -41.6503 170 -42.3065 171 -41.8297 172 -42.5943 173 -42.1438 174 -42.2216 175 -41.3649 176 -43.0608 177 -41.5472 178 -40.9259 179 -41.7967 180 -42.1121 181 -41.5251 182 -41.8645 183 -41.5651 184 -42.2943 185 -42.4264 186 -42.3091 187 -41.9361 188 -41.8291 189 -41.7930 190 -42.2396 191 -42.2087 192 -41.7565 193 -41.2501 194 -41.7633 195 -42.0737 196 -42.3594 197 -42.6475 198 -42.0239 199 -42.3720 200 -42.8595 201 -41.5432 202 -42.1253 203 -42.8614 204 -42.1860 205 -42.1080 206 -42.0794 207 -41.8686 208 -41.9046 209 -41.6503 210 -42.1543 211 -42.3065 212 -42.1723 213 -42.5943 214 -42.2216 215 -41.3649 216 -43.0608 217 -41.5472 218 -40.9259 219 -41.8645 220 -42.3091 221 -42.2396 222 -41.7633 223 -42.6475 224 -42.8595 225 -42.1860 226 -41.9046 227 -42.1543 228 -42.1723 229 -39.1313 230 -38.5116 231 -38.7583 232 -38.6507 233 -38.8033 234 -39.1313 235 -38.9854 236 -38.5116 237 -38.7371 238 -38.7583 239 -38.6507 240 -38.8033 241 -38.8180 242 -38.9854 243 -38.7371 244 -38.8180 245 -96.4941 246 -96.2859 247 -97.0168 248 -96.6385 249 -96.7366 250 -96.4941 251 -97.3472 252 -96.2859 253 -97.1818 254 -97.0168 255 -96.6385 256 -96.7366 257 -96.2172 258 -97.3472 259 -97.1818 260 -96.2172 E-fermi : -3.3189 XC(G=0): -4.1920 alpha+bet : -3.4415 Fermi energy: -3.3189191892 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8378 2.00000 2 -31.8378 2.00000 3 -31.7068 2.00000 4 -31.7068 2.00000 5 -31.5469 2.00000 6 -31.5469 2.00000 7 -31.5319 2.00000 8 -31.5319 2.00000 9 -31.4837 2.00000 10 -31.4837 2.00000 11 -31.4726 2.00000 12 -31.4726 2.00000 13 -31.3696 2.00000 14 -31.3696 2.00000 15 -31.2325 2.00000 16 -31.2325 2.00000 17 -27.1496 2.00000 18 -27.1495 2.00000 19 -27.1456 2.00000 20 -27.1456 2.00000 21 -27.0162 2.00000 22 -27.0162 2.00000 23 -26.9857 2.00000 24 -26.9857 2.00000 25 -26.9112 2.00000 26 -26.9112 2.00000 27 -26.8157 2.00000 28 -26.8157 2.00000 29 -26.5042 2.00000 30 -26.5042 2.00000 31 -26.3561 2.00000 32 -26.3561 2.00000 33 -23.8844 2.00000 34 -23.8844 2.00000 35 -23.7453 2.00000 36 -23.7453 2.00000 37 -23.6434 2.00000 38 -23.6434 2.00000 39 -23.6348 2.00000 40 -23.6342 2.00000 41 -23.6264 2.00000 42 -23.6254 2.00000 43 -23.4918 2.00000 44 -23.4914 2.00000 45 -23.4745 2.00000 46 -23.4742 2.00000 47 -23.4209 2.00000 48 -23.4198 2.00000 49 -23.4125 2.00000 50 -23.4121 2.00000 51 -23.3645 2.00000 52 -23.3643 2.00000 53 -23.3267 2.00000 54 -23.3247 2.00000 55 -23.3085 2.00000 56 -23.3065 2.00000 57 -23.2820 2.00000 58 -23.2817 2.00000 59 -23.2576 2.00000 60 -23.2573 2.00000 61 -23.2001 2.00000 62 -23.1999 2.00000 63 -23.1816 2.00000 64 -23.1814 2.00000 65 -23.1595 2.00000 66 -23.1594 2.00000 67 -23.1297 2.00000 68 -23.1291 2.00000 69 -23.0693 2.00000 70 -23.0689 2.00000 71 -22.9551 2.00000 72 -22.9547 2.00000 73 -22.9451 2.00000 74 -22.9446 2.00000 75 -22.9357 2.00000 76 -22.9340 2.00000 77 -22.9303 2.00000 78 -22.9293 2.00000 79 -22.8776 2.00000 80 -22.8773 2.00000 81 -22.8705 2.00000 82 -22.8702 2.00000 83 -22.8508 2.00000 84 -22.8507 2.00000 85 -22.8309 2.00000 86 -22.8309 2.00000 87 -22.8172 2.00000 88 -22.8171 2.00000 89 -22.7737 2.00000 90 -22.7734 2.00000 91 -22.7669 2.00000 92 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-.115E-01 -.230E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.28703 15.12449 10.32121 0.039370 -0.062277 -0.007345 -0.39564 6.27205 12.67308 -0.004666 -0.004174 -0.000824 2.34159 2.39153 10.32121 0.039370 -0.062277 -0.007345 1.57220 10.10188 15.99110 -0.013751 0.013543 -0.013530 5.81422 15.37080 9.79262 -0.004703 0.010275 0.006969 8.52613 7.55266 18.82794 0.015952 0.003873 0.017470 3.72769 12.77684 12.82256 -0.003804 -0.013841 0.024636 -1.45020 19.00501 12.67308 -0.004666 -0.004174 -0.000824 8.13469 13.93382 18.88602 0.010124 0.006613 -0.001800 0.51764 22.83483 15.99110 -0.013751 0.013543 -0.013530 6.86878 2.63785 9.79262 -0.004703 0.010275 0.006969 6.27089 10.22243 15.95490 0.015442 -0.015985 0.001406 7.47157 20.28561 18.82794 0.015952 0.003873 0.017470 4.78225 0.04388 12.82256 -0.003804 -0.013841 0.024636 9.18925 1.20087 18.88602 0.010124 0.006613 -0.001800 5.21633 22.95539 15.95490 0.015442 -0.015985 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14.06013 -0.004739 0.001171 0.000675 7.18321 0.38864 20.48653 -0.008260 -0.013228 -0.017252 7.67918 8.41383 11.85294 0.004573 -0.021484 0.004601 0.06346 16.93053 13.59869 -0.009242 0.004859 0.017332 7.60466 1.90447 20.94002 0.006042 0.002364 -0.005707 2.64526 7.75499 16.68750 0.034131 0.017496 -0.019107 4.97139 17.65460 8.81091 0.008831 -0.004566 0.000605 2.61581 5.39879 19.72326 0.002860 0.010004 0.009047 1.90195 8.38670 17.94004 0.007018 -0.013641 -0.007726 6.37803 17.29921 8.26424 0.006632 0.003873 -0.000204 1.42335 5.25865 20.68739 -0.006981 -0.003328 0.009366 8.57809 0.53034 10.63760 0.020118 0.009374 0.010849 7.54643 10.75502 13.39873 0.005467 -0.029528 -0.015562 -1.02784 15.14477 11.26934 0.007834 0.031271 -0.005533 7.01581 0.26896 10.61473 -0.009316 -0.015996 0.000379 6.02488 10.90243 13.58186 -0.003530 -0.000965 0.013332 -0.19131 14.44111 12.44892 0.018190 0.025371 -0.007270 1.06800 8.50805 11.79320 -0.014779 0.017087 0.003283 6.71072 17.02228 13.83188 -0.004123 -0.002562 0.007871 0.64684 1.10479 21.18249 0.016035 0.031034 -0.037930 1.14841 8.35085 13.35234 0.014951 -0.004727 -0.002438 6.31047 16.94919 12.31023 -0.017758 -0.005835 -0.001927 0.98024 2.52281 20.61206 -0.014465 0.018940 0.009636 2.10270 8.22055 8.95115 0.003043 -0.006523 0.003726 2.56935 7.17934 7.85882 0.007234 0.001948 0.004419 0.57808 24.32296 11.66744 0.011084 0.006469 0.010291 5.76605 14.27154 13.74724 0.002903 0.011788 0.017714 0.25529 24.46927 13.19629 0.019214 0.020518 -0.053662 6.29408 12.79082 13.75108 0.020104 -0.019322 0.008905 5.07725 19.38702 18.38343 0.006293 -0.042912 0.052079 -0.01158 21.39297 20.02142 -0.021012 -0.022814 -0.018205 5.01456 20.99524 18.48098 -0.014425 -0.038738 -0.010322 0.35563 19.79462 19.86378 0.024100 -0.015740 0.006902 5.90032 19.86814 11.26098 0.015238 -0.003215 0.011761 1.85796 5.51295 14.06013 -0.004739 0.001171 0.000675 6.12865 13.12160 20.48653 -0.008260 -0.013228 -0.017252 0.66714 14.90140 17.74592 0.028202 0.052145 0.010097 6.62463 21.14679 11.85294 0.004573 -0.021484 0.004601 1.11802 4.19758 13.59869 -0.009242 0.004859 0.017332 6.55010 14.63743 20.94002 0.006042 0.002364 -0.005707 -0.17135 14.31481 16.52484 0.002680 0.004432 -0.027210 1.59070 20.48794 16.68750 0.034131 0.017496 -0.019107 6.02595 4.92164 8.81091 0.008831 -0.004566 0.000605 1.56125 18.13174 19.72326 0.002860 0.010004 0.009047 4.30918 9.35466 17.50182 -0.026837 0.026241 -0.031411 0.84739 21.11965 17.94004 0.007018 -0.013641 -0.007726 7.43259 4.56625 8.26424 0.006632 0.003873 -0.000204 0.36879 17.99161 20.68739 -0.006981 -0.003328 0.009366 5.13195 10.36337 18.39553 0.005761 0.013623 0.055579 6.49187 23.48797 13.39873 0.005467 -0.029528 -0.015562 0.02672 2.41182 11.26934 0.007834 0.031271 -0.005533 -0.41579 11.63932 15.44348 -0.047335 -0.001440 -0.008619 4.97032 23.63539 13.58186 -0.003530 -0.000965 0.013332 0.86325 1.70815 12.44892 0.018190 0.025371 -0.007270 0.79966 12.59361 15.15190 -0.012703 0.054528 -0.015791 0.01344 21.24101 11.79320 -0.014779 0.017087 0.003283 7.76528 4.28933 13.83188 -0.004123 -0.002562 0.007871 -0.40771 13.83774 21.18249 0.016035 0.031034 -0.037930 6.63643 14.58348 16.77961 -0.002321 -0.005960 -0.009501 0.09385 21.08381 13.35234 0.014951 -0.004727 -0.002438 7.36503 4.21624 12.31023 -0.017758 -0.005835 -0.001927 -0.07432 15.25577 20.61206 -0.014465 0.018940 0.009636 6.25555 13.07044 17.00424 0.008517 -0.005357 -0.000933 1.04814 20.95351 8.95115 0.003043 -0.006523 0.003726 5.06155 17.57337 16.91293 -0.001361 0.016064 -0.003261 1.51479 19.91229 7.85882 0.007234 0.001948 0.004419 3.61787 18.07404 17.28563 -0.008085 0.019531 -0.001678 6.82060 1.53858 13.74724 0.002903 0.011788 0.017714 7.34864 0.05787 13.75108 0.020104 -0.019322 0.008905 6.13181 6.65407 18.38343 0.006293 -0.042912 0.052079 1.04298 8.66002 20.02142 -0.021012 -0.022814 -0.018205 6.06912 8.26229 18.48098 -0.014425 -0.038738 -0.010322 1.41019 7.06167 19.86378 0.024100 -0.015740 0.006902 1.72170 2.16844 17.74592 0.028202 0.052145 0.010097 0.88321 1.58186 16.52484 0.002680 0.004432 -0.027210 3.25463 22.08761 17.50182 -0.026837 0.026241 -0.031411 4.07739 23.09633 18.39553 0.005761 0.013623 0.055579 -1.47034 24.37227 15.44348 -0.047335 -0.001440 -0.008619 -0.25490 25.32656 15.15190 -0.012703 0.054528 -0.015791 7.69099 1.85052 16.77961 -0.002321 -0.005960 -0.009501 7.31011 0.33748 17.00424 0.008517 -0.005357 -0.000933 6.11611 4.84041 16.91293 -0.001361 0.016064 -0.003261 4.67242 5.34108 17.28563 -0.008085 0.019531 -0.001678 8.83370 7.92607 9.20090 -0.004207 -0.000987 0.004882 4.72630 9.94226 10.29863 0.004147 -0.000244 -0.001787 5.82864 6.64559 14.15115 -0.010490 0.007535 -0.020538 1.89027 19.03479 11.15595 -0.008280 -0.000181 0.006282 5.84845 2.60817 18.85387 0.000223 0.019023 -0.014430 7.77914 20.65902 9.20090 -0.004207 -0.000987 0.004882 -0.77405 17.40596 16.67688 -0.007207 0.009371 0.010351 3.67174 22.67521 10.29863 0.004147 -0.000244 -0.001787 2.80644 15.71722 15.36763 0.001063 -0.025848 -0.007507 4.77408 19.37854 14.15115 -0.010490 0.007535 -0.020538 2.94482 6.30183 11.15595 -0.008280 -0.000181 0.006282 4.79389 15.34112 18.85387 0.000223 0.019023 -0.014430 1.91782 12.67860 19.01375 -0.006197 -0.015556 -0.016722 0.28051 4.67301 16.67688 -0.007207 0.009371 0.010351 3.86100 2.98426 15.36763 0.001063 -0.025848 -0.007507 0.86326 25.41155 19.01375 -0.006197 -0.015556 -0.016722 1.62594 9.73489 10.33551 -0.000674 -0.009582 0.004078 7.70298 10.32637 11.22414 0.010511 -0.007822 0.014239 3.04592 6.02779 15.69632 -0.007577 0.007701 -0.017567 4.65645 19.67031 9.64317 -0.001467 0.003613 -0.012246 2.90485 3.54753 18.41516 -0.009324 0.017761 -0.016657 0.57138 22.46784 10.33551 -0.000674 -0.009582 0.004078 5.96522 16.19636 15.56921 0.004075 0.010656 0.000278 6.64842 23.05932 11.22414 0.010511 -0.007822 0.014239 -0.15355 14.98007 14.52575 -0.004530 -0.021474 0.014970 1.99136 18.76075 15.69632 -0.007577 0.007701 -0.017567 5.71101 6.93735 9.64317 -0.001467 0.003613 -0.012246 1.85029 16.28048 18.41516 -0.009324 0.017761 -0.016657 4.73268 11.85948 19.83914 -0.012473 -0.006423 0.013598 7.01978 3.46341 15.56921 0.004075 0.010656 0.000278 0.90100 2.24711 14.52575 -0.004530 -0.021474 0.014970 3.67812 24.59243 19.83914 -0.012473 -0.006423 0.013598 ----------------------------------------------------------------------------------- total drift: -0.008475 0.032665 0.002159 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3751704054 eV energy without entropy= -1372.3751704054 energy(sigma->0) = -1372.37517041 d Force = 0.2568047E-02[ 0.376E-05, 0.513E-02] d Energy = 0.2493742E-02 0.743E-04 d Force =-0.5917601E+01[-0.591E+01,-0.593E+01] d Ewald =-0.5917602E+01 0.115E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.2942825E-02 (-0.5260474E-01) number of electron 1120.0000007 magnetization augmentation part 70.0702399 magnetization free energy = -0.135163605102E+04 energy without entropy= -0.135163605102E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.1175331E-02 (-0.1356940E-02) number of electron 1120.0000007 magnetization augmentation part 70.0717823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9548 0.9548 free energy = -0.135163722635E+04 energy without entropy= -0.135163722635E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7562603E-04 (-0.3523082E-04) number of electron 1120.0000007 magnetization augmentation part 70.0709372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 1.1120 1.5765 free energy = -0.135163715072E+04 energy without entropy= -0.135163715072E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1685457E-04 (-0.2006857E-04) number of electron 1120.0000007 magnetization augmentation part 70.0702223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2972 1.8929 0.9994 0.9994 free energy = -0.135163713387E+04 energy without entropy= -0.135163713387E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.6373448E-06 (-0.3450998E-05) number of electron 1120.0000007 magnetization augmentation part 70.0702223 magnetization free energy = -0.135163713451E+04 energy without entropy= -0.135163713451E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2903 2 -42.6895 3 -43.2903 4 -42.7450 5 -42.8328 6 -42.8752 7 -42.6416 8 -42.6895 9 -42.5939 10 -42.7450 11 -42.8328 12 -42.9292 13 -42.8752 14 -42.6416 15 -42.5939 16 -42.9292 17 -98.0158 18 -98.7422 19 -98.6711 20 -98.1511 21 -98.0158 22 -98.4674 23 -98.7266 24 -98.7422 25 -98.6711 26 -98.1511 27 -98.6246 28 -98.4674 29 -98.7266 30 -98.4870 31 -98.6246 32 -98.4870 33 -77.6292 34 -77.8468 35 -77.8281 36 -77.1621 37 -78.7806 38 -77.6292 39 -78.0462 40 -78.4056 41 -78.2631 42 -78.4036 43 -77.6797 44 -78.2498 45 -78.3213 46 -77.4755 47 -78.3363 48 -77.9723 49 -77.9779 50 -77.8468 51 -78.2077 52 -78.3021 53 -77.8281 54 -78.1179 55 -78.4755 56 -78.2802 57 -78.2606 58 -77.8232 59 -77.1621 60 -77.7821 61 -78.0461 62 -78.5013 63 -78.5415 64 -78.8056 65 -78.6587 66 -78.8273 67 -78.3996 68 -78.1724 69 -78.7806 70 -78.7596 71 -79.1213 72 -78.5300 73 -78.6662 74 -78.9112 75 -78.1822 76 -78.0462 77 -78.4056 78 -78.0778 79 -78.2631 80 -78.4036 81 -77.6797 82 -78.2723 83 -78.2498 84 -78.3213 85 -77.4755 86 -78.1386 87 -78.3363 88 -77.9723 89 -77.9779 90 -78.1294 91 -78.2077 92 -78.3021 93 -78.0983 94 -78.1179 95 -78.4755 96 -78.2019 97 -78.2802 98 -78.2606 99 -77.8232 100 -78.1317 101 -77.7821 102 -78.0461 103 -77.8328 104 -78.5013 105 -78.7894 106 -78.1346 107 -78.9083 108 -78.5415 109 -78.8056 110 -78.6587 111 -78.7420 112 -78.8273 113 -78.3996 114 -78.1724 115 -78.8606 116 -78.7596 117 -79.1213 118 -79.1969 119 -78.5300 120 -78.6662 121 -78.9112 122 -78.6418 123 -78.1822 124 -78.5554 125 -78.0778 126 -78.2723 127 -78.1386 128 -78.1294 129 -78.0983 130 -78.2019 131 -78.1317 132 -77.8328 133 -78.7894 134 -78.1346 135 -78.9083 136 -78.7420 137 -78.8606 138 -79.1969 139 -78.6418 140 -78.5554 141 -42.5504 142 -42.0640 143 -41.8393 144 -42.1543 145 -41.8042 146 -42.1093 147 -41.5201 148 -41.5690 149 -42.2946 150 -42.4241 151 -41.9329 152 -41.8349 153 -41.7952 154 -42.2077 155 -41.7596 156 -41.2475 157 -42.5504 158 -42.0720 159 -42.3592 160 -42.0640 161 -42.0282 162 -42.3780 163 -41.5413 164 -42.1207 165 -42.8622 166 -42.1055 167 -42.0743 168 -41.8618 169 -41.6510 170 -42.3076 171 -41.8393 172 -42.5895 173 -42.1543 174 -42.2113 175 -41.3655 176 -43.0640 177 -41.5443 178 -40.9183 179 -41.8042 180 -42.1093 181 -41.5201 182 -41.8471 183 -41.5690 184 -42.2946 185 -42.4241 186 -42.2983 187 -41.9329 188 -41.8349 189 -41.7952 190 -42.2268 191 -42.2077 192 -41.7596 193 -41.2475 194 -41.7501 195 -42.0720 196 -42.3592 197 -42.6364 198 -42.0282 199 -42.3780 200 -42.8457 201 -41.5413 202 -42.1207 203 -42.8622 204 -42.1879 205 -42.1055 206 -42.0743 207 -41.8618 208 -41.9031 209 -41.6510 210 -42.1597 211 -42.3076 212 -42.1753 213 -42.5895 214 -42.2113 215 -41.3655 216 -43.0640 217 -41.5443 218 -40.9183 219 -41.8471 220 -42.2983 221 -42.2268 222 -41.7501 223 -42.6364 224 -42.8457 225 -42.1879 226 -41.9031 227 -42.1597 228 -42.1753 229 -39.1316 230 -38.5119 231 -38.7581 232 -38.6514 233 -38.8045 234 -39.1316 235 -38.9844 236 -38.5119 237 -38.7390 238 -38.7581 239 -38.6514 240 -38.8045 241 -38.8161 242 -38.9844 243 -38.7390 244 -38.8161 245 -96.4938 246 -96.2871 247 -97.0167 248 -96.6382 249 -96.7398 250 -96.4938 251 -97.3480 252 -96.2871 253 -97.1850 254 -97.0167 255 -96.6382 256 -96.7398 257 -96.2171 258 -97.3480 259 -97.1850 260 -96.2171 E-fermi : -3.3198 XC(G=0): -4.1919 alpha+bet : -3.4415 Fermi energy: -3.3197621390 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8381 2.00000 2 -31.8381 2.00000 3 -31.7059 2.00000 4 -31.7059 2.00000 5 -31.5453 2.00000 6 -31.5453 2.00000 7 -31.5327 2.00000 8 -31.5327 2.00000 9 -31.4836 2.00000 10 -31.4836 2.00000 11 -31.4744 2.00000 12 -31.4744 2.00000 13 -31.3703 2.00000 14 -31.3703 2.00000 15 -31.2328 2.00000 16 -31.2328 2.00000 17 -27.1481 2.00000 18 -27.1481 2.00000 19 -27.1467 2.00000 20 -27.1467 2.00000 21 -27.0161 2.00000 22 -27.0161 2.00000 23 -26.9829 2.00000 24 -26.9829 2.00000 25 -26.9083 2.00000 26 -26.9082 2.00000 27 -26.8138 2.00000 28 -26.8138 2.00000 29 -26.5006 2.00000 30 -26.5006 2.00000 31 -26.3563 2.00000 32 -26.3563 2.00000 33 -23.8751 2.00000 34 -23.8751 2.00000 35 -23.7485 2.00000 36 -23.7485 2.00000 37 -23.6416 2.00000 38 -23.6416 2.00000 39 -23.6301 2.00000 40 -23.6291 2.00000 41 -23.6235 2.00000 42 -23.6223 2.00000 43 -23.4840 2.00000 44 -23.4836 2.00000 45 -23.4725 2.00000 46 -23.4722 2.00000 47 -23.4153 2.00000 48 -23.4142 2.00000 49 -23.4113 2.00000 50 -23.4108 2.00000 51 -23.3620 2.00000 52 -23.3618 2.00000 53 -23.3246 2.00000 54 -23.3230 2.00000 55 -23.3047 2.00000 56 -23.3032 2.00000 57 -23.2806 2.00000 58 -23.2803 2.00000 59 -23.2588 2.00000 60 -23.2584 2.00000 61 -23.1980 2.00000 62 -23.1978 2.00000 63 -23.1821 2.00000 64 -23.1818 2.00000 65 -23.1636 2.00000 66 -23.1635 2.00000 67 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6.37786 17.29977 8.26447 0.011859 0.000046 -0.002178 1.42348 5.25931 20.68769 0.004072 0.005753 0.001627 8.57862 0.53152 10.63797 0.018368 0.013326 0.008197 7.54580 10.75380 13.39923 0.003475 -0.023792 -0.007928 -1.02721 15.14610 11.26942 0.008360 0.025499 -0.004462 7.01669 0.26876 10.61431 -0.000595 -0.004264 -0.007210 6.02512 10.90186 13.58202 -0.014349 0.000922 0.014872 -0.19091 14.44212 12.44894 0.017032 0.022136 0.002710 1.06763 8.50831 11.79361 -0.014572 0.013790 0.003225 6.71057 17.02221 13.83220 -0.001840 0.003047 -0.002356 0.64675 1.10470 21.18225 0.006167 0.029773 -0.018394 1.14933 8.35056 13.35245 0.013443 -0.008562 -0.005763 6.31029 16.94905 12.31018 -0.010743 0.000029 0.005946 0.98041 2.52378 20.61148 -0.017661 0.007027 0.017747 2.10277 8.22025 8.95152 0.003356 -0.002783 0.004652 2.56968 7.17946 7.85903 0.010109 0.001580 0.000857 0.57874 24.32296 11.66758 0.002974 -0.013360 -0.013192 5.76641 14.27148 13.74789 -0.000141 -0.001446 0.008136 0.25537 24.46953 13.19558 -0.001125 0.000278 -0.025022 6.29436 12.79026 13.75095 -0.000784 0.000526 -0.009071 5.07746 19.38570 18.38585 0.006472 -0.047240 0.045770 -0.01233 21.39290 20.02123 -0.013798 -0.002217 -0.003132 5.01456 20.99364 18.48073 -0.012585 -0.038425 -0.008508 0.35665 19.79453 19.86324 0.018951 -0.007661 0.004607 5.90074 19.86766 11.26114 0.004079 -0.002078 0.000156 1.85779 5.51329 14.06013 -0.008379 -0.003661 -0.001130 6.12888 13.12147 20.48524 0.004033 -0.009844 -0.018804 0.66761 14.90267 17.74599 0.000852 0.016123 0.007417 6.62512 21.14664 11.85327 0.000554 -0.015837 0.000460 1.11719 4.19730 13.59945 -0.006806 0.010465 0.018368 6.54964 14.63659 20.93936 0.013139 0.003221 -0.007682 -0.17067 14.31503 16.52498 0.003257 -0.005473 -0.000782 1.59134 20.48877 16.68697 0.033504 0.022934 -0.019093 6.02660 4.92166 8.81072 -0.003482 0.002893 0.006564 1.56231 18.13229 19.72349 -0.002098 0.011460 0.010708 4.30853 9.35475 17.50217 -0.000204 0.032228 -0.027335 0.84844 21.11931 17.93977 -0.000220 -0.010723 -0.000730 7.43242 4.56682 8.26447 0.011859 0.000046 -0.002178 0.36892 17.99227 20.68769 0.004072 0.005753 0.001627 5.13265 10.36162 18.39779 0.010775 -0.001952 0.033146 6.49125 23.48675 13.39923 0.003475 -0.023792 -0.007928 0.02735 2.41315 11.26942 0.008360 0.025499 -0.004462 -0.41736 11.63914 15.44210 -0.010006 -0.002122 -0.022598 4.97056 23.63482 13.58202 -0.014349 0.000922 0.014872 0.86365 1.70917 12.44894 0.017032 0.022136 0.002710 0.79849 12.59461 15.15075 -0.026131 0.009878 -0.020854 0.01308 21.24127 11.79361 -0.014572 0.013790 0.003225 7.76513 4.28925 13.83220 -0.001840 0.003047 -0.002356 -0.40781 13.83765 21.18225 0.006167 0.029773 -0.018394 6.63654 14.58298 16.77916 -0.001850 -0.002744 -0.011672 0.09477 21.08351 13.35245 0.013443 -0.008562 -0.005763 7.36485 4.21610 12.31018 -0.010743 0.000029 0.005946 -0.07415 15.25673 20.61148 -0.017661 0.007027 0.017747 6.25580 13.07012 17.00468 0.008007 -0.006325 -0.001074 1.04821 20.95321 8.95152 0.003356 -0.002783 0.004652 5.06109 17.57470 16.91257 0.008932 0.012228 -0.008663 1.51512 19.91242 7.85903 0.010109 0.001580 0.000857 3.61810 18.07467 17.28545 -0.011676 0.022115 0.001145 6.82097 1.53853 13.74789 -0.000141 -0.001446 0.008136 7.34892 0.05730 13.75095 -0.000784 0.000526 -0.009071 6.13202 6.65275 18.38585 0.006472 -0.047240 0.045770 1.04223 8.65995 20.02123 -0.013798 -0.002217 -0.003132 6.06912 8.26068 18.48073 -0.012585 -0.038425 -0.008508 1.41121 7.06158 19.86324 0.018951 -0.007661 0.004607 1.72217 2.16971 17.74599 0.000852 0.016123 0.007417 0.88388 1.58208 16.52498 0.003257 -0.005473 -0.000782 3.25397 22.08770 17.50217 -0.000204 0.032228 -0.027335 4.07809 23.09457 18.39779 0.010775 -0.001952 0.033146 -1.47191 24.37209 15.44210 -0.010006 -0.002122 -0.022598 -0.25607 25.32757 15.15075 -0.026131 0.009878 -0.020854 7.69110 1.85003 16.77916 -0.001850 -0.002744 -0.011672 7.31036 0.33717 17.00468 0.008007 -0.006325 -0.001074 6.11565 4.84175 16.91257 0.008932 0.012228 -0.008663 4.67266 5.34171 17.28545 -0.011676 0.022115 0.001145 8.83358 7.92597 9.20117 -0.004204 0.000453 0.003896 4.72634 9.94232 10.29872 0.004132 0.000578 -0.002532 5.82830 6.64579 14.15052 -0.008858 0.007879 -0.017495 1.88995 19.03472 11.15597 -0.007330 -0.000046 0.005093 5.84882 2.60965 18.85270 0.000346 0.018696 -0.014794 7.77902 20.65892 9.20117 -0.004204 0.000453 0.003896 -0.77448 17.40631 16.67734 -0.006791 0.009254 0.007847 3.67178 22.67527 10.29872 0.004132 0.000578 -0.002532 2.80621 15.71688 15.36721 0.001572 -0.026026 -0.007665 4.77374 19.37875 14.15052 -0.008858 0.007879 -0.017495 2.94451 6.30176 11.15597 -0.007330 -0.000046 0.005093 4.79426 15.34260 18.85270 0.000346 0.018696 -0.014794 1.91755 12.67810 19.01320 -0.007130 -0.014662 -0.014873 0.28008 4.67335 16.67734 -0.006791 0.009254 0.007847 3.86076 2.98393 15.36721 0.001572 -0.026026 -0.007665 0.86299 25.41106 19.01320 -0.007130 -0.014662 -0.014873 1.62583 9.73444 10.33582 -0.001127 -0.009428 0.003685 7.70336 10.32618 11.22489 0.009462 -0.007160 0.014623 3.04511 6.02832 15.69562 -0.004840 0.006951 -0.016546 4.65642 19.67065 9.64277 -0.001443 0.002498 -0.012905 2.90453 3.54843 18.41459 -0.009182 0.015776 -0.017547 0.57127 22.46740 10.33582 -0.001127 -0.009428 0.003685 5.96533 16.19694 15.56931 0.002523 0.009952 0.000254 6.64880 23.05914 11.22489 0.009462 -0.007160 0.014623 -0.15399 14.97932 14.52660 -0.003541 -0.021406 0.014726 1.99055 18.76128 15.69562 -0.004840 0.006951 -0.016546 5.71097 6.93769 9.64277 -0.001443 0.002498 -0.012905 1.84997 16.28138 18.41459 -0.009182 0.015776 -0.017547 4.73288 11.85919 19.83839 -0.012333 -0.007464 0.013710 7.01989 3.46398 15.56931 0.002523 0.009952 0.000254 0.90057 2.24637 14.52660 -0.003541 -0.021406 0.014726 3.67832 24.59214 19.83839 -0.012333 -0.007464 0.013710 ----------------------------------------------------------------------------------- total drift: -0.004458 0.019797 -0.008963 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3790640985 eV energy without entropy= -1372.3790640985 energy(sigma->0) = -1372.37906410 d Force = 0.3920248E-02[ 0.302E-02, 0.483E-02] d Energy = 0.3893693E-02 0.266E-04 d Force = 0.2237352E+01[ 0.224E+01, 0.224E+01] d Ewald = 0.2237354E+01-0.204E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003894 1 .order -0.003920 -0.004825 -0.003015 (g-gl).g = 0.153E-01 g.g = 0.153E-01 gl.gl = 0.220E-01 g(Force) = 0.153E-01 g(Stress)= 0.000E+00 ortho = 0.994E-05 gamma = 0.69666 trial = 0.31513 opt step = 0.84023 (harmonic = 0.84023) maximal distance =0.00645685 next E = -1372.381603 (d E = -0.00643) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2937185E-03 (-0.1461345E+00) number of electron 1120.0000008 magnetization augmentation part 70.0638502 magnetization free energy = -0.135163684015E+04 energy without entropy= -0.135163684015E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3262759E-02 (-0.3759314E-02) number of electron 1120.0000008 magnetization augmentation part 70.0664637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9541 0.9541 free energy = -0.135164010291E+04 energy without entropy= -0.135164010291E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2133310E-03 (-0.9835400E-04) number of electron 1120.0000008 magnetization augmentation part 70.0649868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 1.1171 1.5611 free energy = -0.135163988958E+04 energy without entropy= -0.135163988958E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5849425E-04 (-0.5466223E-04) number of electron 1120.0000008 magnetization augmentation part 70.0637945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2948 1.9050 0.9896 0.9896 free energy = -0.135163983108E+04 energy without entropy= -0.135163983108E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.2397050E-05 (-0.9692134E-05) number of electron 1120.0000008 magnetization augmentation part 70.0637945 magnetization free energy = -0.135163982869E+04 energy without entropy= -0.135163982869E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2972 2 -42.6898 3 -43.2972 4 -42.7394 5 -42.8360 6 -42.8720 7 -42.6408 8 -42.6898 9 -42.5875 10 -42.7394 11 -42.8360 12 -42.9190 13 -42.8720 14 -42.6408 15 -42.5875 16 -42.9190 17 -98.0182 18 -98.7396 19 -98.6751 20 -98.1531 21 -98.0182 22 -98.4684 23 -98.7271 24 -98.7396 25 -98.6751 26 -98.1531 27 -98.6213 28 -98.4684 29 -98.7271 30 -98.4832 31 -98.6213 32 -98.4832 33 -77.6383 34 -77.8429 35 -77.8333 36 -77.1600 37 -78.7811 38 -77.6383 39 -78.0387 40 -78.4065 41 -78.2674 42 -78.4031 43 -77.6820 44 -78.2410 45 -78.3282 46 -77.4673 47 -78.3343 48 -77.9745 49 -77.9826 50 -77.8429 51 -78.2060 52 -78.2974 53 -77.8333 54 -78.1148 55 -78.4750 56 -78.2762 57 -78.2656 58 -77.8283 59 -77.1600 60 -77.7955 61 -78.0543 62 -78.5020 63 -78.5461 64 -78.8053 65 -78.6566 66 -78.8239 67 -78.4047 68 -78.1802 69 -78.7811 70 -78.7619 71 -79.1251 72 -78.5295 73 -78.6641 74 -78.9022 75 -78.1824 76 -78.0387 77 -78.4065 78 -78.0761 79 -78.2674 80 -78.4031 81 -77.6820 82 -78.2630 83 -78.2410 84 -78.3282 85 -77.4673 86 -78.1355 87 -78.3343 88 -77.9745 89 -77.9826 90 -78.1341 91 -78.2060 92 -78.2974 93 -78.0932 94 -78.1148 95 -78.4750 96 -78.1933 97 -78.2762 98 -78.2656 99 -77.8283 100 -78.1245 101 -77.7955 102 -78.0543 103 -77.8313 104 -78.5020 105 -78.7862 106 -78.1314 107 -78.9023 108 -78.5461 109 -78.8053 110 -78.6566 111 -78.7345 112 -78.8239 113 -78.4047 114 -78.1802 115 -78.8505 116 -78.7619 117 -79.1251 118 -79.1935 119 -78.5295 120 -78.6641 121 -78.9022 122 -78.6405 123 -78.1824 124 -78.5602 125 -78.0761 126 -78.2630 127 -78.1355 128 -78.1341 129 -78.0932 130 -78.1933 131 -78.1245 132 -77.8313 133 -78.7862 134 -78.1314 135 -78.9023 136 -78.7345 137 -78.8505 138 -79.1935 139 -78.6405 140 -78.5602 141 -42.5486 142 -42.0567 143 -41.8547 144 -42.1715 145 -41.8172 146 -42.1053 147 -41.5113 148 -41.5755 149 -42.2950 150 -42.4199 151 -41.9286 152 -41.8444 153 -41.8003 154 -42.2074 155 -41.7641 156 -41.2452 157 -42.5486 158 -42.0677 159 -42.3567 160 -42.0567 161 -42.0337 162 -42.3860 163 -41.5390 164 -42.1134 165 -42.8645 166 -42.1025 167 -42.0661 168 -41.8515 169 -41.6526 170 -42.3099 171 -41.8547 172 -42.5799 173 -42.1715 174 -42.1923 175 -41.3670 176 -43.0708 177 -41.5401 178 -40.9072 179 -41.8172 180 -42.1053 181 -41.5113 182 -41.8178 183 -41.5755 184 -42.2950 185 -42.4199 186 -42.2795 187 -41.9286 188 -41.8443 189 -41.8003 190 -42.2055 191 -42.2074 192 -41.7641 193 -41.2452 194 -41.7279 195 -42.0677 196 -42.3567 197 -42.6171 198 -42.0337 199 -42.3860 200 -42.8221 201 -41.5390 202 -42.1134 203 -42.8645 204 -42.1902 205 -42.1025 206 -42.0661 207 -41.8515 208 -41.8995 209 -41.6526 210 -42.1686 211 -42.3099 212 -42.1805 213 -42.5799 214 -42.1923 215 -41.3670 216 -43.0708 217 -41.5401 218 -40.9072 219 -41.8178 220 -42.2795 221 -42.2055 222 -41.7278 223 -42.6171 224 -42.8221 225 -42.1902 226 -41.8995 227 -42.1686 228 -42.1805 229 -39.1322 230 -38.5125 231 -38.7587 232 -38.6539 233 -38.8058 234 -39.1322 235 -38.9834 236 -38.5125 237 -38.7418 238 -38.7587 239 -38.6539 240 -38.8058 241 -38.8128 242 -38.9834 243 -38.7418 244 -38.8128 245 -96.4936 246 -96.2886 247 -97.0172 248 -96.6381 249 -96.7454 250 -96.4936 251 -97.3491 252 -96.2886 253 -97.1894 254 -97.0172 255 -96.6381 256 -96.7454 257 -96.2167 258 -97.3491 259 -97.1894 260 -96.2167 E-fermi : -3.3207 XC(G=0): -4.1917 alpha+bet : -3.4415 Fermi energy: -3.3206704373 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8388 2.00000 2 -31.8388 2.00000 3 -31.7050 2.00000 4 -31.7050 2.00000 5 -31.5426 2.00000 6 -31.5426 2.00000 7 -31.5333 2.00000 8 -31.5333 2.00000 9 -31.4843 2.00000 10 -31.4843 2.00000 11 -31.4770 2.00000 12 -31.4770 2.00000 13 -31.3729 2.00000 14 -31.3729 2.00000 15 -31.2335 2.00000 16 -31.2335 2.00000 17 -27.1485 2.00000 18 -27.1485 2.00000 19 -27.1459 2.00000 20 -27.1459 2.00000 21 -27.0151 2.00000 22 -27.0151 2.00000 23 -26.9782 2.00000 24 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2576962 Edisp (eV): -20.74169 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 312497.56049315739.50230************ 1092.62705 1939.82617 815.53115 Hartree331493.18962333562.33584************ 784.20075 1447.03195 589.09462 E(xc) -5019.32860 -5013.07646 -5018.99175 1.86139 2.34154 1.10201 Local ************************633674.96034 -1779.03853 -3283.50269 -1393.98161 n-local -1368.14416 -1360.88292 -1378.45747 -0.15064 9.24557 -1.11528 augment 325.84065 313.88522 324.98177 -5.78739 -5.51171 0.03483 Kinetic 20576.92316 20331.48915 20535.23258 -87.40443 -110.51441 -11.81114 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.03707 -23.36659 -20.87771 0.61259 1.22636 0.54471 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18.40156 0.018819 -0.027186 -0.004561 6.49021 23.48472 13.40007 -0.000178 -0.014113 0.005389 0.02841 2.41536 11.26954 0.009969 0.015101 -0.003065 -0.41997 11.63884 15.43981 0.052670 -0.003224 -0.045849 4.97097 23.63386 13.58227 -0.031944 0.004316 0.017236 0.86432 1.71085 12.44899 0.015163 0.016539 0.018482 0.79655 12.59628 15.14884 -0.047937 -0.064680 -0.029238 0.01246 21.24170 11.79430 -0.014238 0.008513 0.002922 7.76488 4.28914 13.83275 0.002118 0.012078 -0.019310 -0.40797 13.83750 21.18184 -0.010264 0.027663 0.013607 6.63673 14.58215 16.77842 -0.001020 0.002164 -0.015347 0.09630 21.08301 13.35265 0.010902 -0.014606 -0.011303 7.36454 4.21586 12.31010 0.001312 0.009701 0.018830 -0.07385 15.25833 20.61052 -0.022829 -0.013574 0.031256 6.25620 13.06960 17.00543 0.007376 -0.007803 -0.001398 1.04832 20.95271 8.95213 0.003906 0.003413 0.005981 5.06033 17.57693 16.91198 0.026199 0.005225 -0.017736 1.51567 19.91263 7.85940 0.014984 0.000911 -0.005405 3.61849 18.07572 17.28515 -0.017426 0.026198 0.005792 6.82158 1.53844 13.74895 -0.005155 -0.024037 -0.008136 7.34939 0.05636 13.75074 -0.035232 0.033222 -0.039080 6.13236 6.65054 18.38988 0.006926 -0.054486 0.034828 1.04098 8.65983 20.02092 -0.001692 0.032387 0.021975 6.06912 8.25801 18.48032 -0.009131 -0.038087 -0.005795 1.41290 7.06143 19.86233 0.010474 0.005656 0.000634 1.72295 2.17183 17.74612 -0.044170 -0.043132 0.003251 0.88502 1.58244 16.52521 0.003959 -0.021963 0.042610 3.25288 22.08785 17.50276 0.044111 0.042154 -0.020892 4.07926 23.09165 18.40156 0.018819 -0.027186 -0.004561 -1.47453 24.37179 15.43981 0.052670 -0.003224 -0.045849 -0.25801 25.32924 15.14884 -0.047937 -0.064680 -0.029238 7.69129 1.84919 16.77842 -0.001020 0.002164 -0.015347 7.31076 0.33665 17.00543 0.007376 -0.007803 -0.001398 6.11489 4.84398 16.91198 0.026199 0.005225 -0.017736 4.67305 5.34277 17.28515 -0.017426 0.026198 0.005792 8.83337 7.92581 9.20163 -0.003533 0.002154 0.002923 4.72641 9.94241 10.29886 0.004161 0.001833 -0.003837 5.82774 6.64614 14.14947 -0.006778 0.007963 -0.014163 1.88944 19.03460 11.15601 -0.006885 0.000469 0.003457 5.84943 2.61212 18.85074 0.001136 0.016252 -0.012422 7.77881 20.65876 9.20163 -0.003533 0.002154 0.002923 -0.77521 17.40688 16.67810 -0.006302 0.010104 0.005220 3.67185 22.67537 10.29886 0.004161 0.001833 -0.003837 2.80582 15.71633 15.36652 0.002618 -0.026411 -0.007557 4.77318 19.37910 14.14947 -0.006778 0.007963 -0.014163 2.94400 6.30164 11.15601 -0.006885 0.000469 0.003457 4.79487 15.34508 18.85074 0.001136 0.016252 -0.012422 1.91709 12.67727 19.01229 -0.008925 -0.013784 -0.011217 0.27935 4.67393 16.67810 -0.006302 0.010104 0.005220 3.86038 2.98338 15.36652 0.002618 -0.026411 -0.007557 0.86253 25.41023 19.01229 -0.008925 -0.013784 -0.011217 1.62564 9.73370 10.33635 -0.000718 -0.008905 0.002600 7.70399 10.32588 11.22614 0.007620 -0.006634 0.015992 3.04375 6.02920 15.69445 -0.000962 0.005657 -0.015978 4.65636 19.67122 9.64211 -0.001611 0.000262 -0.011923 2.90398 3.54993 18.41365 -0.009090 0.012431 -0.019987 0.57108 22.46666 10.33635 -0.000718 -0.008905 0.002600 5.96553 16.19790 15.56947 0.000743 0.008758 -0.000294 6.64944 23.05883 11.22614 0.007620 -0.006634 0.015992 -0.15470 14.97807 14.52801 -0.002042 -0.020945 0.014866 1.98919 18.76215 15.69445 -0.000962 0.005657 -0.015978 5.71091 6.93827 9.64211 -0.001611 0.000262 -0.011923 1.84943 16.28289 18.41365 -0.009090 0.012431 -0.019987 4.73320 11.85870 19.83716 -0.010673 -0.008076 0.014621 7.02009 3.46495 15.56947 0.000743 0.008758 -0.000294 0.89986 2.24512 14.52801 -0.002042 -0.020945 0.014866 3.67864 24.59165 19.83716 -0.010673 -0.008076 0.014621 ----------------------------------------------------------------------------------- total drift: -0.005888 0.014265 0.007352 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3815174244 eV energy without entropy= -1372.3815174244 energy(sigma->0) = -1372.38151742 d Force = 0.2525276E-02[ 0.261E-04, 0.502E-02] d Energy = 0.2453326E-02 0.720E-04 d Force = 0.3737843E+01[ 0.374E+01, 0.373E+01] d Ewald = 0.3737847E+01-0.401E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2731138E-02 (-0.3311694E-01) number of electron 1120.0000009 magnetization augmentation part 70.0639688 magnetization free energy = -0.135164256222E+04 energy without entropy= -0.135164256222E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7385879E-03 (-0.8376243E-03) number of electron 1120.0000009 magnetization augmentation part 70.0645254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9075 0.9075 free energy = -0.135164330081E+04 energy without entropy= -0.135164330081E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3809444E-04 (-0.2006586E-04) number of electron 1120.0000009 magnetization augmentation part 70.0641384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 1.0725 1.5087 free energy = -0.135164326272E+04 energy without entropy= -0.135164326272E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7499068E-05 (-0.1396397E-04) number of electron 1120.0000009 magnetization augmentation part 70.0638372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2518 1.8345 0.9604 0.9604 free energy = -0.135164325522E+04 energy without entropy= -0.135164325522E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.1413442E-05 (-0.1959203E-05) number of electron 1120.0000009 magnetization augmentation part 70.0638372 magnetization free energy = -0.135164325663E+04 energy without entropy= -0.135164325663E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2981 2 -42.6893 3 -43.2981 4 -42.7374 5 -42.8368 6 -42.8681 7 -42.6429 8 -42.6893 9 -42.5856 10 -42.7374 11 -42.8368 12 -42.9178 13 -42.8681 14 -42.6429 15 -42.5856 16 -42.9178 17 -98.0195 18 -98.7384 19 -98.6753 20 -98.1536 21 -98.0195 22 -98.4689 23 -98.7276 24 -98.7384 25 -98.6753 26 -98.1536 27 -98.6195 28 -98.4689 29 -98.7276 30 -98.4822 31 -98.6195 32 -98.4822 33 -77.6360 34 -77.8439 35 -77.8348 36 -77.1641 37 -78.7815 38 -77.6360 39 -78.0413 40 -78.4051 41 -78.2652 42 -78.4044 43 -77.6840 44 -78.2410 45 -78.3253 46 -77.4723 47 -78.3341 48 -77.9753 49 -77.9801 50 -77.8439 51 -78.2063 52 -78.2996 53 -77.8348 54 -78.1173 55 -78.4775 56 -78.2736 57 -78.2672 58 -77.8259 59 -77.1641 60 -77.7919 61 -78.0526 62 -78.5019 63 -78.5470 64 -78.8047 65 -78.6579 66 -78.8216 67 -78.4059 68 -78.1850 69 -78.7815 70 -78.7628 71 -79.1254 72 -78.5287 73 -78.6642 74 -78.8993 75 -78.1818 76 -78.0413 77 -78.4051 78 -78.0750 79 -78.2652 80 -78.4044 81 -77.6840 82 -78.2616 83 -78.2410 84 -78.3253 85 -77.4723 86 -78.1333 87 -78.3341 88 -77.9753 89 -77.9800 90 -78.1312 91 -78.2063 92 -78.2996 93 -78.0917 94 -78.1173 95 -78.4775 96 -78.1938 97 -78.2736 98 -78.2672 99 -77.8259 100 -78.1236 101 -77.7919 102 -78.0526 103 -77.8293 104 -78.5019 105 -78.7876 106 -78.1298 107 -78.8993 108 -78.5470 109 -78.8047 110 -78.6579 111 -78.7345 112 -78.8216 113 -78.4059 114 -78.1850 115 -78.8482 116 -78.7628 117 -79.1254 118 -79.1955 119 -78.5287 120 -78.6642 121 -78.8993 122 -78.6409 123 -78.1818 124 -78.5622 125 -78.0750 126 -78.2616 127 -78.1333 128 -78.1312 129 -78.0917 130 -78.1938 131 -78.1236 132 -77.8293 133 -78.7876 134 -78.1298 135 -78.8993 136 -78.7345 137 -78.8482 138 -79.1955 139 -78.6409 140 -78.5622 141 -42.5470 142 -42.0580 143 -41.8499 144 -42.1707 145 -41.8174 146 -42.1035 147 -41.5122 148 -41.5764 149 -42.2968 150 -42.4216 151 -41.9282 152 -41.8444 153 -41.8066 154 -42.2027 155 -41.7667 156 -41.2487 157 -42.5470 158 -42.0687 159 -42.3562 160 -42.0580 161 -42.0347 162 -42.3854 163 -41.5379 164 -42.1142 165 -42.8621 166 -42.1036 167 -42.0659 168 -41.8473 169 -41.6522 170 -42.3084 171 -41.8499 172 -42.5822 173 -42.1707 174 -42.1955 175 -41.3653 176 -43.0676 177 -41.5385 178 -40.9027 179 -41.8174 180 -42.1035 181 -41.5122 182 -41.8181 183 -41.5764 184 -42.2968 185 -42.4216 186 -42.2803 187 -41.9282 188 -41.8444 189 -41.8066 190 -42.2041 191 -42.2027 192 -41.7667 193 -41.2487 194 -41.7261 195 -42.0687 196 -42.3562 197 -42.6223 198 -42.0347 199 -42.3854 200 -42.8255 201 -41.5379 202 -42.1142 203 -42.8621 204 -42.1906 205 -42.1036 206 -42.0659 207 -41.8473 208 -41.8993 209 -41.6522 210 -42.1700 211 -42.3084 212 -42.1831 213 -42.5822 214 -42.1955 215 -41.3653 216 -43.0676 217 -41.5385 218 -40.9027 219 -41.8181 220 -42.2803 221 -42.2041 222 -41.7261 223 -42.6223 224 -42.8255 225 -42.1906 226 -41.8993 227 -42.1700 228 -42.1831 229 -39.1323 230 -38.5130 231 -38.7582 232 -38.6536 233 -38.8075 234 -39.1323 235 -38.9821 236 -38.5130 237 -38.7429 238 -38.7582 239 -38.6536 240 -38.8075 241 -38.8111 242 -38.9821 243 -38.7429 244 -38.8111 245 -96.4946 246 -96.2890 247 -97.0163 248 -96.6387 249 -96.7456 250 -96.4946 251 -97.3495 252 -96.2890 253 -97.1903 254 -97.0163 255 -96.6387 256 -96.7456 257 -96.2149 258 -97.3495 259 -97.1903 260 -96.2149 E-fermi : -3.3205 XC(G=0): -4.1912 alpha+bet : -3.4415 Fermi energy: -3.3205259425 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8390 2.00000 2 -31.8390 2.00000 3 -31.7037 2.00000 4 -31.7037 2.00000 5 -31.5420 2.00000 6 -31.5420 2.00000 7 -31.5340 2.00000 8 -31.5340 2.00000 9 -31.4839 2.00000 10 -31.4839 2.00000 11 -31.4780 2.00000 12 -31.4780 2.00000 13 -31.3726 2.00000 14 -31.3726 2.00000 15 -31.2340 2.00000 16 -31.2340 2.00000 17 -27.1488 2.00000 18 -27.1488 2.00000 19 -27.1450 2.00000 20 -27.1450 2.00000 21 -27.0139 2.00000 22 -27.0139 2.00000 23 -26.9761 2.00000 24 -26.9761 2.00000 25 -26.9015 2.00000 26 -26.9015 2.00000 27 -26.8102 2.00000 28 -26.8101 2.00000 29 -26.4945 2.00000 30 -26.4945 2.00000 31 -26.3574 2.00000 32 -26.3574 2.00000 33 -23.8622 2.00000 34 -23.8622 2.00000 35 -23.7521 2.00000 36 -23.7521 2.00000 37 -23.6390 2.00000 38 -23.6389 2.00000 39 -23.6214 2.00000 40 -23.6201 2.00000 41 -23.6160 2.00000 42 -23.6143 2.00000 43 -23.4703 2.00000 44 -23.4701 2.00000 45 -23.4688 2.00000 46 -23.4682 2.00000 47 -23.4115 2.00000 48 -23.4109 2.00000 49 -23.4029 2.00000 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0.06062 16.92972 13.60141 -0.002068 0.017624 0.020691 7.60326 1.90168 20.93772 0.026866 0.003856 -0.011181 2.64766 7.75803 16.68557 0.031794 0.029373 -0.021765 4.97342 17.65477 8.81039 -0.024244 0.011604 0.015434 2.61935 5.40073 19.72412 -0.007935 0.008353 0.007085 1.90541 8.38550 17.93919 -0.010133 -0.001527 0.004982 6.37761 17.30108 8.26499 0.027879 -0.005759 -0.007998 1.42396 5.26104 20.68832 0.023798 0.021048 -0.014740 8.58001 0.53449 10.63887 0.011902 0.022458 0.001729 7.54431 10.75078 13.40047 0.004147 -0.013333 0.002923 -1.02562 15.14939 11.26957 0.009535 0.012202 -0.002922 7.01890 0.26841 10.61316 0.011876 0.014807 -0.019875 6.02548 10.90052 13.58250 -0.032592 0.006222 0.018989 -0.18984 14.44466 12.44914 0.013054 0.015367 0.013956 1.06665 8.50900 11.79463 -0.013454 0.006098 0.003475 6.71023 17.02213 13.83285 0.001614 0.011047 -0.016398 0.64644 1.10468 21.18176 -0.010243 0.029622 0.015094 1.15161 8.34973 13.35265 0.011992 -0.012576 -0.005417 6.30986 16.94879 12.31020 0.002678 0.010079 0.019918 0.98067 2.52598 20.61032 -0.022898 -0.021662 0.033000 2.10296 8.21957 8.95244 0.003707 0.003161 0.005535 2.57057 7.17977 7.85952 0.012950 0.001167 -0.002798 0.58023 24.32260 11.66753 -0.008915 -0.036270 -0.040102 5.76726 14.27118 13.74936 -0.004535 -0.020269 -0.005677 0.25533 24.46990 13.19405 -0.033071 -0.031615 0.021576 6.29478 12.78915 13.75036 -0.029208 0.027824 -0.034191 5.07800 19.38214 18.39190 0.009717 -0.051993 0.032633 -0.01414 21.39296 20.02094 -0.001026 0.029355 0.019229 5.01450 20.98952 18.48010 -0.006832 -0.038550 -0.003513 0.35916 19.79436 19.86194 0.005347 0.011661 -0.002126 5.90163 19.86650 11.26140 -0.011658 0.003048 -0.015925 1.85729 5.51401 14.06010 -0.016530 -0.014177 -0.005637 6.12961 13.12112 20.48200 0.021801 -0.008839 -0.021660 0.66841 14.90540 17.74620 -0.043268 -0.042296 0.005814 6.62625 21.14623 11.85399 -0.007356 -0.005455 -0.007258 1.11518 4.19677 13.60141 -0.002068 0.017624 0.020691 6.54870 14.63464 20.93772 0.026866 0.003856 -0.011181 -0.16902 14.31540 16.52562 0.001578 -0.022315 0.038542 1.59311 20.49098 16.68557 0.031794 0.029373 -0.021765 6.02798 4.92182 8.81039 -0.024244 0.011604 0.015434 1.56479 18.13368 19.72412 -0.007935 0.008353 0.007085 4.30729 9.35527 17.50286 0.038723 0.041520 -0.020235 0.85085 21.11846 17.93919 -0.010133 -0.001527 0.004982 7.43217 4.56812 8.26499 0.027879 -0.005759 -0.007998 0.36940 17.99399 20.68832 0.023798 0.021048 -0.014740 5.13447 10.35722 18.40318 0.016928 -0.022247 -0.005104 6.48976 23.48373 13.40047 0.004147 -0.013333 0.002923 0.02894 2.41643 11.26957 0.009535 0.012202 -0.002922 -0.42073 11.63868 15.43847 0.044118 -0.002093 -0.041116 4.97092 23.63347 13.58250 -0.032592 0.006222 0.018989 0.86472 1.71171 12.44914 0.013054 0.015367 0.013956 0.79535 12.59654 15.14779 -0.045655 -0.055047 -0.027530 0.01209 21.24196 11.79463 -0.013454 0.006098 0.003475 7.76479 4.28917 13.83285 0.001614 0.011047 -0.016398 -0.40812 13.83764 21.18176 -0.010243 0.029622 0.015094 6.63681 14.58180 16.77798 -0.000304 0.002278 -0.015015 0.09705 21.08269 13.35265 0.011992 -0.012576 -0.005417 7.36442 4.21583 12.31020 0.002678 0.010079 0.019918 -0.07389 15.25894 20.61032 -0.022898 -0.021662 0.033000 6.25643 13.06931 17.00574 0.007770 -0.006923 -0.000759 1.04840 20.95252 8.95244 0.003707 0.003161 0.005535 5.06019 17.57794 16.91159 0.027069 0.005911 -0.015539 1.51602 19.91272 7.85952 0.012950 0.001167 -0.002798 3.61854 18.07637 17.28506 -0.020682 0.027247 0.005898 6.82181 1.53822 13.74936 -0.004535 -0.020269 -0.005677 7.34934 0.05619 13.75036 -0.029208 0.027824 -0.034191 6.13255 6.64919 18.39190 0.009717 -0.051993 0.032633 1.04042 8.66001 20.02094 -0.001026 0.029355 0.019229 6.06906 8.25656 18.48010 -0.006832 -0.038550 -0.003513 1.41372 7.06140 19.86194 0.005347 0.011661 -0.002126 1.72297 2.17244 17.74620 -0.043268 -0.042296 0.005814 0.88554 1.58244 16.52562 0.001578 -0.022315 0.038542 3.25273 22.08822 17.50286 0.038723 0.041520 -0.020235 4.07991 23.09017 18.40318 0.016928 -0.022247 -0.005104 -1.47529 24.37164 15.43847 0.044118 -0.002093 -0.041116 -0.25921 25.32950 15.14779 -0.045655 -0.055047 -0.027530 7.69137 1.84885 16.77798 -0.000304 0.002278 -0.015015 7.31099 0.33636 17.00574 0.007770 -0.006923 -0.000759 6.11475 4.84498 16.91159 0.027069 0.005911 -0.015539 4.67310 5.34342 17.28506 -0.020682 0.027247 0.005898 8.83325 7.92575 9.20186 -0.003080 0.002501 0.002412 4.72647 9.94247 10.29890 0.004526 0.000682 -0.002885 5.82744 6.64635 14.14891 -0.006825 0.007855 -0.013940 1.88916 19.03455 11.15606 -0.006318 0.000022 0.003399 5.84971 2.61332 18.84980 0.000704 0.014683 -0.013861 7.77869 20.65870 9.20186 -0.003080 0.002501 0.002412 -0.77557 17.40721 16.67847 -0.006269 0.009790 0.005114 3.67191 22.67542 10.29890 0.004526 0.000682 -0.002885 2.80567 15.71590 15.36616 0.002919 -0.026343 -0.007684 4.77288 19.37930 14.14891 -0.006825 0.007855 -0.013940 2.94372 6.30160 11.15606 -0.006318 0.000022 0.003399 4.79515 15.34627 18.84980 0.000704 0.014683 -0.013861 1.91683 12.67681 19.01181 -0.009571 -0.013379 -0.010169 0.27899 4.67425 16.67847 -0.006269 0.009790 0.005114 3.86023 2.98295 15.36616 0.002919 -0.026343 -0.007684 0.86227 25.40976 19.01181 -0.009571 -0.013379 -0.010169 1.62556 9.73331 10.33660 -0.000665 -0.006808 0.002277 7.70433 10.32570 11.22680 0.006736 -0.007248 0.015209 3.04315 6.02962 15.69382 0.001048 0.004049 -0.016476 4.65632 19.67147 9.64173 -0.000755 -0.000679 -0.010559 2.90368 3.55068 18.41309 -0.006988 0.014205 -0.019498 0.57100 22.46627 10.33660 -0.000665 -0.006808 0.002277 5.96562 16.19839 15.56954 -0.000152 0.008161 0.001094 6.64977 23.05865 11.22680 0.006736 -0.007248 0.015209 -0.15503 14.97738 14.52873 -0.002077 -0.019491 0.012146 1.98859 18.76258 15.69382 0.001048 0.004049 -0.016476 5.71088 6.93852 9.64173 -0.000755 -0.000679 -0.010559 1.84912 16.28363 18.41309 -0.006988 0.014205 -0.019498 4.73326 11.85843 19.83672 -0.010355 -0.007307 0.016464 7.02018 3.46543 15.56954 -0.000152 0.008161 0.001094 0.89953 2.24442 14.52873 -0.002077 -0.019491 0.012146 3.67870 24.59138 19.83672 -0.010355 -0.007307 0.016464 ----------------------------------------------------------------------------------- total drift: -0.013866 0.012729 0.006722 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3847833660 eV energy without entropy= -1372.3847833660 energy(sigma->0) = -1372.38478337 d Force = 0.3271144E-02[ 0.299E-02, 0.356E-02] d Energy = 0.3265942E-02 0.520E-05 d Force = 0.4113630E+00[ 0.414E+00, 0.409E+00] d Ewald = 0.4113632E+00-0.281E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003266 1 .order -0.003271 -0.003556 -0.002986 (g-gl).g = 0.233E-01 g.g = 0.235E-01 gl.gl = 0.153E-01 g(Force) = 0.235E-01 g(Stress)= 0.000E+00 ortho = 0.496E-04 gamma = 1.52105 trial = 0.15066 opt step = 0.60263 (harmonic = 0.93905) maximal distance =0.00805657 next E = -1372.392601 (d E = -0.01108) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8828640E-03 (-0.2987803E+00) number of electron 1120.0000012 magnetization augmentation part 70.0633881 magnetization free energy = -0.135164413808E+04 energy without entropy= -0.135164413808E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.6645488E-02 (-0.7521824E-02) number of electron 1120.0000012 magnetization augmentation part 70.0650681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9043 0.9043 free energy = -0.135165078357E+04 energy without entropy= -0.135165078357E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3798685E-03 (-0.1830489E-03) number of electron 1120.0000012 magnetization augmentation part 70.0637088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2843 1.0776 1.4910 free energy = -0.135165040370E+04 energy without entropy= -0.135165040370E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1292550E-03 (-0.1266676E-03) number of electron 1120.0000012 magnetization augmentation part 70.0626272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2521 1.8571 0.9497 0.9497 free energy = -0.135165027445E+04 energy without entropy= -0.135165027445E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.8010917E-05 (-0.2023745E-04) number of electron 1120.0000012 magnetization augmentation part 70.0629066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.3274 1.0417 1.0417 0.8589 free energy = -0.135165026643E+04 energy without entropy= -0.135165026643E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1526510E-05 (-0.6945236E-05) number of electron 1120.0000012 magnetization augmentation part 70.0629066 magnetization free energy = -0.135165026796E+04 energy without entropy= -0.135165026796E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2961 2 -42.6864 3 -43.2961 4 -42.7342 5 -42.8362 6 -42.8580 7 -42.6502 8 -42.6864 9 -42.5824 10 -42.7342 11 -42.8362 12 -42.9188 13 -42.8580 14 -42.6502 15 -42.5824 16 -42.9188 17 -98.0221 18 -98.7357 19 -98.6739 20 -98.1566 21 -98.0221 22 -98.4715 23 -98.7266 24 -98.7357 25 -98.6739 26 -98.1566 27 -98.6174 28 -98.4715 29 -98.7266 30 -98.4812 31 -98.6174 32 -98.4812 33 -77.6275 34 -77.8445 35 -77.8396 36 -77.1747 37 -78.7806 38 -77.6275 39 -78.0493 40 -78.3981 41 -78.2598 42 -78.4053 43 -77.6911 44 -78.2418 45 -78.3135 46 -77.4868 47 -78.3350 48 -77.9754 49 -77.9739 50 -77.8445 51 -78.2078 52 -78.3030 53 -77.8396 54 -78.1254 55 -78.4845 56 -78.2667 57 -78.2702 58 -77.8198 59 -77.1747 60 -77.7830 61 -78.0461 62 -78.5028 63 -78.5487 64 -78.8014 65 -78.6632 66 -78.8157 67 -78.4065 68 -78.1984 69 -78.7806 70 -78.7663 71 -79.1239 72 -78.5257 73 -78.6626 74 -78.8935 75 -78.1794 76 -78.0493 77 -78.3981 78 -78.0744 79 -78.2598 80 -78.4053 81 -77.6911 82 -78.2595 83 -78.2418 84 -78.3135 85 -77.4868 86 -78.1296 87 -78.3350 88 -77.9754 89 -77.9739 90 -78.1266 91 -78.2078 92 -78.3030 93 -78.0890 94 -78.1254 95 -78.4845 96 -78.1963 97 -78.2667 98 -78.2702 99 -77.8198 100 -78.1235 101 -77.7830 102 -78.0461 103 -77.8245 104 -78.5028 105 -78.7916 106 -78.1264 107 -78.8916 108 -78.5487 109 -78.8014 110 -78.6632 111 -78.7340 112 -78.8157 113 -78.4065 114 -78.1984 115 -78.8427 116 -78.7663 117 -79.1239 118 -79.2018 119 -78.5257 120 -78.6626 121 -78.8935 122 -78.6430 123 -78.1794 124 -78.5672 125 -78.0744 126 -78.2595 127 -78.1296 128 -78.1266 129 -78.0890 130 -78.1963 131 -78.1235 132 -77.8245 133 -78.7916 134 -78.1264 135 -78.8916 136 -78.7340 137 -78.8427 138 -79.2018 139 -78.6430 140 -78.5672 141 -42.5401 142 -42.0609 143 -41.8366 144 -42.1702 145 -41.8160 146 -42.0959 147 -41.5171 148 -41.5774 149 -42.2996 150 -42.4295 151 -41.9276 152 -41.8417 153 -41.8231 154 -42.1905 155 -41.7710 156 -41.2582 157 -42.5401 158 -42.0725 159 -42.3509 160 -42.0609 161 -42.0385 162 -42.3805 163 -41.5338 164 -42.1153 165 -42.8586 166 -42.1062 167 -42.0636 168 -41.8376 169 -41.6506 170 -42.3035 171 -41.8366 172 -42.5898 173 -42.1702 174 -42.2060 175 -41.3606 176 -43.0591 177 -41.5359 178 -40.8892 179 -41.8160 180 -42.0959 181 -41.5171 182 -41.8185 183 -41.5774 184 -42.2996 185 -42.4295 186 -42.2829 187 -41.9276 188 -41.8417 189 -41.8231 190 -42.2029 191 -42.1905 192 -41.7710 193 -41.2582 194 -41.7236 195 -42.0725 196 -42.3509 197 -42.6393 198 -42.0385 199 -42.3805 200 -42.8370 201 -41.5338 202 -42.1153 203 -42.8586 204 -42.1929 205 -42.1062 206 -42.0636 207 -41.8376 208 -41.9011 209 -41.6506 210 -42.1729 211 -42.3035 212 -42.1893 213 -42.5898 214 -42.2060 215 -41.3606 216 -43.0591 217 -41.5359 218 -40.8892 219 -41.8185 220 -42.2829 221 -42.2029 222 -41.7236 223 -42.6393 224 -42.8370 225 -42.1929 226 -41.9011 227 -42.1729 228 -42.1893 229 -39.1318 230 -38.5140 231 -38.7554 232 -38.6494 233 -38.8121 234 -39.1318 235 -38.9766 236 -38.5140 237 -38.7443 238 -38.7554 239 -38.6494 240 -38.8121 241 -38.8082 242 -38.9766 243 -38.7443 244 -38.8082 245 -96.4969 246 -96.2898 247 -97.0124 248 -96.6386 249 -96.7460 250 -96.4969 251 -97.3499 252 -96.2898 253 -97.1922 254 -97.0124 255 -96.6386 256 -96.7460 257 -96.2117 258 -97.3499 259 -97.1922 260 -96.2117 E-fermi : -3.3200 XC(G=0): -4.1899 alpha+bet : -3.4415 Fermi energy: -3.3200014483 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8385 2.00000 2 -31.8385 2.00000 3 -31.6984 2.00000 4 -31.6984 2.00000 5 -31.5433 2.00000 6 -31.5433 2.00000 7 -31.5341 2.00000 8 -31.5341 2.00000 9 -31.4817 2.00000 10 -31.4817 2.00000 11 -31.4786 2.00000 12 -31.4786 2.00000 13 -31.3685 2.00000 14 -31.3685 2.00000 15 -31.2350 2.00000 16 -31.2350 2.00000 17 -27.1473 2.00000 18 -27.1473 2.00000 19 -27.1437 2.00000 20 -27.1437 2.00000 21 -27.0073 2.00000 22 -27.0073 2.00000 23 -26.9729 2.00000 24 -26.9729 2.00000 25 -26.8995 2.00000 26 -26.8995 2.00000 27 -26.8100 2.00000 28 -26.8100 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-1.02402 15.15261 11.26967 0.008790 0.003326 -0.002796 7.02111 0.26831 10.61182 0.005879 0.013765 -0.020693 6.02531 10.89936 13.58321 -0.034768 0.011792 0.023517 -0.18863 14.44723 12.44959 0.006623 0.012203 -0.000238 1.06554 8.50976 11.79559 -0.011481 -0.001965 0.006022 6.70996 17.02223 13.83315 0.000052 0.007822 -0.007901 0.64601 1.10509 21.18152 -0.009905 0.036346 0.018876 1.15385 8.34876 13.35266 0.015571 -0.006820 0.011257 6.30949 16.94869 12.31051 0.006362 0.011358 0.022937 0.98056 2.52778 20.60974 -0.022973 -0.045684 0.037642 2.10319 8.21899 8.95336 0.003060 0.002179 0.004062 2.57162 7.18006 7.85988 0.006190 0.001932 0.005489 0.58143 24.32157 11.66670 -0.004386 -0.005194 -0.003412 5.76795 14.27053 13.75058 -0.002687 -0.008525 0.001601 0.25477 24.46973 13.19299 -0.028135 -0.024902 0.016961 6.29463 12.78864 13.74923 -0.011047 0.011989 -0.019756 5.07859 19.37807 18.39794 0.017601 -0.045189 0.025804 -0.01581 21.39351 20.02100 0.001097 0.019767 0.010653 5.01430 20.98519 18.47943 -0.000055 -0.039800 0.003679 0.36160 19.79428 19.86077 -0.009379 0.028389 -0.009881 5.90223 19.86543 11.26134 -0.003433 0.013043 -0.005758 1.85660 5.51449 14.06001 -0.021884 -0.020620 -0.008873 6.13064 13.12073 20.47872 0.013295 -0.022687 -0.022538 0.66847 14.90723 17.74643 -0.040140 -0.038952 0.013456 6.62719 21.14576 11.85455 -0.011721 -0.004072 -0.009547 1.11330 4.19658 13.60350 -0.000780 0.012046 0.022832 6.54823 14.63292 20.93605 0.031748 0.002297 -0.011581 -0.16745 14.31540 16.52686 -0.005706 -0.022390 0.025494 1.59520 20.49348 16.68399 0.030410 0.020611 -0.029942 6.02888 4.92219 8.81033 -0.024956 0.000883 0.012515 1.56689 18.13516 19.72490 -0.002407 -0.006050 -0.011384 4.30683 9.35639 17.50318 0.022101 0.039558 -0.018196 0.85286 21.11759 17.93883 -0.003260 0.011032 -0.012245 7.43226 4.56921 8.26538 0.048451 -0.003588 -0.014936 0.37018 17.99588 20.68872 0.028308 0.023371 -0.024435 5.13642 10.35280 18.40802 0.010789 -0.007666 -0.007701 6.48839 23.48077 13.40168 0.017150 -0.011298 -0.005431 0.03054 2.41965 11.26967 0.008790 0.003326 -0.002796 -0.42300 11.63822 15.43447 0.017498 0.001404 -0.027477 4.97075 23.63232 13.58321 -0.034768 0.011792 0.023517 0.86593 1.71428 12.44959 0.006623 0.012203 -0.000238 0.79176 12.59732 15.14464 -0.039501 -0.025201 -0.022546 0.01098 21.24271 11.79559 -0.011481 -0.001965 0.006022 7.76452 4.28928 13.83315 0.000052 0.007822 -0.007901 -0.40855 13.83804 21.18152 -0.009905 0.036346 0.018876 6.63703 14.58076 16.77667 0.001466 0.004066 -0.014746 0.09929 21.08172 13.35266 0.015571 -0.006820 0.011257 7.36405 4.21574 12.31051 0.006362 0.011358 0.022937 -0.07400 15.26074 20.60974 -0.022973 -0.045684 0.037642 6.25712 13.06846 17.00669 0.009416 -0.003970 0.001712 1.04863 20.95194 8.95336 0.003060 0.002179 0.004062 5.05976 17.58097 16.91043 0.029993 0.007926 -0.009553 1.51706 19.91302 7.85988 0.006190 0.001932 0.005489 3.61867 18.07833 17.28479 -0.030911 0.030257 0.006118 6.82250 1.53758 13.75058 -0.002687 -0.008525 0.001601 7.34919 0.05569 13.74923 -0.011047 0.011989 -0.019756 6.13315 6.64511 18.39794 0.017601 -0.045189 0.025804 1.03874 8.66056 20.02100 0.001097 0.019767 0.010653 6.06886 8.25223 18.47943 -0.000055 -0.039800 0.003679 1.41616 7.06133 19.86077 -0.009379 0.028389 -0.009881 1.72303 2.17427 17.74643 -0.040140 -0.038952 0.013456 0.88711 1.58244 16.52686 -0.005706 -0.022390 0.025494 3.25227 22.08934 17.50318 0.022101 0.039558 -0.018196 4.08186 23.08575 18.40802 0.010789 -0.007666 -0.007701 -1.47756 24.37118 15.43447 0.017498 0.001404 -0.027477 -0.26280 25.33027 15.14464 -0.039501 -0.025201 -0.022546 7.69159 1.84780 16.77667 0.001466 0.004066 -0.014746 7.31168 0.33550 17.00669 0.009416 -0.003970 0.001712 6.11432 4.84801 16.91043 0.029993 0.007926 -0.009553 4.67323 5.34537 17.28479 -0.030911 0.030257 0.006118 8.83290 7.92558 9.20252 -0.002590 0.003623 0.001018 4.72665 9.94264 10.29900 0.005309 -0.002235 -0.000432 5.82655 6.64698 14.14723 -0.006420 0.007284 -0.013052 1.88833 19.03441 11.15619 -0.004848 -0.001223 0.003272 5.85054 2.61691 18.84697 -0.000618 0.012209 -0.015599 7.77834 20.65854 9.20252 -0.002590 0.003623 0.001018 -0.77665 17.40818 16.67958 -0.004740 0.010441 0.004362 3.67209 22.67559 10.29900 0.005309 -0.002235 -0.000432 2.80522 15.71461 15.36508 0.004233 -0.024297 -0.005531 4.77199 19.37993 14.14723 -0.006420 0.007284 -0.013052 2.94289 6.30145 11.15619 -0.004848 -0.001223 0.003272 4.79598 15.34986 18.84697 -0.000618 0.012209 -0.015599 1.91604 12.67542 19.01037 -0.009165 -0.012514 -0.005939 0.27791 4.67522 16.67958 -0.004740 0.010441 0.004362 3.85978 2.98165 15.36508 0.004233 -0.024297 -0.005531 0.86148 25.40838 19.01037 -0.009165 -0.012514 -0.005939 1.62530 9.73215 10.33734 -0.000292 -0.000520 0.002715 7.70532 10.32515 11.22878 0.005679 -0.008139 0.014411 3.04136 6.03090 15.69194 0.006337 0.001038 -0.014164 4.65620 19.67223 9.64060 0.001641 -0.002518 -0.008085 2.90277 3.55292 18.41141 0.000008 0.015557 -0.016385 0.57074 22.46510 10.33734 -0.000292 -0.000520 0.002715 5.96589 16.19984 15.56975 -0.004033 0.005556 0.004936 6.65076 23.05810 11.22878 0.005679 -0.008139 0.014411 -0.15602 14.97529 14.53090 -0.002155 -0.016693 0.003920 1.98680 18.76385 15.69194 0.006337 0.001038 -0.014164 5.71076 6.93927 9.64060 0.001641 -0.002518 -0.008085 1.84822 16.28587 18.41141 0.000008 0.015557 -0.016385 4.73345 11.85761 19.83542 -0.009244 -0.005972 0.020308 7.02045 3.46688 15.56975 -0.004033 0.005556 0.004936 0.89854 2.24233 14.53090 -0.002155 -0.016693 0.003920 3.67890 24.59057 19.83542 -0.009244 -0.005972 0.020308 ----------------------------------------------------------------------------------- total drift: -0.004764 0.000535 0.014289 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3912882070 eV energy without entropy= -1372.3912882070 energy(sigma->0) = -1372.39128821 d Force = 0.6428623E-02[ 0.390E-02, 0.896E-02] d Energy = 0.6504841E-02-0.762E-04 d Force = 0.1266739E+01[ 0.129E+01, 0.124E+01] d Ewald = 0.1266738E+01 0.183E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2517030E-01 (-0.1196453E+01) number of electron 1120.0000019 magnetization augmentation part 70.0620135 magnetization free energy = -0.135162509613E+04 energy without entropy= -0.135162509613E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2664423E-01 (-0.3011640E-01) number of electron 1120.0000019 magnetization augmentation part 70.0659515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9034 0.9034 free energy = -0.135165174036E+04 energy without entropy= -0.135165174036E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1519244E-02 (-0.7352220E-03) number of electron 1120.0000019 magnetization augmentation part 70.0625000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 1.0813 1.4890 free energy = -0.135165022112E+04 energy without entropy= -0.135165022112E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5617701E-03 (-0.5005170E-03) number of electron 1120.0000019 magnetization augmentation part 70.0598558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 1.8661 0.9541 0.9541 free energy = -0.135164965935E+04 energy without entropy= -0.135164965935E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.3747189E-04 (-0.8196784E-04) number of electron 1120.0000019 magnetization augmentation part 70.0605142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 2.3197 1.0422 1.0422 0.8596 free energy = -0.135164962188E+04 energy without entropy= -0.135164962188E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1972207E-05 (-0.2853863E-04) number of electron 1120.0000019 magnetization augmentation part 70.0606123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 2.4357 1.0468 1.0468 0.9532 0.9532 free energy = -0.135164962385E+04 energy without entropy= -0.135164962385E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.7607741E-06 (-0.1711767E-05) number of electron 1120.0000019 magnetization augmentation part 70.0606123 magnetization free energy = -0.135164962461E+04 energy without entropy= -0.135164962461E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2912 2 -42.6799 3 -43.2912 4 -42.7281 5 -42.8341 6 -42.8381 7 -42.6647 8 -42.6799 9 -42.5766 10 -42.7281 11 -42.8341 12 -42.9213 13 -42.8381 14 -42.6647 15 -42.5766 16 -42.9213 17 -98.0270 18 -98.7305 19 -98.6695 20 -98.1629 21 -98.0270 22 -98.4766 23 -98.7240 24 -98.7305 25 -98.6695 26 -98.1629 27 -98.6132 28 -98.4766 29 -98.7240 30 -98.4794 31 -98.6132 32 -98.4794 33 -77.6104 34 -77.8470 35 -77.8470 36 -77.1963 37 -78.7780 38 -77.6104 39 -78.0666 40 -78.3837 41 -78.2504 42 -78.4066 43 -77.7054 44 -78.2430 45 -78.2891 46 -77.5182 47 -78.3353 48 -77.9737 49 -77.9605 50 -77.8470 51 -78.2119 52 -78.3113 53 -77.8470 54 -78.1404 55 -78.4960 56 -78.2520 57 -78.2748 58 -77.8083 59 -77.1963 60 -77.7643 61 -78.0316 62 -78.5046 63 -78.5517 64 -78.7943 65 -78.6741 66 -78.8027 67 -78.4070 68 -78.2250 69 -78.7780 70 -78.7738 71 -79.1204 72 -78.5191 73 -78.6591 74 -78.8827 75 -78.1742 76 -78.0666 77 -78.3837 78 -78.0712 79 -78.2504 80 -78.4066 81 -77.7054 82 -78.2569 83 -78.2430 84 -78.2891 85 -77.5182 86 -78.1236 87 -78.3353 88 -77.9737 89 -77.9605 90 -78.1152 91 -78.2119 92 -78.3113 93 -78.0848 94 -78.1404 95 -78.4960 96 -78.2027 97 -78.2520 98 -78.2748 99 -77.8083 100 -78.1234 101 -77.7643 102 -78.0316 103 -77.8162 104 -78.5046 105 -78.8007 106 -78.1181 107 -78.8760 108 -78.5517 109 -78.7943 110 -78.6741 111 -78.7331 112 -78.8027 113 -78.4070 114 -78.2250 115 -78.8323 116 -78.7738 117 -79.1204 118 -79.2149 119 -78.5191 120 -78.6591 121 -78.8827 122 -78.6478 123 -78.1742 124 -78.5771 125 -78.0712 126 -78.2569 127 -78.1236 128 -78.1152 129 -78.0848 130 -78.2027 131 -78.1234 132 -77.8162 133 -78.8007 134 -78.1181 135 -78.8760 136 -78.7331 137 -78.8323 138 -79.2149 139 -78.6478 140 -78.5771 141 -42.5256 142 -42.0658 143 -41.8103 144 -42.1691 145 -41.8124 146 -42.0798 147 -41.5275 148 -41.5791 149 -42.3047 150 -42.4452 151 -41.9258 152 -41.8353 153 -41.8560 154 -42.1650 155 -41.7788 156 -41.2769 157 -42.5256 158 -42.0802 159 -42.3390 160 -42.0658 161 -42.0465 162 -42.3692 163 -41.5252 164 -42.1172 165 -42.8521 166 -42.1114 167 -42.0585 168 -41.8189 169 -41.6470 170 -42.2932 171 -41.8103 172 -42.6052 173 -42.1691 174 -42.2275 175 -41.3511 176 -43.0415 177 -41.5292 178 -40.8627 179 -41.8124 180 -42.0797 181 -41.5275 182 -41.8198 183 -41.5791 184 -42.3047 185 -42.4452 186 -42.2878 187 -41.9258 188 -41.8353 189 -41.8560 190 -42.2007 191 -42.1650 192 -41.7788 193 -41.2769 194 -41.7183 195 -42.0802 196 -42.3390 197 -42.6738 198 -42.0465 199 -42.3692 200 -42.8600 201 -41.5252 202 -42.1172 203 -42.8521 204 -42.1978 205 -42.1114 206 -42.0585 207 -41.8189 208 -41.9047 209 -41.6470 210 -42.1782 211 -42.2932 212 -42.2015 213 -42.6052 214 -42.2275 215 -41.3511 216 -43.0415 217 -41.5292 218 -40.8627 219 -41.8198 220 -42.2878 221 -42.2007 222 -41.7183 223 -42.6738 224 -42.8600 225 -42.1978 226 -41.9047 227 -42.1782 228 -42.2015 229 -39.1303 230 -38.5161 231 -38.7493 232 -38.6402 233 -38.8214 234 -39.1303 235 -38.9653 236 -38.5161 237 -38.7466 238 -38.7493 239 -38.6402 240 -38.8214 241 -38.8027 242 -38.9653 243 -38.7466 244 -38.8027 245 -96.5015 246 -96.2914 247 -97.0042 248 -96.6378 249 -96.7469 250 -96.5015 251 -97.3506 252 -96.2914 253 -97.1958 254 -97.0042 255 -96.6378 256 -96.7469 257 -96.2057 258 -97.3506 259 -97.1958 260 -96.2057 E-fermi : -3.3178 XC(G=0): -4.1907 alpha+bet : -3.4415 Fermi energy: -3.3177982355 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8371 2.00000 2 -31.8371 2.00000 3 -31.6875 2.00000 4 -31.6875 2.00000 5 -31.5510 2.00000 6 -31.5510 2.00000 7 -31.5300 2.00000 8 -31.5300 2.00000 9 -31.4819 2.00000 10 -31.4819 2.00000 11 -31.4746 2.00000 12 -31.4746 2.00000 13 -31.3594 2.00000 14 -31.3594 2.00000 15 -31.2370 2.00000 16 -31.2370 2.00000 17 -27.1437 2.00000 18 -27.1437 2.00000 19 -27.1410 2.00000 20 -27.1409 2.00000 21 -26.9929 2.00000 22 -26.9929 2.00000 23 -26.9666 2.00000 24 -26.9666 2.00000 25 -26.8961 2.00000 26 -26.8961 2.00000 27 -26.8099 2.00000 28 -26.8099 2.00000 29 -26.4910 2.00000 30 -26.4910 2.00000 31 -26.3647 2.00000 32 -26.3647 2.00000 33 -23.8955 2.00000 34 -23.8955 2.00000 35 -23.7422 2.00000 36 -23.7422 2.00000 37 -23.6560 2.00000 38 -23.6560 2.00000 39 -23.6038 2.00000 40 -23.6019 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13.19088 -0.018102 -0.011244 0.007417 6.95799 7.13035 11.26123 0.012743 0.032892 0.014501 0.80067 18.24840 14.05982 -0.032937 -0.033793 -0.015953 7.18726 0.38701 20.47216 -0.003428 -0.050218 -0.023887 7.68363 8.41188 11.85567 -0.020483 -0.001206 -0.013881 0.05500 16.92916 13.60768 0.001509 0.000805 0.027748 7.60185 1.89653 20.93271 0.041560 -0.000633 -0.012130 2.65396 7.76553 16.68085 0.027580 0.003077 -0.046688 4.97611 17.65589 8.81023 -0.026222 -0.020768 0.006823 2.62566 5.40515 19.72646 0.008691 -0.034289 -0.047424 1.91145 8.38290 17.93810 0.010147 0.036764 -0.047293 6.37788 17.30435 8.26616 0.089407 0.000646 -0.028686 1.42629 5.26670 20.68952 0.037482 0.027988 -0.043951 8.58453 0.54350 10.64151 -0.024328 0.045321 -0.017979 7.54023 10.74188 13.40409 0.042644 -0.007479 -0.021282 -1.02082 15.15906 11.26985 0.009197 -0.016702 -0.002537 7.02555 0.26812 10.60913 -0.005429 0.011842 -0.022280 6.02499 10.89705 13.58462 -0.038747 0.022969 0.033011 -0.18621 14.45237 12.45051 -0.006275 0.005121 -0.031092 1.06331 8.51127 11.79752 -0.007556 -0.018373 0.011345 6.70941 17.02245 13.83374 -0.003116 0.001698 0.008594 0.64514 1.10590 21.18104 -0.008879 0.049902 0.026036 1.15834 8.34682 13.35268 0.022211 0.004608 0.044214 6.30875 16.94851 12.31111 0.013601 0.013709 0.029007 0.98033 2.53139 20.60858 -0.023150 -0.093764 0.047206 2.10366 8.21784 8.95522 0.001773 -0.000295 0.001349 2.57371 7.18065 7.86060 -0.006796 0.002985 0.021773 0.58383 24.31950 11.66503 0.003941 0.057805 0.069576 5.76932 14.26925 13.75303 0.000883 0.014448 0.015625 0.25364 24.46939 13.19088 -0.018102 -0.011244 0.007417 6.29433 12.78763 13.74697 0.025347 -0.019774 0.009152 5.07978 19.36992 18.41003 0.034451 -0.029411 0.012069 -0.01917 21.39461 20.02114 0.005336 -0.000494 -0.007394 5.01390 20.97652 18.47809 0.013303 -0.042621 0.018240 0.36649 19.79413 19.85843 -0.038037 0.060285 -0.024698 5.90343 19.86330 11.26123 0.012743 0.032892 0.014501 1.85523 5.51544 14.05982 -0.032937 -0.033793 -0.015953 6.13270 13.11996 20.47216 -0.003428 -0.050218 -0.023887 0.66859 14.91089 17.74690 -0.034378 -0.032893 0.028484 6.62907 21.14483 11.85567 -0.020483 -0.001206 -0.013881 1.10956 4.19621 13.60768 0.001509 0.000805 0.027748 6.54729 14.62949 20.93271 0.041560 -0.000633 -0.012130 -0.16431 14.31540 16.52933 -0.020299 -0.023124 -0.000194 1.59940 20.49848 16.68085 0.027580 0.003077 -0.046688 6.03067 4.92293 8.81023 -0.026222 -0.020768 0.006823 1.57110 18.13811 19.72646 0.008691 -0.034289 -0.047424 4.30590 9.35862 17.50381 -0.010653 0.035939 -0.013470 0.85689 21.11586 17.93810 0.010147 0.036764 -0.047293 7.43244 4.57139 8.26616 0.089407 0.000646 -0.028686 0.37173 17.99965 20.68952 0.037482 0.027988 -0.043951 5.14031 10.34395 18.41770 -0.001463 0.018553 -0.014285 6.48567 23.47483 13.40409 0.042644 -0.007479 -0.021282 0.03374 2.42610 11.26985 0.009197 -0.016702 -0.002537 -0.42755 11.63730 15.42646 -0.036368 0.008576 -0.000755 4.97043 23.63000 13.58462 -0.038747 0.022969 0.033011 0.86835 1.71941 12.45051 -0.006275 0.005121 -0.031092 0.78458 12.59887 15.13835 -0.027446 0.033761 -0.012793 0.00875 21.24422 11.79752 -0.007556 -0.018373 0.011345 7.76397 4.28949 13.83374 -0.003116 0.001698 0.008594 -0.40942 13.83885 21.18104 -0.008879 0.049902 0.026036 6.63748 14.57867 16.77404 0.005070 0.007017 -0.013766 0.10378 21.07978 13.35268 0.022211 0.004608 0.044214 7.36331 4.21555 12.31111 0.013601 0.013709 0.029007 -0.07423 15.26435 20.60858 -0.023150 -0.093764 0.047206 6.25850 13.06674 17.00857 0.013310 0.002646 0.007340 1.04910 20.95079 8.95522 0.001773 -0.000295 0.001349 5.05891 17.58702 16.90810 0.035859 0.011487 0.002828 1.51915 19.91361 7.86060 -0.006796 0.002985 0.021773 3.61894 18.08223 17.28426 -0.051402 0.036052 0.006569 6.82388 1.53629 13.75303 0.000883 0.014448 0.015625 7.34889 0.05467 13.74697 0.025347 -0.019774 0.009152 6.13434 6.63697 18.41003 0.034451 -0.029411 0.012069 1.03539 8.66165 20.02114 0.005336 -0.000494 -0.007394 6.06846 8.24357 18.47809 0.013303 -0.042621 0.018240 1.42105 7.06118 19.85843 -0.038037 0.060285 -0.024698 1.72315 2.17794 17.74690 -0.034378 -0.032893 0.028484 0.89025 1.58245 16.52933 -0.020299 -0.023124 -0.000194 3.25134 22.09157 17.50381 -0.010653 0.035939 -0.013470 4.08575 23.07691 18.41770 -0.001463 0.018553 -0.014285 -1.48211 24.37025 15.42646 -0.036368 0.008576 -0.000755 -0.26998 25.33183 15.13835 -0.027446 0.033761 -0.012793 7.69204 1.84572 16.77404 0.005070 0.007017 -0.013766 7.31306 0.33379 17.00857 0.013310 0.002646 0.007340 6.11346 4.85407 16.90810 0.035859 0.011487 0.002828 4.67350 5.34927 17.28426 -0.051402 0.036052 0.006569 8.83219 7.92525 9.20386 -0.002270 0.006779 -0.002412 4.72701 9.94297 10.29921 0.007113 -0.008543 0.003996 5.82477 6.64823 14.14386 -0.005891 0.005657 -0.012278 1.88667 19.03412 11.15645 -0.001112 -0.004021 0.001773 5.85219 2.62409 18.84130 -0.003151 0.002556 -0.019450 7.77763 20.65820 9.20386 -0.002270 0.006779 -0.002412 -0.77881 17.41012 16.68179 0.000431 0.009402 -0.000305 3.67245 22.67593 10.29921 0.007113 -0.008543 0.003996 2.80432 15.71201 15.36292 0.005449 -0.018607 -0.003032 4.77021 19.38118 14.14386 -0.005891 0.005657 -0.012278 2.94123 6.30117 11.15645 -0.001112 -0.004021 0.001773 4.79763 15.35704 18.84130 -0.003151 0.002556 -0.019450 1.91447 12.67265 19.00749 -0.008482 -0.010321 0.000672 0.27575 4.67717 16.68179 0.000431 0.009402 -0.000305 3.85888 2.97906 15.36292 0.005449 -0.018607 -0.003032 0.85991 25.40560 19.00749 -0.008482 -0.010321 0.000672 1.62479 9.72981 10.33883 0.000954 0.014783 0.001235 7.70731 10.32406 11.23275 0.004011 -0.010450 0.012216 3.03777 6.03344 15.68817 0.017650 -0.005047 -0.009986 4.65598 19.67373 9.63834 0.007202 -0.005907 -0.002647 2.90096 3.55739 18.40807 0.013706 0.019076 -0.010113 0.57023 22.46277 10.33883 0.000954 0.014783 0.001235 5.96644 16.20274 15.57017 -0.012299 0.000071 0.010580 6.65276 23.05701 11.23275 0.004011 -0.010450 0.012216 -0.15798 14.97111 14.53525 0.000156 -0.013649 -0.009211 1.98321 18.76640 15.68817 0.017650 -0.005047 -0.009986 5.71054 6.94078 9.63834 0.007202 -0.005907 -0.002647 1.84640 16.29035 18.40807 0.013706 0.019076 -0.010113 4.73384 11.85598 19.83282 -0.006969 -0.002466 0.029549 7.02099 3.46979 15.57017 -0.012299 0.000071 0.010580 0.89657 2.23816 14.53525 0.000156 -0.013649 -0.009211 3.67928 24.58894 19.83282 -0.006969 -0.002466 0.029549 ----------------------------------------------------------------------------------- total drift: 0.019192 -0.009654 0.009015 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3895416496 eV energy without entropy= -1372.3895416496 energy(sigma->0) = -1372.38954165 d Force =-0.1937349E-02[-0.117E-01, 0.780E-02] d Energy =-0.1746557E-02-0.191E-03 d Force = 0.2680407E+01[ 0.278E+01, 0.258E+01] d Ewald = 0.2680415E+01-0.808E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.6055611E-02 (-0.4293669E+00) number of electron 1120.0000015 magnetization augmentation part 70.0626358 magnetization free energy = -0.135164356824E+04 energy without entropy= -0.135164356824E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.9515378E-02 (-0.1073760E-01) number of electron 1120.0000015 magnetization augmentation part 70.0611601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9047 0.9047 free energy = -0.135165308362E+04 energy without entropy= -0.135165308362E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5141779E-03 (-0.2636697E-03) number of electron 1120.0000015 magnetization augmentation part 70.0618380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2828 1.0802 1.4855 free energy = -0.135165256944E+04 energy without entropy= -0.135165256944E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1619737E-03 (-0.1797298E-03) number of electron 1120.0000015 magnetization augmentation part 70.0627217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 1.8513 0.9497 0.9497 free energy = -0.135165240746E+04 energy without entropy= -0.135165240746E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4541536E-05 (-0.2847084E-04) number of electron 1120.0000015 magnetization augmentation part 70.0624203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3121 2.3112 1.0395 1.0395 0.8583 free energy = -0.135165240292E+04 energy without entropy= -0.135165240292E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.6964838E-05 (-0.9951969E-05) number of electron 1120.0000015 magnetization augmentation part 70.0624203 magnetization free energy = -0.135165240989E+04 energy without entropy= -0.135165240989E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.2932 2 -42.6822 3 -43.2932 4 -42.7305 5 -42.8346 6 -42.8479 7 -42.6577 8 -42.6822 9 -42.5804 10 -42.7305 11 -42.8346 12 -42.9194 13 -42.8479 14 -42.6577 15 -42.5804 16 -42.9194 17 -98.0246 18 -98.7321 19 -98.6699 20 -98.1606 21 -98.0246 22 -98.4735 23 -98.7251 24 -98.7321 25 -98.6699 26 -98.1606 27 -98.6140 28 -98.4735 29 -98.7251 30 -98.4808 31 -98.6140 32 -98.4808 33 -77.6213 34 -77.8472 35 -77.8417 36 -77.1843 37 -78.7792 38 -77.6213 39 -78.0568 40 -78.3919 41 -78.2555 42 -78.4044 43 -77.6981 44 -78.2406 45 -78.3019 46 -77.5022 47 -78.3327 48 -77.9723 49 -77.9690 50 -77.8472 51 -78.2104 52 -78.3073 53 -77.8417 54 -78.1305 55 -78.4876 56 -78.2590 57 -78.2700 58 -77.8168 59 -77.1843 60 -77.7751 61 -78.0393 62 -78.5041 63 -78.5493 64 -78.7976 65 -78.6683 66 -78.8085 67 -78.4055 68 -78.2105 69 -78.7792 70 -78.7701 71 -79.1218 72 -78.5221 73 -78.6607 74 -78.8899 75 -78.1760 76 -78.0568 77 -78.3919 78 -78.0718 79 -78.2555 80 -78.4044 81 -77.6981 82 -78.2579 83 -78.2406 84 -78.3019 85 -77.5022 86 -78.1264 87 -78.3327 88 -77.9723 89 -77.9690 90 -78.1189 91 -78.2104 92 -78.3073 93 -78.0883 94 -78.1305 95 -78.4876 96 -78.1998 97 -78.2590 98 -78.2700 99 -77.8168 100 -78.1219 101 -77.7751 102 -78.0393 103 -77.8223 104 -78.5041 105 -78.7969 106 -78.1217 107 -78.8847 108 -78.5493 109 -78.7976 110 -78.6683 111 -78.7341 112 -78.8085 113 -78.4055 114 -78.2105 115 -78.8380 116 -78.7701 117 -79.1218 118 -79.2074 119 -78.5221 120 -78.6607 121 -78.8899 122 -78.6457 123 -78.1760 124 -78.5718 125 -78.0718 126 -78.2579 127 -78.1264 128 -78.1189 129 -78.0883 130 -78.1998 131 -78.1219 132 -77.8223 133 -78.7969 134 -78.1217 135 -78.8847 136 -78.7341 137 -78.8380 138 -79.2074 139 -78.6457 140 -78.5718 141 -42.5341 142 -42.0623 143 -41.8271 144 -42.1708 145 -41.8138 146 -42.0878 147 -41.5222 148 -41.5779 149 -42.3007 150 -42.4370 151 -41.9248 152 -41.8377 153 -41.8391 154 -42.1777 155 -41.7729 156 -41.2679 157 -42.5341 158 -42.0769 159 -42.3455 160 -42.0623 161 -42.0431 162 -42.3754 163 -41.5296 164 -42.1159 165 -42.8560 166 -42.1075 167 -42.0609 168 -41.8311 169 -41.6480 170 -42.2978 171 -41.8271 172 -42.5977 173 -42.1708 174 -42.2165 175 -41.3564 176 -43.0506 177 -41.5309 178 -40.8786 179 -41.8138 180 -42.0878 181 -41.5222 182 -41.8203 183 -41.5779 184 -42.3007 185 -42.4370 186 -42.2848 187 -41.9248 188 -41.8377 189 -41.8391 190 -42.2006 191 -42.1777 192 -41.7729 193 -41.2679 194 -41.7207 195 -42.0769 196 -42.3455 197 -42.6537 198 -42.0431 199 -42.3754 200 -42.8466 201 -41.5296 202 -42.1159 203 -42.8560 204 -42.1957 205 -42.1075 206 -42.0609 207 -41.8311 208 -41.9032 209 -41.6480 210 -42.1757 211 -42.2978 212 -42.1949 213 -42.5977 214 -42.2165 215 -41.3564 216 -43.0506 217 -41.5309 218 -40.8786 219 -41.8203 220 -42.2848 221 -42.2006 222 -41.7207 223 -42.6537 224 -42.8466 225 -42.1957 226 -41.9032 227 -42.1757 228 -42.1949 229 -39.1306 230 -38.5159 231 -38.7520 232 -38.6436 233 -38.8185 234 -39.1306 235 -38.9710 236 -38.5159 237 -38.7458 238 -38.7520 239 -38.6436 240 -38.8185 241 -38.8053 242 -38.9710 243 -38.7458 244 -38.8053 245 -96.4987 246 -96.2909 247 -97.0083 248 -96.6375 249 -96.7477 250 -96.4987 251 -97.3506 252 -96.2909 253 -97.1936 254 -97.0083 255 -96.6375 256 -96.7477 257 -96.2091 258 -97.3506 259 -97.1936 260 -96.2091 E-fermi : -3.3195 XC(G=0): -4.1946 alpha+bet : -3.4415 Fermi energy: -3.3194551280 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8373 2.00000 2 -31.8373 2.00000 3 -31.6929 2.00000 4 -31.6929 2.00000 5 -31.5487 2.00000 6 -31.5487 2.00000 7 -31.5322 2.00000 8 -31.5322 2.00000 9 -31.4815 2.00000 10 -31.4815 2.00000 11 -31.4769 2.00000 12 -31.4769 2.00000 13 -31.3627 2.00000 14 -31.3627 2.00000 15 -31.2369 2.00000 16 -31.2369 2.00000 17 -27.1454 2.00000 18 -27.1454 2.00000 19 -27.1409 2.00000 20 -27.1409 2.00000 21 -26.9994 2.00000 22 -26.9994 2.00000 23 -26.9686 2.00000 24 -26.9686 2.00000 25 -26.8985 2.00000 26 -26.8985 2.00000 27 -26.8101 2.00000 28 -26.8101 2.00000 29 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0.132E+04 0.300E+00 0.373E+00 -.249E+00 -.120E-02 -.403E-03 0.245E-02 ----------------------------------------------------------------------------------------------- 0.186E+03 -.885E+02 -.845E+02 -.109E-11 0.318E-11 -.296E-11 -.186E+03 0.886E+02 0.845E+02 0.376E-01 -.486E-01 -.165E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.28951 15.12164 10.32482 -0.005269 0.040598 -0.009768 -0.39706 6.27060 12.67326 0.011899 0.010399 0.021063 2.34407 2.38868 10.32482 -0.005269 0.040598 -0.009768 1.56628 10.10709 15.98565 -0.016910 -0.015929 0.032016 5.81489 15.37083 9.78830 -0.009060 0.002211 0.027615 8.53071 7.55374 18.83431 -0.003336 0.001274 -0.002172 3.72918 12.77436 12.82285 -0.020548 0.012310 0.005114 -1.45162 19.00356 12.67326 0.011899 0.010399 0.021063 8.13673 13.93452 18.88387 0.021586 0.006307 0.013438 0.51172 22.84005 15.98565 -0.016910 -0.015929 0.032016 6.86945 2.63788 9.78830 -0.009060 0.002211 0.027615 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7.52816 13.27285 10.64045 -0.008996 0.036387 -0.010009 5.96833 13.00119 10.61074 0.001650 0.013029 -0.021465 1.63695 11.58778 11.66603 -0.000973 0.019895 0.025612 1.30888 11.73664 13.19215 -0.024145 -0.019483 0.013276 6.95727 7.13162 11.26130 0.002863 0.020938 0.002160 0.80149 18.24783 14.05994 -0.026184 -0.025739 -0.011525 7.18602 0.38747 20.47609 0.006222 -0.034612 -0.023227 7.68250 8.41244 11.85500 -0.015152 -0.003463 -0.011201 0.05725 16.92939 13.60517 0.000231 0.008259 0.024656 7.60241 1.89859 20.93471 0.035788 0.000745 -0.011665 2.65144 7.76253 16.68273 0.029154 0.013643 -0.036812 4.97504 17.65544 8.81029 -0.025378 -0.007818 0.010076 2.62314 5.40339 19.72553 0.002031 -0.017259 -0.026196 1.90903 8.38394 17.93853 0.001795 0.021440 -0.026073 6.37777 17.30304 8.26569 0.065126 -0.001939 -0.020354 1.42536 5.26444 20.68904 0.031691 0.025101 -0.032396 8.58272 0.53989 10.64045 -0.008996 0.036387 -0.010009 7.54186 10.74543 13.40264 0.027473 -0.010066 -0.011782 -1.02274 15.15519 11.26974 0.008633 -0.004204 -0.002887 7.02289 0.26823 10.61074 0.001650 0.013029 -0.021465 6.02518 10.89844 13.58378 -0.036275 0.016165 0.027391 -0.18766 14.44929 12.44996 0.001430 0.009600 -0.012597 1.06465 8.51036 11.79637 -0.009870 -0.009087 0.008542 6.70974 17.02232 13.83338 -0.001003 0.005872 -0.001790 0.64566 1.10541 21.18133 -0.009289 0.041642 0.021744 1.15565 8.34799 13.35267 0.018245 -0.002682 0.024590 6.30920 16.94862 12.31075 0.009381 0.012278 0.025337 0.98046 2.52923 20.60928 -0.022844 -0.065750 0.041429 2.10338 8.21853 8.95411 0.002670 0.000906 0.002860 2.57245 7.18030 7.86017 0.001137 0.002228 0.012049 0.58239 24.32074 11.66603 -0.000973 0.019895 0.025612 5.76850 14.27002 13.75156 -0.001034 0.000506 0.007045 0.25432 24.46959 13.19215 -0.024145 -0.019483 0.013276 6.29451 12.78824 13.74832 0.003577 -0.000542 -0.008158 5.07907 19.37481 18.40278 0.024762 -0.038465 0.020156 -0.01716 21.39395 20.02106 0.002723 0.012149 0.003454 5.01414 20.98172 18.47889 0.005019 -0.039900 0.009236 0.36356 19.79422 19.85983 -0.021836 0.043293 -0.017012 5.90271 19.86458 11.26130 0.002863 0.020938 0.002160 1.85605 5.51487 14.05994 -0.026184 -0.025739 -0.011525 6.13146 13.12043 20.47609 0.006222 -0.034612 -0.023227 0.66852 14.90870 17.74662 -0.038508 -0.037288 0.019272 6.62794 21.14539 11.85500 -0.015152 -0.003463 -0.011201 1.11181 4.19643 13.60517 0.000231 0.008259 0.024656 6.54785 14.63155 20.93471 0.035788 0.000745 -0.011665 -0.16619 14.31540 16.52785 -0.011662 -0.022617 0.014411 1.59688 20.49549 16.68273 0.029154 0.013643 -0.036812 6.02960 4.92249 8.81029 -0.025378 -0.007818 0.010076 1.56858 18.13634 19.72553 0.002031 -0.017259 -0.026196 4.30646 9.35728 17.50343 0.008787 0.037995 -0.016073 0.85447 21.11690 17.93853 0.001795 0.021440 -0.026073 7.43233 4.57009 8.26569 0.065126 -0.001939 -0.020354 0.37080 17.99739 20.68904 0.031691 0.025101 -0.032396 5.13798 10.34926 18.41189 0.006120 0.002819 -0.009941 6.48730 23.47839 13.40264 0.027473 -0.010066 -0.011782 0.03182 2.42224 11.26974 0.008633 -0.004204 -0.002887 -0.42483 11.63785 15.43126 -0.004132 0.004091 -0.016261 4.97062 23.63139 13.58378 -0.036275 0.016165 0.027391 0.86690 1.71633 12.44996 0.001430 0.009600 -0.012597 0.78888 12.59794 15.14212 -0.034980 -0.001787 -0.018497 0.01009 21.24332 11.79637 -0.009870 -0.009087 0.008542 7.76430 4.28937 13.83338 -0.001003 0.005872 -0.001790 -0.40890 13.83837 21.18133 -0.009289 0.041642 0.021744 6.63721 14.57992 16.77562 0.003001 0.005292 -0.014476 0.10109 21.08094 13.35267 0.018245 -0.002682 0.024590 7.36376 4.21567 12.31075 0.009381 0.012278 0.025337 -0.07409 15.26218 20.60928 -0.022844 -0.065750 0.041429 6.25767 13.06777 17.00744 0.011173 -0.001637 0.004149 1.04882 20.95148 8.95411 0.002670 0.000906 0.002860 5.05942 17.58339 16.90950 0.032477 0.009647 -0.004530 1.51790 19.91325 7.86017 0.001137 0.002228 0.012049 3.61878 18.07989 17.28458 -0.039115 0.032874 0.005999 6.82306 1.53706 13.75156 -0.001034 0.000506 0.007045 7.34907 0.05528 13.74832 0.003577 -0.000542 -0.008158 6.13363 6.64185 18.40278 0.024762 -0.038465 0.020156 1.03740 8.66100 20.02106 0.002723 0.012149 0.003454 6.06870 8.24876 18.47889 0.005019 -0.039900 0.009236 1.41812 7.06127 19.85983 -0.021836 0.043293 -0.017012 1.72308 2.17574 17.74662 -0.038508 -0.037288 0.019272 0.88837 1.58244 16.52785 -0.011662 -0.022617 0.014411 3.25190 22.09024 17.50343 0.008787 0.037995 -0.016073 4.08342 23.08221 18.41189 0.006120 0.002819 -0.009941 -1.47939 24.37081 15.43126 -0.004132 0.004091 -0.016261 -0.26568 25.33090 15.14212 -0.034980 -0.001787 -0.018497 7.69177 1.84697 16.77562 0.003001 0.005292 -0.014476 7.31223 0.33482 17.00744 0.011173 -0.001637 0.004149 6.11398 4.85044 16.90950 0.032477 0.009647 -0.004530 4.67334 5.34693 17.28458 -0.039115 0.032874 0.005999 8.83261 7.92545 9.20306 -0.002240 0.005105 -0.000472 4.72679 9.94277 10.29908 0.006517 -0.004818 0.001323 5.82584 6.64748 14.14588 -0.005465 0.007000 -0.012766 1.88767 19.03429 11.15629 -0.003047 -0.002491 0.002040 5.85120 2.61978 18.84470 -0.001326 0.007136 -0.017820 7.77805 20.65840 9.20306 -0.002240 0.005105 -0.000472 -0.77751 17.40896 16.68046 -0.002540 0.010833 0.002430 3.67224 22.67573 10.29908 0.006517 -0.004818 0.001323 2.80486 15.71357 15.36421 0.004890 -0.022039 -0.005055 4.77128 19.38043 14.14588 -0.005465 0.007000 -0.012766 2.94223 6.30134 11.15629 -0.003047 -0.002491 0.002040 4.79664 15.35274 18.84470 -0.001326 0.007136 -0.017820 1.91541 12.67431 19.00922 -0.009468 -0.012809 -0.003915 0.27704 4.67600 16.68046 -0.002540 0.010833 0.002430 3.85942 2.98061 15.36421 0.004890 -0.022039 -0.005055 0.86085 25.40727 19.00922 -0.009468 -0.012809 -0.003915 1.62510 9.73121 10.33794 -0.000414 0.006518 0.002430 7.70612 10.32471 11.23037 0.004829 -0.009151 0.014096 3.03992 6.03192 15.69043 0.011122 -0.002295 -0.012517 4.65611 19.67283 9.63969 0.003699 -0.003157 -0.005515 2.90205 3.55471 18.41007 0.005689 0.017925 -0.013812 0.57054 22.46417 10.33794 -0.000414 0.006518 0.002430 5.96611 16.20100 15.56992 -0.007002 0.003647 0.007358 6.65156 23.05767 11.23037 0.004829 -0.009151 0.014096 -0.15680 14.97361 14.53264 -0.001143 -0.017262 0.001012 1.98536 18.76487 15.69043 0.011122 -0.002295 -0.012517 5.71067 6.93987 9.63969 0.003699 -0.003157 -0.005515 1.84749 16.28766 18.41007 0.005689 0.017925 -0.013812 4.73361 11.85696 19.83438 -0.009043 -0.003675 0.024521 7.02067 3.46805 15.56992 -0.007002 0.003647 0.007358 0.89775 2.24066 14.53264 -0.001143 -0.017262 0.001012 3.67905 24.58991 19.83438 -0.009043 -0.003675 0.024521 ----------------------------------------------------------------------------------- total drift: -0.013793 -0.008224 0.001835 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3930025413 eV energy without entropy= -1372.3930025413 energy(sigma->0) = -1372.39300254 d Force = 0.3271115E-02[-0.456E-03, 0.700E-02] d Energy = 0.3460892E-02-0.190E-03 d Force =-0.1630388E+01[-0.160E+01,-0.167E+01] d Ewald =-0.1630392E+01 0.413E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2673719E-02 (-0.1083433E+00) number of electron 1120.0000018 magnetization augmentation part 70.0679169 magnetization free energy = -0.135165507664E+04 energy without entropy= -0.135165507664E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2504540E-02 (-0.2902685E-02) number of electron 1120.0000018 magnetization augmentation part 70.0672165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0279 1.0279 free energy = -0.135165758118E+04 energy without entropy= -0.135165758118E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1886232E-03 (-0.8183692E-04) number of electron 1120.0000018 magnetization augmentation part 70.0672864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 1.0557 1.6549 free energy = -0.135165739256E+04 energy without entropy= -0.135165739256E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4880082E-04 (-0.4496109E-04) number of electron 1120.0000018 magnetization augmentation part 70.0675379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 1.9958 0.9915 0.9915 free energy = -0.135165734376E+04 energy without entropy= -0.135165734376E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.8075658E-05 (-0.7449290E-05) number of electron 1120.0000018 magnetization augmentation part 70.0675379 magnetization free energy = -0.135165733568E+04 energy without entropy= -0.135165733568E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3029 2 -42.6842 3 -43.3029 4 -42.7290 5 -42.8378 6 -42.8499 7 -42.6606 8 -42.6842 9 -42.5824 10 -42.7290 11 -42.8378 12 -42.9182 13 -42.8499 14 -42.6606 15 -42.5824 16 -42.9182 17 -98.0242 18 -98.7346 19 -98.6714 20 -98.1558 21 -98.0242 22 -98.4747 23 -98.7306 24 -98.7346 25 -98.6714 26 -98.1558 27 -98.6133 28 -98.4747 29 -98.7306 30 -98.4789 31 -98.6133 32 -98.4789 33 -77.6273 34 -77.8460 35 -77.8540 36 -77.1669 37 -78.7812 38 -77.6273 39 -78.0532 40 -78.4006 41 -78.2513 42 -78.4052 43 -77.6903 44 -78.2433 45 -78.3084 46 -77.4826 47 -78.3333 48 -77.9774 49 -77.9778 50 -77.8460 51 -78.2113 52 -78.3031 53 -77.8540 54 -78.1281 55 -78.4898 56 -78.2693 57 -78.2653 58 -77.8210 59 -77.1669 60 -77.7866 61 -78.0536 62 -78.5060 63 -78.5525 64 -78.8020 65 -78.6664 66 -78.8058 67 -78.4061 68 -78.2118 69 -78.7812 70 -78.7694 71 -79.1259 72 -78.5234 73 -78.6631 74 -78.8888 75 -78.1763 76 -78.0532 77 -78.4006 78 -78.0691 79 -78.2513 80 -78.4052 81 -77.6903 82 -78.2582 83 -78.2433 84 -78.3084 85 -77.4826 86 -78.1233 87 -78.3333 88 -77.9774 89 -77.9778 90 -78.1216 91 -78.2113 92 -78.3031 93 -78.0913 94 -78.1281 95 -78.4898 96 -78.1910 97 -78.2693 98 -78.2653 99 -77.8210 100 -78.1200 101 -77.7866 102 -78.0536 103 -77.8243 104 -78.5060 105 -78.7981 106 -78.1230 107 -78.8842 108 -78.5525 109 -78.8020 110 -78.6664 111 -78.7398 112 -78.8058 113 -78.4061 114 -78.2118 115 -78.8346 116 -78.7694 117 -79.1259 118 -79.2133 119 -78.5234 120 -78.6631 121 -78.8888 122 -78.6476 123 -78.1763 124 -78.5745 125 -78.0691 126 -78.2582 127 -78.1233 128 -78.1216 129 -78.0913 130 -78.1910 131 -78.1200 132 -77.8243 133 -78.7981 134 -78.1230 135 -78.8842 136 -78.7398 137 -78.8346 138 -79.2133 139 -78.6476 140 -78.5745 141 -42.5426 142 -42.0695 143 -41.8308 144 -42.1584 145 -41.8156 146 -42.0936 147 -41.5214 148 -41.5753 149 -42.3057 150 -42.4408 151 -41.9238 152 -41.8405 153 -41.8327 154 -42.1800 155 -41.7674 156 -41.2762 157 -42.5426 158 -42.0760 159 -42.3487 160 -42.0695 161 -42.0430 162 -42.3792 163 -41.5340 164 -42.1192 165 -42.8450 166 -42.1045 167 -42.0690 168 -41.8332 169 -41.6471 170 -42.3002 171 -41.8308 172 -42.6017 173 -42.1584 174 -42.2209 175 -41.3551 176 -43.0460 177 -41.5388 178 -40.8805 179 -41.8156 180 -42.0936 181 -41.5214 182 -41.8402 183 -41.5753 184 -42.3057 185 -42.4408 186 -42.2964 187 -41.9238 188 -41.8405 189 -41.8327 190 -42.2031 191 -42.1800 192 -41.7674 193 -41.2762 194 -41.7227 195 -42.0760 196 -42.3487 197 -42.6671 198 -42.0430 199 -42.3792 200 -42.8573 201 -41.5340 202 -42.1192 203 -42.8450 204 -42.1968 205 -42.1045 206 -42.0690 207 -41.8332 208 -41.9066 209 -41.6471 210 -42.1785 211 -42.3002 212 -42.1958 213 -42.6017 214 -42.2209 215 -41.3551 216 -43.0460 217 -41.5388 218 -40.8805 219 -41.8402 220 -42.2964 221 -42.2031 222 -41.7227 223 -42.6671 224 -42.8573 225 -42.1968 226 -41.9066 227 -42.1785 228 -42.1958 229 -39.1314 230 -38.5162 231 -38.7562 232 -38.6477 233 -38.8169 234 -39.1314 235 -38.9729 236 -38.5162 237 -38.7488 238 -38.7562 239 -38.6477 240 -38.8169 241 -38.8043 242 -38.9729 243 -38.7488 244 -38.8043 245 -96.4994 246 -96.2928 247 -97.0092 248 -96.6398 249 -96.7453 250 -96.4994 251 -97.3537 252 -96.2928 253 -97.1967 254 -97.0092 255 -96.6398 256 -96.7453 257 -96.2055 258 -97.3537 259 -97.1967 260 -96.2055 E-fermi : -3.3202 XC(G=0): -4.1979 alpha+bet : -3.4415 Fermi energy: -3.3202489872 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8381 2.00000 2 -31.8381 2.00000 3 -31.6949 2.00000 4 -31.6949 2.00000 5 -31.5470 2.00000 6 -31.5470 2.00000 7 -31.5313 2.00000 8 -31.5313 2.00000 9 -31.4846 2.00000 10 -31.4846 2.00000 11 -31.4810 2.00000 12 -31.4810 2.00000 13 -31.3668 2.00000 14 -31.3668 2.00000 15 -31.2371 2.00000 16 -31.2371 2.00000 17 -27.1489 2.00000 18 -27.1489 2.00000 19 -27.1437 2.00000 20 -27.1437 2.00000 21 -27.0039 2.00000 22 -27.0039 2.00000 23 -26.9702 2.00000 24 -26.9702 2.00000 25 -26.8995 2.00000 26 -26.8995 2.00000 27 -26.8141 2.00000 28 -26.8141 2.00000 29 -26.4957 2.00000 30 -26.4956 2.00000 31 -26.3641 2.00000 32 -26.3641 2.00000 33 -23.8922 2.00000 34 -23.8922 2.00000 35 -23.7502 2.00000 36 -23.7501 2.00000 37 -23.6514 2.00000 38 -23.6514 2.00000 39 -23.6097 2.00000 40 -23.6082 2.00000 41 -23.6039 2.00000 42 -23.6019 2.00000 43 -23.4700 2.00000 44 -23.4697 2.00000 45 -23.4624 2.00000 46 -23.4616 2.00000 47 -23.4155 2.00000 48 -23.4142 2.00000 49 -23.4116 2.00000 50 -23.4110 2.00000 51 -23.3608 2.00000 52 -23.3606 2.00000 53 -23.3210 2.00000 54 -23.3193 2.00000 55 -23.3089 2.00000 56 -23.3080 2.00000 57 -23.2912 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2.65296 7.76409 16.68142 0.024750 0.014948 -0.033690 4.97524 17.65556 8.81038 -0.026783 -0.002812 0.010770 2.62434 5.40401 19.72566 -0.012436 -0.005730 -0.009640 1.91018 8.38371 17.93803 -0.007044 0.018832 -0.017789 6.37858 17.30363 8.26567 0.045676 -0.009448 -0.015128 1.42616 5.26579 20.68889 0.011572 0.005397 -0.024310 8.58346 0.54200 10.64083 0.013044 0.025886 0.003262 7.54142 10.74365 13.40318 0.026408 -0.008043 -0.014590 -1.02174 15.15695 11.26976 0.001156 -0.003617 -0.003306 7.02416 0.26833 10.60974 -0.007476 0.001579 -0.014049 6.02467 10.89798 13.58449 -0.033358 0.017194 0.027258 -0.18696 14.45084 12.45007 -0.001555 0.006912 -0.010065 1.06391 8.51068 11.79701 -0.007037 -0.003620 -0.001016 6.70957 17.02245 13.83353 -0.001908 0.003559 0.000542 0.64531 1.10613 21.18145 0.009057 0.055782 -0.009646 1.15712 8.34741 13.35296 0.013874 -0.008671 0.013342 6.30910 16.94871 12.31121 -0.004234 -0.001178 0.007803 0.98014 2.52947 20.60943 -0.021353 -0.043981 0.042096 2.10354 8.21822 8.95466 0.001522 -0.003028 0.000889 2.57305 7.18049 7.86051 0.005788 0.001466 0.005689 0.58306 24.32039 11.66586 -0.001510 0.015855 0.014804 5.76887 14.26966 13.75233 -0.000090 0.008199 0.011880 0.25372 24.46927 13.19171 0.002808 0.007762 -0.026515 6.29447 12.78795 13.74760 0.013536 -0.009091 0.000694 5.07969 19.37207 18.40640 0.027269 -0.030438 0.016727 -0.01807 21.39440 20.02113 0.003203 -0.004473 -0.007710 5.01409 20.97882 18.47862 -0.002930 -0.024373 0.005667 0.36468 19.79468 19.85898 -0.019381 0.038238 -0.010358 5.90308 19.86423 11.26129 0.007583 0.020836 0.007502 1.85536 5.51484 14.05975 -0.019720 -0.020964 -0.003738 6.13211 13.11981 20.47398 -0.002287 -0.037474 -0.020228 0.66810 14.90929 17.74698 -0.005630 0.004078 0.028014 6.62830 21.14509 11.85518 -0.015387 -0.015096 -0.008340 1.11076 4.19642 13.60663 -0.000382 0.008139 0.022651 6.54800 14.63059 20.93364 0.023216 0.026110 -0.000082 -0.16545 14.31514 16.52871 -0.014604 -0.014462 -0.009477 1.59840 20.49705 16.68142 0.024750 0.014948 -0.033690 6.02980 4.92260 8.81038 -0.026783 -0.002812 0.010770 1.56978 18.13697 19.72566 -0.012436 -0.005730 -0.009640 4.30630 9.35835 17.50342 -0.009047 0.035090 -0.015359 0.85562 21.11666 17.93803 -0.007044 0.018832 -0.017789 7.43314 4.57068 8.26567 0.045676 -0.009448 -0.015128 0.37161 17.99874 20.68889 0.011572 0.005397 -0.024310 5.13914 10.34681 18.41449 -0.000039 0.018386 -0.003200 6.48686 23.47661 13.40318 0.026408 -0.008043 -0.014590 0.03282 2.42400 11.26976 0.001156 -0.003617 -0.003306 -0.42615 11.63764 15.42883 -0.027303 0.005413 -0.006108 4.97011 23.63093 13.58449 -0.033358 0.017194 0.027258 0.86760 1.71789 12.45007 -0.001555 0.006912 -0.010065 0.78646 12.59836 15.14014 -0.028802 0.022791 -0.015021 0.00935 21.24363 11.79701 -0.007037 -0.003620 -0.001016 7.76413 4.28949 13.83353 -0.001908 0.003559 0.000542 -0.40925 13.83908 21.18145 0.009057 0.055782 -0.009646 6.63737 14.57940 16.77471 0.003306 0.000391 -0.011975 0.10256 21.08037 13.35296 0.013874 -0.008671 0.013342 7.36366 4.21576 12.31121 -0.004234 -0.001178 0.007803 -0.07442 15.26243 20.60943 -0.021353 -0.043981 0.042096 6.25819 13.06727 17.00802 0.003066 -0.011685 -0.002606 1.04898 20.95117 8.95466 0.001522 -0.003028 0.000889 5.05956 17.58520 16.90879 0.028965 0.009626 -0.004168 1.51849 19.91345 7.86051 0.005788 0.001466 0.005689 3.61840 18.08137 17.28450 -0.033346 0.030784 0.005793 6.82343 1.53671 13.75233 -0.000090 0.008199 0.011880 7.34903 0.05499 13.74760 0.013536 -0.009091 0.000694 6.13425 6.63912 18.40640 0.027269 -0.030438 0.016727 1.03649 8.66145 20.02113 0.003203 -0.004473 -0.007710 6.06865 8.24587 18.47862 -0.002930 -0.024373 0.005667 1.41924 7.06173 19.85898 -0.019381 0.038238 -0.010358 1.72266 2.17634 17.74698 -0.005630 0.004078 0.028014 0.88911 1.58218 16.52871 -0.014604 -0.014462 -0.009477 3.25174 22.09130 17.50342 -0.009047 0.035090 -0.015359 4.08458 23.07976 18.41449 -0.000039 0.018386 -0.003200 -1.48071 24.37059 15.42883 -0.027303 0.005413 -0.006108 -0.26810 25.33131 15.14014 -0.028802 0.022791 -0.015021 7.69193 1.84644 16.77471 0.003306 0.000391 -0.011975 7.31275 0.33432 17.00802 0.003066 -0.011685 -0.002606 6.11411 4.85225 16.90879 0.028965 0.009626 -0.004168 4.67296 5.34841 17.28450 -0.033346 0.030784 0.005793 8.83239 7.92542 9.20343 -0.001595 0.005900 -0.000827 4.72697 9.94281 10.29916 0.005397 -0.002552 -0.001150 5.82528 6.64791 14.14478 -0.005229 0.006905 -0.010424 1.88717 19.03418 11.15639 -0.004035 -0.000825 0.000058 5.85165 2.62188 18.84290 -0.002198 0.004570 -0.014540 7.77783 20.65837 9.20343 -0.001595 0.005900 -0.000827 -0.77815 17.40963 16.68111 0.000029 0.008901 0.000823 3.67241 22.67576 10.29916 0.005397 -0.002552 -0.001150 2.80467 15.71258 15.36355 0.004790 -0.020489 -0.002806 4.77072 19.38086 14.14478 -0.005229 0.006905 -0.010424 2.94173 6.30123 11.15639 -0.004035 -0.000825 0.000058 4.79709 15.35484 18.84290 -0.002198 0.004570 -0.014540 1.91486 12.67338 19.00836 -0.008081 -0.012011 -0.001081 0.27641 4.67667 16.68111 0.000029 0.008901 0.000823 3.85922 2.97963 15.36355 0.004790 -0.020489 -0.002806 0.86030 25.40634 19.00836 -0.008081 -0.012011 -0.001081 1.62495 9.73063 10.33839 0.000624 0.008080 0.001470 7.70674 10.32430 11.23165 0.004737 -0.012377 0.012041 3.03904 6.03260 15.68923 0.014370 -0.004092 -0.011313 4.65609 19.67322 9.63900 0.004773 -0.003280 -0.002276 2.90160 3.55617 18.40897 0.010595 0.020387 -0.010442 0.57039 22.46359 10.33839 0.000624 0.008080 0.001470 5.96618 16.20186 15.57012 -0.007877 0.002890 0.008177 6.65218 23.05725 11.23165 0.004737 -0.012377 0.012041 -0.15737 14.97224 14.53387 -0.000887 -0.014583 -0.004553 1.98448 18.76556 15.68923 0.014370 -0.004092 -0.011313 5.71065 6.94026 9.63900 0.004773 -0.003280 -0.002276 1.84705 16.28913 18.40897 0.010595 0.020387 -0.010442 4.73361 11.85646 19.83394 -0.008573 -0.002974 0.026395 7.02074 3.46890 15.57012 -0.007877 0.002890 0.008177 0.89719 2.23929 14.53387 -0.000887 -0.014583 -0.004553 3.67905 24.58941 19.83394 -0.008573 -0.002974 0.026395 ----------------------------------------------------------------------------------- total drift: -0.020392 -0.008265 0.006401 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3974124781 eV energy without entropy= -1372.3974124781 energy(sigma->0) = -1372.39741248 d Force = 0.4528184E-02[ 0.273E-02, 0.632E-02] d Energy = 0.4409937E-02 0.118E-03 d Force =-0.8294360E+00[-0.825E+00,-0.834E+00] d Ewald =-0.8294409E+00 0.490E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004410 1 .order -0.004528 -0.006324 -0.002733 (g-gl).g = 0.247E-01 g.g = 0.253E-01 gl.gl = 0.235E-01 g(Force) = 0.253E-01 g(Stress)= 0.000E+00 ortho = 0.842E-03 gamma = 1.05100 trial = 0.24120 opt step = 0.60542 (harmonic = 0.42478) maximal distance =0.00909526 next E = -1372.399069 (d E = -0.00607) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4402984E-02 (-0.2473614E+00) number of electron 1120.0000021 magnetization augmentation part 70.0758782 magnetization free energy = -0.135165294077E+04 energy without entropy= -0.135165294077E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.5763025E-02 (-0.6642292E-02) number of electron 1120.0000021 magnetization augmentation part 70.0749560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0357 1.0357 free energy = -0.135165870380E+04 energy without entropy= -0.135165870380E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4233172E-03 (-0.1832694E-03) number of electron 1120.0000021 magnetization augmentation part 70.0749496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 1.0462 1.6922 free energy = -0.135165828048E+04 energy without entropy= -0.135165828048E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1062165E-03 (-0.1011880E-03) number of electron 1120.0000021 magnetization augmentation part 70.0753287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 2.0148 1.0038 1.0038 free energy = -0.135165817426E+04 energy without entropy= -0.135165817426E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1384605E-04 (-0.1811710E-04) number of electron 1120.0000021 magnetization augmentation part 70.0751736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 2.4020 1.0917 1.0917 0.8177 free energy = -0.135165816042E+04 energy without entropy= -0.135165816042E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3260633E-05 (-0.4061322E-05) number of electron 1120.0000021 magnetization augmentation part 70.0751736 magnetization free energy = -0.135165816368E+04 energy without entropy= -0.135165816368E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3207 2 -42.6880 3 -43.3207 4 -42.7258 5 -42.8442 6 -42.8514 7 -42.6675 8 -42.6880 9 -42.5856 10 -42.7258 11 -42.8442 12 -42.9161 13 -42.8514 14 -42.6675 15 -42.5856 16 -42.9161 17 -98.0248 18 -98.7384 19 -98.6748 20 -98.1486 21 -98.0248 22 -98.4775 23 -98.7410 24 -98.7384 25 -98.6748 26 -98.1486 27 -98.6117 28 -98.4775 29 -98.7410 30 -98.4767 31 -98.6117 32 -98.4767 33 -77.6371 34 -77.8454 35 -77.8730 36 -77.1428 37 -78.7849 38 -77.6371 39 -78.0489 40 -78.4152 41 -78.2453 42 -78.4075 43 -77.6789 44 -78.2474 45 -78.3192 46 -77.4544 47 -78.3340 48 -77.9860 49 -77.9903 50 -77.8454 51 -78.2137 52 -78.2996 53 -77.8730 54 -78.1258 55 -78.4956 56 -78.2849 57 -78.2599 58 -77.8264 59 -77.1428 60 -77.8041 61 -78.0762 62 -78.5107 63 -78.5588 64 -78.8097 65 -78.6625 66 -78.8013 67 -78.4079 68 -78.2144 69 -78.7849 70 -78.7694 71 -79.1333 72 -78.5261 73 -78.6684 74 -78.8871 75 -78.1771 76 -78.0489 77 -78.4152 78 -78.0655 79 -78.2453 80 -78.4075 81 -77.6789 82 -78.2584 83 -78.2474 84 -78.3192 85 -77.4544 86 -78.1179 87 -78.3340 88 -77.9860 89 -77.9903 90 -78.1244 91 -78.2137 92 -78.2996 93 -78.0964 94 -78.1258 95 -78.4956 96 -78.1785 97 -78.2849 98 -78.2599 99 -77.8264 100 -78.1165 101 -77.8041 102 -78.0762 103 -77.8275 104 -78.5107 105 -78.8014 106 -78.1252 107 -78.8827 108 -78.5588 109 -78.8097 110 -78.6625 111 -78.7482 112 -78.8013 113 -78.4079 114 -78.2144 115 -78.8286 116 -78.7694 117 -79.1333 118 -79.2226 119 -78.5261 120 -78.6684 121 -78.8871 122 -78.6507 123 -78.1771 124 -78.5792 125 -78.0655 126 -78.2584 127 -78.1179 128 -78.1244 129 -78.0964 130 -78.1785 131 -78.1165 132 -77.8275 133 -78.8014 134 -78.1252 135 -78.8827 136 -78.7482 137 -78.8286 138 -79.2226 139 -78.6507 140 -78.5792 141 -42.5559 142 -42.0803 143 -41.8380 144 -42.1418 145 -41.8196 146 -42.1031 147 -41.5195 148 -41.5728 149 -42.3148 150 -42.4455 151 -41.9210 152 -41.8457 153 -41.8241 154 -42.1814 155 -41.7606 156 -41.2885 157 -42.5559 158 -42.0757 159 -42.3553 160 -42.0803 161 -42.0443 162 -42.3866 163 -41.5409 164 -42.1259 165 -42.8278 166 -42.1004 167 -42.0829 168 -41.8360 169 -41.6459 170 -42.3038 171 -41.8380 172 -42.6095 173 -42.1418 174 -42.2294 175 -41.3531 176 -43.0378 177 -41.5489 178 -40.8827 179 -41.8196 180 -42.1031 181 -41.5195 182 -41.8720 183 -41.5728 184 -42.3148 185 -42.4455 186 -42.3148 187 -41.9210 188 -41.8457 189 -41.8241 190 -42.2049 191 -42.1814 192 -41.7606 193 -41.2885 194 -41.7241 195 -42.0757 196 -42.3553 197 -42.6888 198 -42.0443 199 -42.3866 200 -42.8748 201 -41.5409 202 -42.1259 203 -42.8278 204 -42.1996 205 -42.1004 206 -42.0829 207 -41.8360 208 -41.9125 209 -41.6459 210 -42.1841 211 -42.3038 212 -42.1986 213 -42.6095 214 -42.2294 215 -41.3531 216 -43.0378 217 -41.5489 218 -40.8827 219 -41.8720 220 -42.3148 221 -42.2049 222 -41.7241 223 -42.6888 224 -42.8748 225 -42.1996 226 -41.9125 227 -42.1841 228 -42.1986 229 -39.1331 230 -38.5175 231 -38.7645 232 -38.6551 233 -38.8156 234 -39.1331 235 -38.9762 236 -38.5175 237 -38.7555 238 -38.7645 239 -38.6551 240 -38.8156 241 -38.8021 242 -38.9762 243 -38.7555 244 -38.8021 245 -96.5010 246 -96.2965 247 -97.0111 248 -96.6442 249 -96.7430 250 -96.5010 251 -97.3598 252 -96.2965 253 -97.2030 254 -97.0111 255 -96.6442 256 -96.7430 257 -96.1992 258 -97.3598 259 -97.2030 260 -96.1992 E-fermi : -3.3200 XC(G=0): -4.1991 alpha+bet : -3.4415 Fermi energy: -3.3199888474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8400 2.00000 2 -31.8400 2.00000 3 -31.6983 2.00000 4 -31.6983 2.00000 5 -31.5455 2.00000 6 -31.5455 2.00000 7 -31.5292 2.00000 8 -31.5292 2.00000 9 -31.4917 2.00000 10 -31.4917 2.00000 11 -31.4888 2.00000 12 -31.4888 2.00000 13 -31.3742 2.00000 14 -31.3742 2.00000 15 -31.2384 2.00000 16 -31.2384 2.00000 17 -27.1566 2.00000 18 -27.1566 2.00000 19 -27.1479 2.00000 20 -27.1479 2.00000 21 -27.0118 2.00000 22 -27.0118 2.00000 23 -26.9719 2.00000 24 -26.9719 2.00000 25 -26.9016 2.00000 26 -26.9016 2.00000 27 -26.8210 2.00000 28 -26.8210 2.00000 29 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0.132E+04 0.304E+00 0.366E+00 -.243E+00 0.385E-03 -.149E-02 -.350E-02 ----------------------------------------------------------------------------------------------- 0.187E+03 -.877E+02 -.851E+02 0.200E-11 -.966E-12 -.500E-11 -.187E+03 0.876E+02 0.854E+02 -.166E-01 0.103E-01 -.287E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.29086 15.12103 10.32594 -0.031413 0.066238 -0.009123 -0.39732 6.27033 12.67404 0.016510 0.005202 0.008426 2.34542 2.38807 10.32594 -0.031413 0.066238 -0.009123 1.56319 10.10888 15.98432 -0.011060 -0.025577 0.044694 5.81482 15.37107 9.78762 0.001695 -0.004109 0.016641 8.53267 7.55427 18.83701 -0.012486 -0.004033 -0.006997 3.72901 12.77360 12.82343 -0.012136 0.023226 -0.011369 -1.45188 19.00328 12.67404 0.016510 0.005202 0.008426 8.13840 13.93502 18.88344 0.013012 0.006425 0.016620 0.50863 22.84183 15.98432 -0.011060 -0.025577 0.044694 6.86938 2.63812 9.78762 0.001695 -0.004109 0.016641 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-0.022338 7.53002 13.27814 10.64140 0.045835 0.010444 0.022977 5.97151 13.00143 10.60822 -0.021485 -0.016064 -0.002937 1.63862 11.58691 11.66560 -0.002394 0.009751 -0.001505 1.30738 11.73583 13.19105 0.042832 0.048586 -0.085883 6.95820 7.13074 11.26128 0.014775 0.020711 0.015601 0.79976 18.24775 14.05947 -0.009947 -0.013534 0.008531 7.18765 0.38592 20.47079 -0.015087 -0.042040 -0.015849 7.68339 8.41168 11.85546 -0.015690 -0.032750 -0.004048 0.05462 16.92936 13.60884 -0.001430 0.008494 0.019687 7.60279 1.89620 20.93202 0.004182 0.064876 0.017723 2.65525 7.76645 16.67944 0.017821 0.018353 -0.028298 4.97556 17.65573 8.81051 -0.029212 0.005148 0.011835 2.62616 5.40496 19.72586 -0.035060 0.012388 0.015636 1.91192 8.38335 17.93726 -0.020062 0.015120 -0.005998 6.37980 17.30452 8.26564 0.016457 -0.020543 -0.007408 1.42738 5.26782 20.68866 -0.019452 -0.024751 -0.011760 8.58458 0.54519 10.64140 0.045835 0.010444 0.022977 7.54075 10.74096 13.40400 0.024478 -0.005184 -0.018671 -1.02023 15.15961 11.26979 -0.010192 -0.002745 -0.004054 7.02606 0.26848 10.60822 -0.021485 -0.016064 -0.002937 6.02389 10.89728 13.58557 -0.029125 0.018711 0.027130 -0.18591 14.45318 12.45023 -0.006425 0.002857 -0.006589 1.06279 8.51116 11.79797 -0.002945 0.004381 -0.015191 6.70932 17.02264 13.83375 -0.003410 0.000052 0.003942 0.64478 1.10720 21.18163 0.036504 0.076983 -0.056614 1.15934 8.34654 13.35340 0.007647 -0.018388 -0.003462 6.30895 16.94885 12.31192 -0.024796 -0.021469 -0.018672 0.97964 2.52985 20.60967 -0.019182 -0.011316 0.043215 2.10378 8.21774 8.95550 -0.000319 -0.009052 -0.002074 2.57396 7.18078 7.86103 0.012673 0.000489 -0.003855 0.58406 24.31987 11.66560 -0.002394 0.009751 -0.001505 5.76944 14.26913 13.75349 0.001299 0.019802 0.019447 0.25282 24.46878 13.19105 0.042832 0.048586 -0.085883 6.29440 12.78751 13.74650 0.028643 -0.022243 0.014230 5.08063 19.36795 18.41188 0.032182 -0.016412 0.013076 -0.01944 21.39508 20.02125 0.003756 -0.029620 -0.024853 5.01401 20.97446 18.47822 -0.014893 -0.001370 0.000072 0.36637 19.79538 19.85769 -0.016309 0.031447 -0.000793 5.90364 19.86369 11.26128 0.014775 0.020711 0.015601 1.85432 5.51479 14.05947 -0.009947 -0.013534 0.008531 6.13309 13.11887 20.47079 -0.015087 -0.042040 -0.015849 0.66748 14.91019 17.74751 0.044286 0.067193 0.041542 6.62883 21.14463 11.85546 -0.015690 -0.032750 -0.004048 1.10918 4.19641 13.60884 -0.001430 0.008494 0.019687 6.54823 14.62915 20.93202 0.004182 0.064876 0.017723 -0.16432 14.31474 16.53001 -0.019032 -0.002258 -0.045337 1.60069 20.49940 16.67944 0.017821 0.018353 -0.028298 6.03012 4.92278 8.81051 -0.029212 0.005148 0.011835 1.57160 18.13791 19.72586 -0.035060 0.012388 0.015636 4.30606 9.35996 17.50340 -0.036336 0.030822 -0.013869 0.85736 21.11630 17.93726 -0.020062 0.015120 -0.005998 7.43436 4.57157 8.26564 0.016457 -0.020543 -0.007408 0.37282 18.00078 20.68866 -0.019452 -0.024751 -0.011760 5.14090 10.34311 18.41842 -0.009102 0.041361 0.007013 6.48619 23.47392 13.40400 0.024478 -0.005184 -0.018671 0.03433 2.42665 11.26979 -0.010192 -0.002745 -0.004054 -0.42815 11.63732 15.42515 -0.063255 0.006953 0.009097 4.96933 23.63023 13.58557 -0.029125 0.018711 0.027130 0.86864 1.72023 12.45023 -0.006425 0.002857 -0.006589 0.78281 12.59898 15.13715 -0.019403 0.060272 -0.009555 0.00823 21.24411 11.79797 -0.002945 0.004381 -0.015191 7.76388 4.28969 13.83375 -0.003410 0.000052 0.003942 -0.40978 13.84016 21.18163 0.036504 0.076983 -0.056614 6.63762 14.57861 16.77334 0.003741 -0.006944 -0.008335 0.10478 21.07950 13.35340 0.007647 -0.018388 -0.003462 7.36351 4.21589 12.31192 -0.024796 -0.021469 -0.018672 -0.07492 15.26280 20.60967 -0.019182 -0.011316 0.043215 6.25897 13.06652 17.00889 -0.009646 -0.027711 -0.012910 1.04923 20.95070 8.95550 -0.000319 -0.009052 -0.002074 5.05976 17.58794 16.90772 0.023845 0.009840 -0.003632 1.51940 19.91373 7.86103 0.012673 0.000489 -0.003855 3.61783 18.08360 17.28438 -0.024793 0.027578 0.005512 6.82400 1.53617 13.75349 0.001299 0.019802 0.019447 7.34896 0.05455 13.74650 0.028643 -0.022243 0.014230 6.13519 6.63499 18.41188 0.032182 -0.016412 0.013076 1.03512 8.66212 20.02125 0.003756 -0.029620 -0.024853 6.06857 8.24150 18.47822 -0.014893 -0.001370 0.000072 1.42092 7.06243 19.85769 -0.016309 0.031447 -0.000793 1.72204 2.17723 17.74751 0.044286 0.067193 0.041542 0.89024 1.58179 16.53001 -0.019032 -0.002258 -0.045337 3.25150 22.09292 17.50340 -0.036336 0.030822 -0.013869 4.08634 23.07607 18.41842 -0.009102 0.041361 0.007013 -1.48271 24.37027 15.42515 -0.063255 0.006953 0.009097 -0.27175 25.33194 15.13715 -0.019403 0.060272 -0.009555 7.69218 1.84565 16.77334 0.003741 -0.006944 -0.008335 7.31353 0.33356 17.00889 -0.009646 -0.027711 -0.012910 6.11432 4.85498 16.90772 0.023845 0.009840 -0.003632 4.67239 5.35064 17.28438 -0.024793 0.027578 0.005512 8.83205 7.92536 9.20398 -0.000365 0.006480 -0.001877 4.72724 9.94287 10.29927 0.004714 0.001080 -0.004537 5.82443 6.64856 14.14313 -0.005408 0.007513 -0.008038 1.88641 19.03402 11.15653 -0.005772 0.002192 -0.002711 5.85232 2.62505 18.84019 -0.001364 0.004285 -0.008551 7.77749 20.65832 9.20398 -0.000365 0.006480 -0.001877 -0.77911 17.41064 16.68209 0.005002 0.006338 -0.001998 3.67268 22.67582 10.29927 0.004714 0.001080 -0.004537 2.80437 15.71110 15.36254 0.004470 -0.017857 0.000672 4.76987 19.38152 14.14313 -0.005408 0.007513 -0.008038 2.94097 6.30106 11.15653 -0.005772 0.002192 -0.002711 4.79776 15.35800 18.84019 -0.001364 0.004285 -0.008551 1.91402 12.67198 19.00708 -0.006229 -0.011348 0.003282 0.27545 4.67769 16.68209 0.005002 0.006338 -0.001998 3.85893 2.97814 15.36254 0.004470 -0.017857 0.000672 0.85947 25.40494 19.00708 -0.006229 -0.011348 0.003282 1.62473 9.72976 10.33906 0.002282 0.011171 -0.000490 7.70766 10.32368 11.23358 0.004142 -0.017306 0.010185 3.03772 6.03364 15.68741 0.018712 -0.005519 -0.012089 4.65606 19.67380 9.63794 0.005081 -0.002673 0.002425 2.90094 3.55839 18.40731 0.018187 0.026991 -0.006784 0.57017 22.46271 10.33906 0.002282 0.011171 -0.000490 5.96629 16.20315 15.57043 -0.009893 0.002209 0.009174 6.65311 23.05663 11.23358 0.004142 -0.017306 0.010185 -0.15822 14.97017 14.53573 0.000091 -0.009743 -0.012673 1.98316 18.76660 15.68741 0.018712 -0.005519 -0.012089 5.71062 6.94084 9.63794 0.005081 -0.002673 0.002425 1.84638 16.29134 18.40731 0.018187 0.026991 -0.006784 4.73361 11.85570 19.83327 -0.007757 -0.002666 0.029148 7.02085 3.47020 15.57043 -0.009893 0.002209 0.009174 0.89634 2.23722 14.53573 0.000091 -0.009743 -0.012673 3.67905 24.58866 19.83327 -0.007757 -0.002666 0.029148 ----------------------------------------------------------------------------------- total drift: 0.005787 0.003623 0.008596 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3974370566 eV energy without entropy= -1372.3974370566 energy(sigma->0) = -1372.39743706 d Force = 0.7320065E-04[-0.398E-02, 0.413E-02] d Energy = 0.2457856E-04 0.486E-04 d Force =-0.1236425E+01[-0.123E+01,-0.125E+01] d Ewald =-0.1236435E+01 0.100E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.6860080E-03 (-0.5956471E-01) number of electron 1120.0000019 magnetization augmentation part 70.0710733 magnetization free energy = -0.135165747441E+04 energy without entropy= -0.135165747441E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1389888E-02 (-0.1595502E-02) number of electron 1120.0000019 magnetization augmentation part 70.0716227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0174 1.0174 free energy = -0.135165886430E+04 energy without entropy= -0.135165886430E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8608184E-04 (-0.4452764E-04) number of electron 1120.0000019 magnetization augmentation part 70.0713874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 1.0606 1.6586 free energy = -0.135165877822E+04 energy without entropy= -0.135165877822E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.6350383E-05 (-0.2519201E-04) number of electron 1120.0000019 magnetization augmentation part 70.0711164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 1.9821 1.0026 1.0026 free energy = -0.135165877187E+04 energy without entropy= -0.135165877187E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.3182213E-05 (-0.3958130E-05) number of electron 1120.0000019 magnetization augmentation part 70.0711164 magnetization free energy = -0.135165877505E+04 energy without entropy= -0.135165877505E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3157 2 -42.6880 3 -43.3157 4 -42.7271 5 -42.8432 6 -42.8505 7 -42.6658 8 -42.6880 9 -42.5840 10 -42.7271 11 -42.8432 12 -42.9170 13 -42.8505 14 -42.6658 15 -42.5840 16 -42.9170 17 -98.0257 18 -98.7374 19 -98.6757 20 -98.1519 21 -98.0257 22 -98.4773 23 -98.7386 24 -98.7374 25 -98.6757 26 -98.1519 27 -98.6125 28 -98.4773 29 -98.7386 30 -98.4783 31 -98.6125 32 -98.4783 33 -77.6335 34 -77.8468 35 -77.8650 36 -77.1555 37 -78.7843 38 -77.6335 39 -78.0521 40 -78.4107 41 -78.2494 42 -78.4089 43 -77.6837 44 -78.2461 45 -78.3165 46 -77.4678 47 -78.3345 48 -77.9839 49 -77.9835 50 -77.8468 51 -78.2135 52 -78.3045 53 -77.8650 54 -78.1279 55 -78.4955 56 -78.2782 57 -78.2650 58 -77.8233 59 -77.1555 60 -77.7965 61 -78.0677 62 -78.5098 63 -78.5574 64 -78.8081 65 -78.6631 66 -78.8037 67 -78.4091 68 -78.2128 69 -78.7843 70 -78.7702 71 -79.1321 72 -78.5261 73 -78.6682 74 -78.8873 75 -78.1777 76 -78.0521 77 -78.4107 78 -78.0673 79 -78.2494 80 -78.4089 81 -77.6837 82 -78.2584 83 -78.2461 84 -78.3165 85 -77.4678 86 -78.1206 87 -78.3345 88 -77.9839 89 -77.9835 90 -78.1226 91 -78.2135 92 -78.3045 93 -78.0946 94 -78.1279 95 -78.4955 96 -78.1852 97 -78.2782 98 -78.2650 99 -77.8233 100 -78.1182 101 -77.7965 102 -78.0677 103 -77.8264 104 -78.5098 105 -78.8009 106 -78.1245 107 -78.8832 108 -78.5574 109 -78.8081 110 -78.6631 111 -78.7447 112 -78.8037 113 -78.4091 114 -78.2128 115 -78.8310 116 -78.7702 117 -79.1321 118 -79.2188 119 -78.5261 120 -78.6682 121 -78.8873 122 -78.6497 123 -78.1777 124 -78.5780 125 -78.0673 126 -78.2584 127 -78.1206 128 -78.1226 129 -78.0946 130 -78.1852 131 -78.1182 132 -77.8264 133 -78.8009 134 -78.1245 135 -78.8832 136 -78.7447 137 -78.8310 138 -79.2188 139 -78.6497 140 -78.5780 141 -42.5507 142 -42.0758 143 -41.8360 144 -42.1513 145 -41.8195 146 -42.1006 147 -41.5189 148 -41.5755 149 -42.3129 150 -42.4414 151 -41.9223 152 -41.8452 153 -41.8282 154 -42.1801 155 -41.7662 156 -41.2816 157 -42.5507 158 -42.0765 159 -42.3548 160 -42.0758 161 -42.0445 162 -42.3856 163 -41.5384 164 -42.1250 165 -42.8353 166 -42.1034 167 -42.0788 168 -41.8339 169 -41.6472 170 -42.3028 171 -41.8360 172 -42.6071 173 -42.1513 174 -42.2263 175 -41.3546 176 -43.0415 177 -41.5436 178 -40.8812 179 -41.8195 180 -42.1006 181 -41.5189 182 -41.8577 183 -41.5755 184 -42.3129 185 -42.4414 186 -42.3071 187 -41.9223 188 -41.8452 189 -41.8282 190 -42.2030 191 -42.1801 192 -41.7662 193 -41.2816 194 -41.7223 195 -42.0765 196 -42.3548 197 -42.6793 198 -42.0445 199 -42.3856 200 -42.8675 201 -41.5384 202 -42.1250 203 -42.8353 204 -42.1992 205 -42.1034 206 -42.0788 207 -41.8339 208 -41.9101 209 -41.6472 210 -42.1828 211 -42.3028 212 -42.1987 213 -42.6071 214 -42.2263 215 -41.3546 216 -43.0415 217 -41.5436 218 -40.8812 219 -41.8577 220 -42.3071 221 -42.2030 222 -41.7223 223 -42.6793 224 -42.8675 225 -42.1992 226 -41.9101 227 -42.1828 228 -42.1987 229 -39.1333 230 -38.5173 231 -38.7631 232 -38.6541 233 -38.8161 234 -39.1333 235 -38.9760 236 -38.5173 237 -38.7545 238 -38.7631 239 -38.6541 240 -38.8161 241 -38.8028 242 -38.9760 243 -38.7545 244 -38.8028 245 -96.5010 246 -96.2955 247 -97.0116 248 -96.6437 249 -96.7450 250 -96.5010 251 -97.3585 252 -96.2955 253 -97.2020 254 -97.0116 255 -96.6437 256 -96.7450 257 -96.2012 258 -97.3585 259 -97.2020 260 -96.2012 E-fermi : -3.3198 XC(G=0): -4.1927 alpha+bet : -3.4415 Fermi energy: -3.3197509267 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8401 2.00000 2 -31.8401 2.00000 3 -31.6981 2.00000 4 -31.6981 2.00000 5 -31.5461 2.00000 6 -31.5461 2.00000 7 -31.5298 2.00000 8 -31.5298 2.00000 9 -31.4906 2.00000 10 -31.4906 2.00000 11 -31.4876 2.00000 12 -31.4876 2.00000 13 -31.3733 2.00000 14 -31.3733 2.00000 15 -31.2382 2.00000 16 -31.2382 2.00000 17 -27.1558 2.00000 18 -27.1558 2.00000 19 -27.1467 2.00000 20 -27.1467 2.00000 21 -27.0104 2.00000 22 -27.0104 2.00000 23 -26.9710 2.00000 24 -26.9710 2.00000 25 -26.9009 2.00000 26 -26.9009 2.00000 27 -26.8185 2.00000 28 -26.8185 2.00000 29 -26.4966 2.00000 30 -26.4966 2.00000 31 -26.3673 2.00000 32 -26.3673 2.00000 33 -23.9011 2.00000 34 -23.9011 2.00000 35 -23.7568 2.00000 36 -23.7568 2.00000 37 -23.6539 2.00000 38 -23.6539 2.00000 39 -23.6086 2.00000 40 -23.6073 2.00000 41 -23.6024 2.00000 42 -23.6006 2.00000 43 -23.4769 2.00000 44 -23.4767 2.00000 45 -23.4616 2.00000 46 -23.4608 2.00000 47 -23.4219 2.00000 48 -23.4205 2.00000 49 -23.4178 2.00000 50 -23.4173 2.00000 51 -23.3676 2.00000 52 -23.3675 2.00000 53 -23.3229 2.00000 54 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1.89690 20.93282 0.013383 0.046060 0.009109 2.65412 7.76529 16.68041 0.021063 0.017623 -0.030631 4.97540 17.65565 8.81045 -0.028085 0.001533 0.011270 2.62526 5.40449 19.72576 -0.024010 0.003850 0.003557 1.91107 8.38352 17.93764 -0.013576 0.017134 -0.011848 6.37920 17.30408 8.26566 0.030791 -0.014968 -0.011274 1.42678 5.26682 20.68877 -0.004439 -0.010006 -0.017700 8.58403 0.54362 10.64112 0.029644 0.017998 0.013156 7.54108 10.74228 13.40360 0.025348 -0.006665 -0.016762 -1.02097 15.15830 11.26977 -0.004886 -0.003058 -0.003827 7.02513 0.26840 10.60897 -0.014520 -0.007437 -0.008508 6.02427 10.89762 13.58504 -0.031216 0.017981 0.027251 -0.18643 14.45203 12.45015 -0.004180 0.004786 -0.008138 1.06334 8.51092 11.79750 -0.004908 0.000712 -0.008543 6.70945 17.02255 13.83364 -0.002779 0.001670 0.002515 0.64504 1.10667 21.18154 0.022883 0.066670 -0.033505 1.15825 8.34697 13.35319 0.010772 -0.013513 0.004913 6.30902 16.94878 12.31157 -0.014430 -0.011416 -0.005479 0.97988 2.52966 20.60955 -0.020326 -0.027312 0.042777 2.10366 8.21798 8.95509 0.000501 -0.005972 -0.000684 2.57351 7.18064 7.86078 0.009300 0.001185 0.000738 0.58357 24.32013 11.66573 -0.001952 0.012648 0.006388 5.76916 14.26939 13.75292 0.000645 0.014088 0.015914 0.25326 24.46902 13.19137 0.023211 0.028551 -0.056817 6.29444 12.78772 13.74704 0.021283 -0.016048 0.007799 5.08017 19.36997 18.40919 0.029956 -0.022929 0.015446 -0.01876 21.39474 20.02119 0.003339 -0.017143 -0.016386 5.01405 20.97660 18.47842 -0.009286 -0.012431 0.002845 0.36554 19.79504 19.85832 -0.017859 0.034835 -0.005536 5.90337 19.86396 11.26128 0.011331 0.020827 0.011604 1.85483 5.51482 14.05961 -0.014602 -0.016946 0.002964 6.13261 13.11933 20.47236 -0.008621 -0.039672 -0.017963 0.66779 14.90975 17.74725 0.019545 0.036117 0.034863 6.62857 21.14486 11.85532 -0.015500 -0.023665 -0.006187 1.10995 4.19642 13.60775 -0.001142 0.008207 0.021350 6.54812 14.62986 20.93282 0.013383 0.046060 0.009109 -0.16487 14.31493 16.52937 -0.016820 -0.008281 -0.027316 1.59956 20.49825 16.68041 0.021063 0.017623 -0.030631 6.02996 4.92269 8.81045 -0.028085 0.001533 0.011270 1.57071 18.13745 19.72576 -0.024010 0.003850 0.003557 4.30618 9.35917 17.50341 -0.023114 0.032962 -0.014439 0.85651 21.11648 17.93764 -0.013576 0.017134 -0.011848 7.43376 4.57113 8.26566 0.030791 -0.014968 -0.011274 0.37222 17.99978 20.68877 -0.004439 -0.010006 -0.017700 5.14003 10.34493 18.41649 -0.004822 0.030348 0.002244 6.48652 23.47524 13.40360 0.025348 -0.006665 -0.016762 0.03359 2.42535 11.26977 -0.004886 -0.003058 -0.003827 -0.42717 11.63748 15.42696 -0.046078 0.006139 0.001784 4.96972 23.63058 13.58504 -0.031216 0.017981 0.027251 0.86813 1.71908 12.45015 -0.004180 0.004786 -0.008138 0.78460 12.59868 15.13862 -0.024060 0.041845 -0.012175 0.00878 21.24388 11.79750 -0.004908 0.000712 -0.008543 7.76400 4.28959 13.83364 -0.002779 0.001670 0.002515 -0.40952 13.83963 21.18154 0.022883 0.066670 -0.033505 6.63750 14.57900 16.77402 0.003538 -0.003608 -0.009823 0.10369 21.07993 13.35319 0.010772 -0.013513 0.004913 7.36358 4.21583 12.31157 -0.014430 -0.011416 -0.005479 -0.07468 15.26262 20.60955 -0.020326 -0.027312 0.042777 6.25859 13.06689 17.00846 -0.003647 -0.020264 -0.007858 1.04911 20.95093 8.95509 0.000501 -0.005972 -0.000684 5.05966 17.58659 16.90825 0.026277 0.009916 -0.003757 1.51895 19.91359 7.86078 0.009300 0.001185 0.000738 3.61811 18.08250 17.28444 -0.029113 0.029247 0.005733 6.82372 1.53643 13.75292 0.000645 0.014088 0.015914 7.34899 0.05477 13.74704 0.021283 -0.016048 0.007799 6.13473 6.63702 18.40919 0.029956 -0.022929 0.015446 1.03580 8.66179 20.02119 0.003339 -0.017143 -0.016386 6.06861 8.24365 18.47842 -0.009286 -0.012431 0.002845 1.42010 7.06208 19.85832 -0.017859 0.034835 -0.005536 1.72234 2.17679 17.74725 0.019545 0.036117 0.034863 0.88968 1.58198 16.52937 -0.016820 -0.008281 -0.027316 3.25162 22.09213 17.50341 -0.023114 0.032962 -0.014439 4.08547 23.07788 18.41649 -0.004822 0.030348 0.002244 -1.48173 24.37043 15.42696 -0.046078 0.006139 0.001784 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16.68161 0.002631 0.007659 -0.000524 3.85907 2.97887 15.36304 0.004518 -0.019732 -0.001014 0.85987 25.40563 19.00771 -0.006996 -0.012342 0.001286 1.62484 9.73019 10.33873 0.001391 0.009269 0.000799 7.70721 10.32398 11.23263 0.004481 -0.015237 0.011516 3.03837 6.03313 15.68830 0.017120 -0.005221 -0.012688 4.65608 19.67351 9.63846 0.004983 -0.003892 0.000813 2.90126 3.55730 18.40813 0.014440 0.024967 -0.008954 0.57028 22.46314 10.33873 0.001391 0.009269 0.000799 5.96623 16.20252 15.57028 -0.009366 0.002895 0.007828 6.65265 23.05694 11.23263 0.004481 -0.015237 0.011516 -0.15780 14.97119 14.53482 -0.000513 -0.011483 -0.009591 1.98381 18.76609 15.68830 0.017120 -0.005221 -0.012688 5.71064 6.94056 9.63846 0.004983 -0.003892 0.000813 1.84671 16.29026 18.40813 0.014440 0.024967 -0.008954 4.73361 11.85607 19.83360 -0.008235 -0.002169 0.027659 7.02079 3.46956 15.57028 -0.009366 0.002895 0.007828 0.89675 2.23823 14.53482 -0.000513 -0.011483 -0.009591 3.67905 24.58903 19.83360 -0.008235 -0.002169 0.027659 ----------------------------------------------------------------------------------- total drift: 0.006540 -0.005663 0.012256 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.3984465417 eV energy without entropy= -1372.3984465417 energy(sigma->0) = -1372.39844654 d Force = 0.9930032E-03[ 0.318E-04, 0.195E-02] d Energy = 0.1009485E-02-0.165E-04 d Force = 0.6046361E+00[ 0.607E+00, 0.602E+00] d Ewald = 0.6046360E+00 0.145E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3194228E-02 (-0.7042065E-01) number of electron 1120.0000020 magnetization augmentation part 70.0757371 magnetization free energy = -0.135166196609E+04 energy without entropy= -0.135166196609E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1578499E-02 (-0.1784833E-02) number of electron 1120.0000020 magnetization augmentation part 70.0740751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9069 0.9069 free energy = -0.135166354459E+04 energy without entropy= -0.135166354459E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7837615E-04 (-0.4566378E-04) number of electron 1120.0000020 magnetization augmentation part 70.0746611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 1.0442 1.6828 free energy = -0.135166346622E+04 energy without entropy= -0.135166346622E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1769132E-04 (-0.3321174E-04) number of electron 1120.0000020 magnetization augmentation part 70.0753046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3026 2.0446 0.9316 0.9316 free energy = -0.135166344853E+04 energy without entropy= -0.135166344853E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2568471E-05 (-0.5157080E-05) number of electron 1120.0000020 magnetization augmentation part 70.0753046 magnetization free energy = -0.135166344596E+04 energy without entropy= -0.135166344596E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3166 2 -42.6876 3 -43.3166 4 -42.7288 5 -42.8432 6 -42.8507 7 -42.6662 8 -42.6876 9 -42.5846 10 -42.7288 11 -42.8432 12 -42.9161 13 -42.8507 14 -42.6662 15 -42.5846 16 -42.9161 17 -98.0246 18 -98.7380 19 -98.6746 20 -98.1489 21 -98.0246 22 -98.4761 23 -98.7401 24 -98.7380 25 -98.6746 26 -98.1489 27 -98.6125 28 -98.4761 29 -98.7401 30 -98.4775 31 -98.6125 32 -98.4775 33 -77.6304 34 -77.8429 35 -77.8595 36 -77.1664 37 -78.7841 38 -77.6304 39 -78.0510 40 -78.4117 41 -78.2528 42 -78.4070 43 -77.6815 44 -78.2460 45 -78.3168 46 -77.4687 47 -78.3336 48 -77.9833 49 -77.9785 50 -77.8429 51 -78.2150 52 -78.3048 53 -77.8595 54 -78.1270 55 -78.4986 56 -78.2776 57 -78.2658 58 -77.8240 59 -77.1664 60 -77.7949 61 -78.0678 62 -78.5111 63 -78.5589 64 -78.8098 65 -78.6623 66 -78.8037 67 -78.4053 68 -78.2101 69 -78.7841 70 -78.7685 71 -79.1338 72 -78.5265 73 -78.6673 74 -78.8906 75 -78.1778 76 -78.0510 77 -78.4117 78 -78.0683 79 -78.2528 80 -78.4070 81 -77.6815 82 -78.2581 83 -78.2460 84 -78.3168 85 -77.4687 86 -78.1219 87 -78.3336 88 -77.9833 89 -77.9785 90 -78.1244 91 -78.2150 92 -78.3048 93 -78.0952 94 -78.1270 95 -78.4986 96 -78.1829 97 -78.2776 98 -78.2658 99 -77.8240 100 -78.1175 101 -77.7949 102 -78.0678 103 -77.8255 104 -78.5111 105 -78.8002 106 -78.1238 107 -78.8847 108 -78.5589 109 -78.8098 110 -78.6623 111 -78.7453 112 -78.8037 113 -78.4053 114 -78.2101 115 -78.8295 116 -78.7685 117 -79.1338 118 -79.2196 119 -78.5265 120 -78.6673 121 -78.8906 122 -78.6499 123 -78.1778 124 -78.5772 125 -78.0683 126 -78.2581 127 -78.1219 128 -78.1244 129 -78.0952 130 -78.1829 131 -78.1175 132 -77.8255 133 -78.8002 134 -78.1238 135 -78.8847 136 -78.7453 137 -78.8295 138 -79.2196 139 -78.6499 140 -78.5772 141 -42.5509 142 -42.0771 143 -41.8407 144 -42.1585 145 -41.8237 146 -42.1024 147 -41.5169 148 -41.5740 149 -42.3149 150 -42.4394 151 -41.9233 152 -41.8430 153 -41.8260 154 -42.1850 155 -41.7585 156 -41.2813 157 -42.5509 158 -42.0718 159 -42.3555 160 -42.0771 161 -42.0441 162 -42.3893 163 -41.5389 164 -42.1244 165 -42.8429 166 -42.1023 167 -42.0776 168 -41.8369 169 -41.6481 170 -42.3032 171 -41.8407 172 -42.6043 173 -42.1585 174 -42.2207 175 -41.3553 176 -43.0481 177 -41.5458 178 -40.8877 179 -41.8237 180 -42.1024 181 -41.5169 182 -41.8616 183 -41.5740 184 -42.3149 185 -42.4394 186 -42.3081 187 -41.9233 188 -41.8430 189 -41.8260 190 -42.2002 191 -42.1850 192 -41.7585 193 -41.2813 194 -41.7192 195 -42.0718 196 -42.3555 197 -42.6765 198 -42.0441 199 -42.3893 200 -42.8620 201 -41.5389 202 -42.1244 203 -42.8429 204 -42.2007 205 -42.1023 206 -42.0776 207 -41.8369 208 -41.9083 209 -41.6481 210 -42.1831 211 -42.3032 212 -42.1967 213 -42.6043 214 -42.2207 215 -41.3553 216 -43.0481 217 -41.5458 218 -40.8877 219 -41.8616 220 -42.3081 221 -42.2002 222 -41.7192 223 -42.6765 224 -42.8620 225 -42.2007 226 -41.9083 227 -42.1831 228 -42.1967 229 -39.1337 230 -38.5191 231 -38.7616 232 -38.6541 233 -38.8162 234 -39.1337 235 -38.9746 236 -38.5191 237 -38.7544 238 -38.7616 239 -38.6541 240 -38.8162 241 -38.8027 242 -38.9746 243 -38.7544 244 -38.8027 245 -96.5014 246 -96.2964 247 -97.0104 248 -96.6430 249 -96.7432 250 -96.5014 251 -97.3584 252 -96.2964 253 -97.2034 254 -97.0104 255 -96.6430 256 -96.7432 257 -96.2009 258 -97.3584 259 -97.2034 260 -96.2009 E-fermi : -3.3174 XC(G=0): -4.1893 alpha+bet : -3.4415 Fermi energy: -3.3173674158 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8405 2.00000 2 -31.8405 2.00000 3 -31.6967 2.00000 4 -31.6967 2.00000 5 -31.5461 2.00000 6 -31.5461 2.00000 7 -31.5298 2.00000 8 -31.5298 2.00000 9 -31.4901 2.00000 10 -31.4901 2.00000 11 -31.4865 2.00000 12 -31.4865 2.00000 13 -31.3732 2.00000 14 -31.3732 2.00000 15 -31.2399 2.00000 16 -31.2399 2.00000 17 -27.1555 2.00000 18 -27.1555 2.00000 19 -27.1473 2.00000 20 -27.1473 2.00000 21 -27.0141 2.00000 22 -27.0141 2.00000 23 -26.9735 2.00000 24 -26.9735 2.00000 25 -26.9023 2.00000 26 -26.9023 2.00000 27 -26.8206 2.00000 28 -26.8206 2.00000 29 -26.5016 2.00000 30 -26.5016 2.00000 31 -26.3688 2.00000 32 -26.3688 2.00000 33 -23.8984 2.00000 34 -23.8984 2.00000 35 -23.7592 2.00000 36 -23.7592 2.00000 37 -23.6506 2.00000 38 -23.6506 2.00000 39 -23.6129 2.00000 40 -23.6113 2.00000 41 -23.6074 2.00000 42 -23.6053 2.00000 43 -23.4787 2.00000 44 -23.4784 2.00000 45 -23.4607 2.00000 46 -23.4600 2.00000 47 -23.4228 2.00000 48 -23.4214 2.00000 49 -23.4178 2.00000 50 -23.4174 2.00000 51 -23.3682 2.00000 52 -23.3681 2.00000 53 -23.3230 2.00000 54 -23.3207 2.00000 55 -23.3135 2.00000 56 -23.3121 2.00000 57 -23.2917 2.00000 58 -23.2911 2.00000 59 -23.2616 2.00000 60 -23.2607 2.00000 61 -23.2050 2.00000 62 -23.2047 2.00000 63 -23.1858 2.00000 64 -23.1855 2.00000 65 -23.1700 2.00000 66 -23.1698 2.00000 67 -23.1431 2.00000 68 -23.1423 2.00000 69 -23.0811 2.00000 70 -23.0807 2.00000 71 -22.9585 2.00000 72 -22.9583 2.00000 73 -22.9506 2.00000 74 -22.9503 2.00000 75 -22.9362 2.00000 76 -22.9355 2.00000 77 -22.9222 2.00000 78 -22.9221 2.00000 79 -22.8863 2.00000 80 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13.27842 10.64158 0.027673 0.014890 0.015432 5.97133 13.00133 10.60809 -0.014427 -0.011363 -0.003491 1.63860 11.58708 11.66569 -0.004052 0.005009 -0.007887 1.30768 11.73620 13.19028 0.012088 0.018362 -0.037045 6.95836 7.13101 11.26143 0.005583 0.013662 0.006836 0.79956 18.24752 14.05950 -0.010269 -0.010958 0.005931 7.18755 0.38537 20.47051 -0.013780 -0.035273 -0.013886 7.68318 8.41136 11.85538 -0.013545 -0.028289 -0.002208 0.05459 16.92947 13.60915 -0.003453 0.007668 0.016694 7.60297 1.89680 20.93213 0.010736 0.033014 0.004927 2.65556 7.76671 16.67901 0.016999 0.013549 -0.026687 4.97518 17.65576 8.81066 -0.021862 0.004971 0.008601 2.62586 5.40502 19.72591 -0.023567 0.005112 0.003407 1.91176 8.38357 17.93709 -0.020925 0.010056 -0.002744 6.38023 17.30433 8.26549 0.013666 -0.015387 -0.005164 1.42733 5.26771 20.68841 -0.006124 -0.009986 -0.015928 8.58499 0.54547 10.64158 0.027673 0.014890 0.015432 7.54108 10.74084 13.40378 0.013227 -0.003251 -0.014254 -1.02028 15.15960 11.26974 -0.008410 -0.002813 -0.003608 7.02589 0.26838 10.60809 -0.014427 -0.011363 -0.003491 6.02346 10.89751 13.58595 -0.026376 0.015966 0.022010 -0.18596 14.45328 12.45013 -0.005352 0.002446 0.001124 1.06271 8.51118 11.79787 -0.003545 0.000639 -0.008918 6.70928 17.02267 13.83378 -0.002293 0.001870 0.003778 0.64508 1.10811 21.18118 0.014931 0.045567 -0.018140 1.15951 8.34635 13.35348 0.008879 -0.016687 -0.002449 6.30876 16.94870 12.31185 -0.011591 -0.009567 -0.004910 0.97936 2.52948 20.61025 -0.014152 -0.017259 0.033866 2.10379 8.21766 8.95550 0.000454 -0.003807 -0.000253 2.57409 7.18080 7.86105 0.009737 0.000930 -0.000139 0.58404 24.32003 11.66569 -0.004052 0.005009 -0.007887 5.76945 14.26931 13.75371 -0.000426 0.006550 0.011243 0.25312 24.46916 13.19028 0.012088 0.018362 -0.037045 6.29469 12.78729 13.74659 0.010814 -0.004532 -0.001391 5.08104 19.36759 18.41215 0.025991 -0.023621 0.008478 -0.01941 21.39486 20.02103 0.010369 -0.002051 -0.003389 5.01388 20.97424 18.47825 -0.012715 -0.008821 0.002566 0.36615 19.79586 19.85760 -0.010409 0.025987 0.003512 5.90380 19.86397 11.26143 0.005583 0.013662 0.006836 1.85411 5.51456 14.05950 -0.010269 -0.010958 0.005931 6.13299 13.11833 20.47051 -0.013780 -0.035273 -0.013886 0.66773 14.91068 17.74799 0.029180 0.048773 0.032049 6.62863 21.14431 11.85538 -0.013545 -0.028289 -0.002208 1.10914 4.19652 13.60915 -0.003453 0.007668 0.016694 6.54842 14.62975 20.93213 0.010736 0.033014 0.004927 -0.16453 14.31462 16.52966 -0.014052 -0.002801 -0.029442 1.60100 20.49967 16.67901 0.016999 0.013549 -0.026687 6.02974 4.92280 8.81066 -0.021862 0.004971 0.008601 1.57130 18.13797 19.72591 -0.023567 0.005112 0.003407 4.30575 9.36042 17.50321 -0.016389 0.033158 -0.009835 0.85720 21.11653 17.93709 -0.020925 0.010056 -0.002744 7.43479 4.57137 8.26549 0.013666 -0.015387 -0.005164 0.37278 18.00067 20.68841 -0.006124 -0.009986 -0.015928 5.14085 10.34348 18.41849 -0.004846 0.028500 -0.003858 6.48652 23.47380 13.40378 0.013227 -0.003251 -0.014254 0.03428 2.42664 11.26974 -0.008410 -0.002813 -0.003608 -0.42879 11.63740 15.42513 -0.029640 0.004774 -0.004705 4.96891 23.63047 13.58595 -0.026376 0.015966 0.022010 0.86860 1.72032 12.45013 -0.005352 0.002446 0.001124 0.78244 12.59955 15.13695 -0.028170 0.023326 -0.014559 0.00816 21.24413 11.79787 -0.003545 0.000639 -0.008918 7.76384 4.28971 13.83378 -0.002293 0.001870 0.003778 -0.40948 13.84106 21.18118 0.014931 0.045567 -0.018140 6.63767 14.57855 16.77320 0.002502 -0.001142 -0.013490 0.10495 21.07931 13.35348 0.008879 -0.016687 -0.002449 7.36331 4.21574 12.31185 -0.011591 -0.009567 -0.004910 -0.07520 15.26244 20.61025 -0.014152 -0.017259 0.033866 6.25893 13.06624 17.00880 -0.000583 -0.013381 -0.006792 1.04924 20.95061 8.95550 0.000454 -0.003807 -0.000253 5.06012 17.58810 16.90766 0.019050 0.008790 -0.007339 1.51953 19.91375 7.86105 0.009737 0.000930 -0.000139 3.61743 18.08402 17.28445 -0.019881 0.024595 0.001605 6.82401 1.53635 13.75371 -0.000426 0.006550 0.011243 7.34925 0.05433 13.74659 0.010814 -0.004532 -0.001391 6.13560 6.63464 18.41215 0.025991 -0.023621 0.008478 1.03515 8.66190 20.02103 0.010369 -0.002051 -0.003389 6.06844 8.24128 18.47825 -0.012715 -0.008821 0.002566 1.42071 7.06290 19.85760 -0.010409 0.025987 0.003512 1.72229 2.17773 17.74799 0.029180 0.048773 0.032049 0.89002 1.58167 16.52966 -0.014052 -0.002801 -0.029442 3.25119 22.09338 17.50321 -0.016389 0.033158 -0.009835 4.08629 23.07643 18.41849 -0.004846 0.028500 -0.003858 -1.48335 24.37035 15.42513 -0.029640 0.004774 -0.004705 -0.27212 25.33251 15.13695 -0.028170 0.023326 -0.014559 7.69223 1.84560 16.77320 0.002502 -0.001142 -0.013490 7.31349 0.33328 17.00880 -0.000583 -0.013381 -0.006792 6.11468 4.85515 16.90766 0.019050 0.008790 -0.007339 4.67199 5.35106 17.28445 -0.019881 0.024595 0.001605 8.83203 7.92545 9.20397 -0.000567 0.006558 -0.002548 4.72731 9.94286 10.29923 0.005237 -0.001631 -0.001563 5.82434 6.64867 14.14299 -0.005032 0.007117 -0.008696 1.88634 19.03403 11.15652 -0.003732 0.001853 -0.001563 5.85232 2.62515 18.83999 -0.001704 0.003318 -0.010017 7.77747 20.65841 9.20397 -0.000567 0.006558 -0.002548 -0.77909 17.41076 16.68210 0.003984 0.006280 -0.000917 3.67275 22.67581 10.29923 0.005237 -0.001631 -0.001563 2.80443 15.71082 15.36252 0.004374 -0.016045 0.000677 4.76978 19.38163 14.14299 -0.005032 0.007117 -0.008696 2.94089 6.30107 11.15652 -0.003732 0.001853 -0.001563 4.79776 15.35811 18.83999 -0.001704 0.003318 -0.010017 1.91392 12.67180 19.00708 -0.006007 -0.010139 0.003050 0.27547 4.67780 16.68210 0.003984 0.006280 -0.000917 3.85899 2.97786 15.36252 0.004374 -0.016045 0.000677 0.85936 25.40476 19.00708 -0.006007 -0.010139 0.003050 1.62474 9.72987 10.33908 0.002245 0.010205 -0.000746 7.70774 10.32346 11.23375 0.004270 -0.016641 0.009438 3.03793 6.03358 15.68722 0.017161 -0.005208 -0.012186 4.65613 19.67375 9.63794 0.004222 -0.001662 0.002026 2.90112 3.55875 18.40717 0.015652 0.024953 -0.007768 0.57018 22.46283 10.33908 0.002245 0.010205 -0.000746 5.96616 16.20321 15.57054 -0.008764 0.001796 0.007595 6.65318 23.05642 11.23375 0.004270 -0.016641 0.009438 -0.15824 14.96999 14.53562 0.000476 -0.009687 -0.011736 1.98337 18.76654 15.68722 0.017161 -0.005208 -0.012186 5.71069 6.94080 9.63794 0.004222 -0.001662 0.002026 1.84656 16.29170 18.40717 0.015652 0.024953 -0.007768 4.73350 11.85567 19.83363 -0.008309 -0.003910 0.027597 7.02072 3.47025 15.57054 -0.008764 0.001796 0.007595 0.89632 2.23704 14.53562 0.000476 -0.009687 -0.011736 3.67894 24.58862 19.83363 -0.008309 -0.003910 0.027597 ----------------------------------------------------------------------------------- total drift: -0.002719 -0.009201 0.012040 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4022634082 eV energy without entropy= -1372.4022634082 energy(sigma->0) = -1372.40226341 d Force = 0.3809247E-02[ 0.315E-02, 0.447E-02] d Energy = 0.3816866E-02-0.762E-05 d Force = 0.1027375E+01[ 0.103E+01, 0.102E+01] d Ewald = 0.1027375E+01-0.416E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003817 1 .order -0.003809 -0.004470 -0.003148 (g-gl).g = 0.167E-01 g.g = 0.162E-01 gl.gl = 0.253E-01 g(Force) = 0.162E-01 g(Stress)= 0.000E+00 ortho =-0.178E-03 gamma = 0.65816 trial = 0.27828 opt step = 0.94103 (harmonic = 0.94103) maximal distance =0.01000568 next E = -1372.406005 (d E = -0.00756) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2693086E-02 (-0.3987073E+00) number of electron 1120.0000020 magnetization augmentation part 70.0857305 magnetization free energy = -0.135166075544E+04 energy without entropy= -0.135166075544E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.9043875E-02 (-0.1017225E-01) number of electron 1120.0000020 magnetization augmentation part 70.0819290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9169 0.9169 free energy = -0.135166979931E+04 energy without entropy= -0.135166979931E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4529130E-03 (-0.2557913E-03) number of electron 1120.0000020 magnetization augmentation part 70.0830718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 1.0344 1.7145 free energy = -0.135166934640E+04 energy without entropy= -0.135166934640E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1042103E-03 (-0.1917698E-03) number of electron 1120.0000020 magnetization augmentation part 70.0844861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 2.0407 0.9379 0.9379 free energy = -0.135166924219E+04 energy without entropy= -0.135166924219E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1965433E-04 (-0.3145686E-04) number of electron 1120.0000020 magnetization augmentation part 70.0840102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 2.4819 1.0377 1.0377 0.8302 free energy = -0.135166922254E+04 energy without entropy= -0.135166922254E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.4254645E-05 (-0.9882139E-05) number of electron 1120.0000020 magnetization augmentation part 70.0840102 magnetization free energy = -0.135166922679E+04 energy without entropy= -0.135166922679E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3215 2 -42.6871 3 -43.3215 4 -42.7327 5 -42.8436 6 -42.8499 7 -42.6689 8 -42.6871 9 -42.5867 10 -42.7327 11 -42.8436 12 -42.9133 13 -42.8499 14 -42.6689 15 -42.5867 16 -42.9133 17 -98.0234 18 -98.7395 19 -98.6733 20 -98.1425 21 -98.0234 22 -98.4745 23 -98.7448 24 -98.7395 25 -98.6733 26 -98.1425 27 -98.6128 28 -98.4745 29 -98.7448 30 -98.4763 31 -98.6128 32 -98.4763 33 -77.6244 34 -77.8351 35 -77.8458 36 -77.1928 37 -78.7842 38 -77.6244 39 -78.0474 40 -78.4153 41 -78.2584 42 -78.4021 43 -77.6774 44 -78.2466 45 -78.3185 46 -77.4700 47 -78.3324 48 -77.9833 49 -77.9674 50 -77.8351 51 -78.2190 52 -78.3055 53 -77.8458 54 -78.1278 55 -78.5095 56 -78.2774 57 -78.2696 58 -77.8229 59 -77.1928 60 -77.7920 61 -78.0690 62 -78.5154 63 -78.5645 64 -78.8153 65 -78.6591 66 -78.8048 67 -78.3957 68 -78.2044 69 -78.7842 70 -78.7644 71 -79.1383 72 -78.5284 73 -78.6657 74 -78.8990 75 -78.1781 76 -78.0474 77 -78.4153 78 -78.0738 79 -78.2584 80 -78.4021 81 -77.6774 82 -78.2559 83 -78.2466 84 -78.3185 85 -77.4700 86 -78.1225 87 -78.3324 88 -77.9833 89 -77.9674 90 -78.1307 91 -78.2190 92 -78.3055 93 -78.0956 94 -78.1278 95 -78.5095 96 -78.1771 97 -78.2774 98 -78.2696 99 -77.8229 100 -78.1160 101 -77.7920 102 -78.0690 103 -77.8219 104 -78.5154 105 -78.7988 106 -78.1249 107 -78.8870 108 -78.5645 109 -78.8153 110 -78.6591 111 -78.7454 112 -78.8048 113 -78.3957 114 -78.2044 115 -78.8241 116 -78.7644 117 -79.1383 118 -79.2221 119 -78.5284 120 -78.6657 121 -78.8990 122 -78.6496 123 -78.1781 124 -78.5747 125 -78.0738 126 -78.2559 127 -78.1225 128 -78.1307 129 -78.0956 130 -78.1771 131 -78.1160 132 -77.8219 133 -78.7988 134 -78.1249 135 -78.8870 136 -78.7454 137 -78.8241 138 -79.2221 139 -78.6496 140 -78.5747 141 -42.5511 142 -42.0799 143 -41.8531 144 -42.1767 145 -41.8346 146 -42.1078 147 -41.5116 148 -41.5713 149 -42.3212 150 -42.4340 151 -41.9250 152 -41.8374 153 -41.8199 154 -42.1955 155 -41.7397 156 -41.2788 157 -42.5511 158 -42.0611 159 -42.3583 160 -42.0799 161 -42.0439 162 -42.3995 163 -41.5406 164 -42.1239 165 -42.8613 166 -42.1001 167 -42.0757 168 -41.8439 169 -41.6503 170 -42.3040 171 -41.8531 172 -42.5985 173 -42.1767 174 -42.2079 175 -41.3570 176 -43.0626 177 -41.5504 178 -40.9017 179 -41.8346 180 -42.1078 181 -41.5116 182 -41.8716 183 -41.5713 184 -42.3212 185 -42.4340 186 -42.3114 187 -41.9250 188 -41.8374 189 -41.8199 190 -42.1916 191 -42.1955 192 -41.7397 193 -41.2788 194 -41.7104 195 -42.0611 196 -42.3583 197 -42.6715 198 -42.0439 199 -42.3995 200 -42.8502 201 -41.5406 202 -42.1239 203 -42.8613 204 -42.2048 205 -42.1001 206 -42.0757 207 -41.8439 208 -41.9046 209 -41.6503 210 -42.1840 211 -42.3040 212 -42.1923 213 -42.5985 214 -42.2079 215 -41.3570 216 -43.0626 217 -41.5504 218 -40.9017 219 -41.8716 220 -42.3114 221 -42.1916 222 -41.7104 223 -42.6715 224 -42.8502 225 -42.2048 226 -41.9046 227 -42.1840 228 -42.1923 229 -39.1350 230 -38.5242 231 -38.7594 232 -38.6551 233 -38.8168 234 -39.1350 235 -38.9713 236 -38.5242 237 -38.7556 238 -38.7594 239 -38.6551 240 -38.8168 241 -38.8026 242 -38.9713 243 -38.7556 244 -38.8026 245 -96.5030 246 -96.2987 247 -97.0077 248 -96.6420 249 -96.7396 250 -96.5030 251 -97.3588 252 -96.2987 253 -97.2080 254 -97.0077 255 -96.6420 256 -96.7396 257 -96.1997 258 -97.3588 259 -97.2080 260 -96.1997 E-fermi : -3.4340 XC(G=0): -4.1904 alpha+bet : -3.4415 Fermi energy: -3.4340429465 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8419 2.00000 2 -31.8419 2.00000 3 -31.6936 2.00000 4 -31.6936 2.00000 5 -31.5464 2.00000 6 -31.5464 2.00000 7 -31.5298 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-0.003465 6.77078 0.69323 13.26470 0.018226 -0.014485 0.029609 6.54111 7.44160 18.83455 0.007625 -0.016792 0.040975 0.87901 7.88865 19.45596 -0.045019 0.011657 -0.044746 1.10661 1.42812 17.48376 -0.040389 -0.094252 0.015705 4.17847 22.35946 17.72076 0.005565 -0.027558 0.003099 -0.57876 24.40747 15.04167 -0.028099 0.025962 0.000987 7.81515 1.09298 17.40042 0.005830 -0.016113 0.001194 5.58515 5.26546 17.63464 -0.028897 -0.016686 0.006718 7.53272 13.28281 10.64269 0.022401 0.008262 0.020348 5.97315 13.00127 10.60600 -0.013650 -0.020255 0.008096 1.63974 11.58685 11.66558 -0.008992 -0.013116 -0.042001 1.30734 11.73653 13.18767 -0.014952 -0.005899 0.009818 6.95939 7.13104 11.26179 -0.007383 -0.003269 -0.003748 0.79784 18.24692 14.05926 0.000479 0.003507 0.013612 7.18845 0.38299 20.46612 -0.025828 -0.024785 -0.004186 7.68332 8.41005 11.85552 -0.009106 -0.039751 0.007488 0.05266 16.92972 13.61247 -0.009056 0.006456 0.005875 7.60368 1.89654 20.93048 0.004113 0.002711 -0.004783 2.65897 7.77010 16.67566 0.006971 0.005926 -0.016667 4.97466 17.65602 8.81118 -0.007562 0.013756 0.002485 2.62727 5.40627 19.72626 -0.023119 0.009213 0.004333 1.91340 8.38369 17.93580 -0.037942 -0.006399 0.018158 6.38267 17.30492 8.26510 -0.025920 -0.016108 0.008979 1.42865 5.26983 20.68757 -0.009269 -0.008604 -0.011836 8.58728 0.54985 10.64269 0.022401 0.008262 0.020348 7.54109 10.73741 13.40422 -0.015774 0.004645 -0.008441 -1.01863 15.16268 11.26965 -0.017406 -0.001780 -0.003843 7.02771 0.26832 10.60600 -0.013650 -0.020255 0.008096 6.02154 10.89725 13.58811 -0.015167 0.010880 0.009259 -0.18483 14.45624 12.45006 -0.008216 -0.003049 0.023662 1.06122 8.51177 11.79876 -0.000167 0.000362 -0.009825 6.70889 17.02295 13.83412 -0.001307 0.002082 0.007489 0.64518 1.11153 21.18033 -0.004282 -0.004595 0.018708 1.16252 8.34488 13.35416 0.004450 -0.024324 -0.019823 6.30812 16.94849 12.31252 -0.004559 -0.005335 -0.003628 0.97811 2.52906 20.61190 0.000579 0.006210 0.012328 2.10410 8.21690 8.95648 0.000261 0.001195 0.000692 2.57547 7.18118 7.86169 0.011171 0.000222 -0.001994 0.58518 24.31981 11.66558 -0.008992 -0.013116 -0.042001 5.77015 14.26912 13.75561 -0.002950 -0.011225 0.000441 0.25278 24.46949 13.18767 -0.014952 -0.005899 0.009818 6.29529 12.78625 13.74552 -0.013889 0.022467 -0.022984 5.08312 19.36192 18.41920 0.017639 -0.024035 -0.006904 -0.02094 21.39512 20.02065 0.026864 0.034132 0.027655 5.01349 20.96861 18.47786 -0.020173 -0.002346 0.002941 0.36760 19.79781 19.85588 0.007290 0.005512 0.024700 5.90483 19.86399 11.26179 -0.007383 -0.003269 -0.003748 1.85240 5.51397 14.05926 0.000479 0.003507 0.013612 6.13389 13.11594 20.46612 -0.025828 -0.024785 -0.004186 0.66761 14.91291 17.74975 0.052510 0.079742 0.025672 6.62877 21.14301 11.85552 -0.009106 -0.039751 0.007488 1.10721 4.19677 13.61247 -0.009056 0.006456 0.005875 6.54912 14.62950 20.93048 0.004113 0.002711 -0.004783 -0.16373 14.31388 16.53034 -0.007470 0.010217 -0.034597 1.60441 20.50306 16.67566 0.006971 0.005926 -0.016667 6.02922 4.92306 8.81118 -0.007562 0.013756 0.002485 1.57271 18.13923 19.72626 -0.023119 0.009213 0.004333 4.30473 9.36341 17.50273 -0.000180 0.033264 0.001751 0.85884 21.11665 17.93580 -0.037942 -0.006399 0.018158 7.43723 4.57196 8.26510 -0.025920 -0.016108 0.008979 0.37409 18.00279 20.68757 -0.009269 -0.008604 -0.011836 5.14280 10.34002 18.42327 -0.005686 0.023617 -0.018446 6.48653 23.47036 13.40422 -0.015774 0.004645 -0.008441 0.03593 2.42973 11.26965 -0.017406 -0.001780 -0.003843 -0.43266 11.63721 15.42078 0.008409 0.000927 -0.020074 4.96698 23.63021 13.58811 -0.015167 0.010880 0.009259 0.86972 1.72328 12.45006 -0.008216 -0.003049 0.023662 0.77729 12.60164 15.13298 -0.038448 -0.020818 -0.020881 0.00666 21.24473 11.79876 -0.000167 0.000362 -0.009825 7.76345 4.29000 13.83412 -0.001307 0.002082 0.007489 -0.40938 13.84448 21.18033 -0.004282 -0.004595 0.018708 6.63807 14.57749 16.77125 -0.000021 0.005128 -0.022569 0.10796 21.07783 13.35416 0.004450 -0.024324 -0.019823 7.36268 4.21554 12.31252 -0.004559 -0.005335 -0.003628 -0.07644 15.26201 20.61190 0.000579 0.006210 0.012328 6.25975 13.06468 17.00959 0.006072 0.001918 -0.004535 1.04954 20.94986 8.95648 0.000261 0.001195 0.000692 5.06121 17.59169 16.90626 0.002086 0.006492 -0.016333 1.52091 19.91414 7.86169 0.011171 0.000222 -0.001994 3.61581 18.08762 17.28449 0.001513 0.013596 -0.008140 6.82471 1.53616 13.75561 -0.002950 -0.011225 0.000441 7.34985 0.05329 13.74552 -0.013889 0.022467 -0.022984 6.13768 6.62896 18.41920 0.017639 -0.024035 -0.006904 1.03361 8.66216 20.02065 0.026864 0.034132 0.027655 6.06805 8.23565 18.47786 -0.020173 -0.002346 0.002941 1.42215 7.06485 19.85588 0.007290 0.005512 0.024700 1.72217 2.17996 17.74975 0.052510 0.079742 0.025672 0.89083 1.58093 16.53034 -0.007470 0.010217 -0.034597 3.25017 22.09637 17.50273 -0.000180 0.033264 0.001751 4.08824 23.07298 18.42327 -0.005686 0.023617 -0.018446 -1.48722 24.37017 15.42078 0.008409 0.000927 -0.020074 -0.27726 25.33460 15.13298 -0.038448 -0.020818 -0.020881 7.69263 1.84454 16.77125 -0.000021 0.005128 -0.022569 7.31431 0.33173 17.00959 0.006072 0.001918 -0.004535 6.11577 4.85874 16.90626 0.002086 0.006492 -0.016333 4.67037 5.35467 17.28449 0.001513 0.013596 -0.008140 8.83159 7.92560 9.20458 0.000890 0.006293 -0.004742 4.72779 9.94291 10.29928 0.005409 -0.003578 0.001499 5.82315 6.64970 14.14072 -0.004474 0.006781 -0.006741 1.88527 19.03385 11.15666 -0.001434 0.003239 -0.002770 5.85309 2.62910 18.83633 -0.000161 -0.000117 -0.007890 7.77704 20.65855 9.20458 0.000890 0.006293 -0.004742 -0.78016 17.41222 16.68326 0.006863 0.003649 -0.001996 3.67324 22.67586 10.29928 0.005409 -0.003578 0.001499 2.80422 15.70841 15.36128 0.005481 -0.009798 0.003539 4.76859 19.38266 14.14072 -0.004474 0.006781 -0.006741 2.93983 6.30090 11.15666 -0.001434 0.003239 -0.002770 4.79853 15.36206 18.83633 -0.000161 -0.000117 -0.007890 1.91270 12.66973 19.00558 -0.003283 -0.008427 0.006236 0.27440 4.67926 16.68326 0.006863 0.003649 -0.001996 3.85878 2.97545 15.36128 0.005481 -0.009798 0.003539 0.85814 25.40269 19.00558 -0.003283 -0.008427 0.006236 1.62452 9.72912 10.33991 0.004173 0.012328 -0.002807 7.70899 10.32223 11.23643 0.004361 -0.022829 0.004823 3.03689 6.03466 15.68464 0.018645 -0.003964 -0.012665 4.65625 19.67433 9.63670 0.003758 0.002145 0.006960 2.90078 3.56219 18.40490 0.019655 0.025464 -0.003465 0.56996 22.46208 10.33991 0.004173 0.012328 -0.002807 5.96599 16.20485 15.57115 -0.007068 -0.000728 0.007566 6.65443 23.05519 11.23643 0.004361 -0.022829 0.004823 -0.15928 14.96714 14.53754 0.000565 -0.006202 -0.016286 1.98233 18.76762 15.68464 0.018645 -0.003964 -0.012665 5.71081 6.94137 9.63670 0.003758 0.002145 0.006960 1.84622 16.29515 18.40490 0.019655 0.025464 -0.003465 4.73324 11.85469 19.83371 -0.007633 -0.007139 0.027891 7.02055 3.47189 15.57115 -0.007068 -0.000728 0.007566 0.89528 2.23419 14.53754 0.000565 -0.006202 -0.016286 3.67868 24.58765 19.83371 -0.007633 -0.007139 0.027891 ----------------------------------------------------------------------------------- total drift: -0.004907 0.003549 0.013899 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4059790068 eV energy without entropy= -1372.4059790068 energy(sigma->0) = -1372.40597901 d Force = 0.3608663E-02[-0.281E-03, 0.750E-02] d Energy = 0.3715599E-02-0.107E-03 d Force = 0.2490615E+01[ 0.252E+01, 0.246E+01] d Ewald = 0.2490624E+01-0.968E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2346724E-02 (-0.7125856E-01) number of electron 1120.0000019 magnetization augmentation part 70.0805099 magnetization free energy = -0.135167156926E+04 energy without entropy= -0.135167156926E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1640251E-02 (-0.1842584E-02) number of electron 1120.0000019 magnetization augmentation part 70.0813357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9848 0.9848 free energy = -0.135167320951E+04 energy without entropy= -0.135167320951E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8722721E-04 (-0.4317544E-04) number of electron 1120.0000019 magnetization augmentation part 70.0807516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 1.0466 1.7673 free energy = -0.135167312228E+04 energy without entropy= -0.135167312228E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1473069E-04 (-0.2915589E-04) number of electron 1120.0000019 magnetization augmentation part 70.0802405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 2.0838 0.9655 0.9655 free energy = -0.135167310755E+04 energy without entropy= -0.135167310755E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6121263E-06 (-0.4532733E-05) number of electron 1120.0000019 magnetization augmentation part 70.0802405 magnetization free energy = -0.135167310817E+04 energy without entropy= -0.135167310817E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3231 2 -42.6872 3 -43.3231 4 -42.7321 5 -42.8458 6 -42.8486 7 -42.6710 8 -42.6872 9 -42.5854 10 -42.7321 11 -42.8458 12 -42.9148 13 -42.8486 14 -42.6710 15 -42.5854 16 -42.9148 17 -98.0237 18 -98.7397 19 -98.6748 20 -98.1457 21 -98.0237 22 -98.4756 23 -98.7468 24 -98.7397 25 -98.6748 26 -98.1457 27 -98.6138 28 -98.4756 29 -98.7468 30 -98.4779 31 -98.6138 32 -98.4779 33 -77.6306 34 -77.8424 35 -77.8480 36 -77.1764 37 -78.7853 38 -77.6306 39 -78.0524 40 -78.4161 41 -78.2565 42 -78.4044 43 -77.6829 44 -78.2483 45 -78.3168 46 -77.4752 47 -78.3350 48 -77.9838 49 -77.9678 50 -77.8424 51 -78.2185 52 -78.3121 53 -77.8480 54 -78.1284 55 -78.5125 56 -78.2759 57 -78.2720 58 -77.8208 59 -77.1764 60 -77.7888 61 -78.0684 62 -78.5168 63 -78.5664 64 -78.8174 65 -78.6573 66 -78.8039 67 -78.3934 68 -78.2040 69 -78.7853 70 -78.7621 71 -79.1403 72 -78.5285 73 -78.6658 74 -78.9026 75 -78.1774 76 -78.0524 77 -78.4161 78 -78.0712 79 -78.2565 80 -78.4044 81 -77.6829 82 -78.2577 83 -78.2483 84 -78.3168 85 -77.4752 86 -78.1247 87 -78.3350 88 -77.9838 89 -77.9678 90 -78.1265 91 -78.2185 92 -78.3121 93 -78.0954 94 -78.1284 95 -78.5125 96 -78.1832 97 -78.2759 98 -78.2720 99 -77.8208 100 -78.1191 101 -77.7888 102 -78.0684 103 -77.8237 104 -78.5168 105 -78.8010 106 -78.1234 107 -78.8891 108 -78.5664 109 -78.8174 110 -78.6573 111 -78.7417 112 -78.8039 113 -78.3934 114 -78.2040 115 -78.8245 116 -78.7621 117 -79.1403 118 -79.2223 119 -78.5285 120 -78.6658 121 -78.9026 122 -78.6506 123 -78.1774 124 -78.5755 125 -78.0712 126 -78.2577 127 -78.1247 128 -78.1265 129 -78.0954 130 -78.1832 131 -78.1191 132 -77.8237 133 -78.8010 134 -78.1234 135 -78.8891 136 -78.7417 137 -78.8245 138 -79.2223 139 -78.6506 140 -78.5755 141 -42.5472 142 -42.0784 143 -41.8508 144 -42.1799 145 -41.8372 146 -42.1068 147 -41.5042 148 -41.5768 149 -42.3268 150 -42.4325 151 -41.9264 152 -41.8320 153 -41.8249 154 -42.1900 155 -41.7404 156 -41.2768 157 -42.5472 158 -42.0580 159 -42.3589 160 -42.0784 161 -42.0412 162 -42.3991 163 -41.5376 164 -42.1233 165 -42.8650 166 -42.1048 167 -42.0742 168 -41.8478 169 -41.6500 170 -42.3020 171 -41.8508 172 -42.5999 173 -42.1799 174 -42.2118 175 -41.3560 176 -43.0610 177 -41.5474 178 -40.9050 179 -41.8372 180 -42.1068 181 -41.5042 182 -41.8562 183 -41.5768 184 -42.3268 185 -42.4325 186 -42.3043 187 -41.9264 188 -41.8320 189 -41.8249 190 -42.1903 191 -42.1900 192 -41.7404 193 -41.2768 194 -41.7067 195 -42.0580 196 -42.3589 197 -42.6733 198 -42.0412 199 -42.3991 200 -42.8499 201 -41.5376 202 -42.1233 203 -42.8650 204 -42.2040 205 -42.1048 206 -42.0742 207 -41.8478 208 -41.9065 209 -41.6500 210 -42.1831 211 -42.3020 212 -42.1939 213 -42.5999 214 -42.2118 215 -41.3560 216 -43.0610 217 -41.5474 218 -40.9050 219 -41.8562 220 -42.3043 221 -42.1903 222 -41.7067 223 -42.6733 224 -42.8499 225 -42.2040 226 -41.9065 227 -42.1831 228 -42.1939 229 -39.1348 230 -38.5233 231 -38.7590 232 -38.6550 233 -38.8178 234 -39.1348 235 -38.9711 236 -38.5233 237 -38.7573 238 -38.7590 239 -38.6550 240 -38.8178 241 -38.8032 242 -38.9711 243 -38.7573 244 -38.8032 245 -96.5027 246 -96.2979 247 -97.0077 248 -96.6416 249 -96.7417 250 -96.5027 251 -97.3606 252 -96.2979 253 -97.2110 254 -97.0077 255 -96.6416 256 -96.7417 257 -96.2012 258 -97.3606 259 -97.2110 260 -96.2012 E-fermi : -3.3169 XC(G=0): -4.1916 alpha+bet : -3.4415 Fermi energy: -3.3169474139 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8417 2.00000 2 -31.8417 2.00000 3 -31.6935 2.00000 4 -31.6935 2.00000 5 -31.5474 2.00000 6 -31.5474 2.00000 7 -31.5304 2.00000 8 -31.5304 2.00000 9 -31.4924 2.00000 10 -31.4924 2.00000 11 -31.4846 2.00000 12 -31.4846 2.00000 13 -31.3742 2.00000 14 -31.3742 2.00000 15 -31.2441 2.00000 16 -31.2441 2.00000 17 -27.1597 2.00000 18 -27.1597 2.00000 19 -27.1492 2.00000 20 -27.1492 2.00000 21 -27.0239 2.00000 22 -27.0239 2.00000 23 -26.9794 2.00000 24 -26.9794 2.00000 25 -26.9057 2.00000 26 -26.9057 2.00000 27 -26.8256 2.00000 28 -26.8256 2.00000 29 -26.5134 2.00000 30 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0.003937 0.012134 0.013305 5.97375 13.00107 10.60526 0.001420 -0.012119 0.004651 1.64010 11.58665 11.66517 -0.006821 -0.005385 -0.035411 1.30708 11.73661 13.18674 -0.018250 -0.008585 0.018809 6.95972 7.13102 11.26190 -0.009186 -0.007326 -0.004518 0.79718 18.24672 14.05929 -0.001754 0.004800 0.008872 7.18857 0.38183 20.46436 -0.018320 -0.009491 0.000365 7.68330 8.40919 11.85563 -0.005937 -0.022296 0.009183 0.05182 16.92988 13.61382 -0.012603 -0.003292 0.003765 7.60399 1.89647 20.92979 0.000196 -0.005741 -0.007056 2.66037 7.77148 16.67419 0.003829 0.000664 -0.014488 4.97439 17.65624 8.81141 0.006553 0.006938 -0.005093 2.62761 5.40685 19.72644 -0.011126 0.000711 -0.009747 1.91371 8.38369 17.93545 -0.025468 -0.004598 0.001287 6.38340 17.30500 8.26502 -0.019949 -0.005331 0.008594 1.42908 5.27059 20.68714 -0.000637 0.000005 -0.012588 8.58837 0.55165 10.64330 0.003937 0.012134 0.013305 7.54095 10.73610 13.40432 -0.021967 0.004477 -0.010729 -1.01814 15.16387 11.26958 -0.015649 -0.004086 -0.004045 7.02831 0.26811 10.60526 0.001420 -0.012119 0.004651 6.02065 10.89725 13.58905 -0.006703 0.009298 0.005651 -0.18447 14.45737 12.45025 -0.009229 -0.003707 0.015935 1.06063 8.51201 11.79902 -0.000108 -0.004734 -0.002764 6.70873 17.02308 13.83432 -0.000001 0.004254 0.005118 0.64518 1.11283 21.18016 -0.004930 -0.017818 0.020383 1.16373 8.34409 13.35425 0.008414 -0.015041 -0.006777 6.30783 16.94837 12.31274 0.000946 -0.000567 0.000638 0.97763 2.52894 20.61265 0.007149 0.011878 0.001823 2.10423 8.21662 8.95687 0.000195 0.002741 0.000761 2.57611 7.18134 7.86192 0.008154 0.000599 0.001704 0.58555 24.31961 11.66517 -0.006821 -0.005385 -0.035411 5.77040 14.26894 13.75636 -0.002656 -0.014266 -0.001036 0.25252 24.46956 13.18674 -0.018250 -0.008585 0.018809 6.29540 12.78604 13.74490 -0.008888 0.018062 -0.018915 5.08410 19.35948 18.42190 0.016385 -0.018970 -0.009254 -0.02131 21.39553 20.02074 0.025716 0.025411 0.020270 5.01316 20.96638 18.47773 -0.016170 -0.009189 0.008415 0.36823 19.79862 19.85542 0.008975 0.003210 0.025803 5.90517 19.86398 11.26190 -0.009186 -0.007326 -0.004518 1.85173 5.51376 14.05929 -0.001754 0.004800 0.008872 6.13401 13.11479 20.46436 -0.018320 -0.009491 0.000365 0.66802 14.91449 17.75066 0.029119 0.050633 0.012640 6.62874 21.14215 11.85563 -0.005937 -0.022296 0.009183 1.10638 4.19692 13.61382 -0.012603 -0.003292 0.003765 6.54943 14.62942 20.92979 0.000196 -0.005741 -0.007056 -0.16347 14.31368 16.53031 -0.002292 0.009854 -0.017305 1.60581 20.50444 16.67419 0.003829 0.000664 -0.014488 6.02895 4.92329 8.81141 0.006553 0.006938 -0.005093 1.57305 18.13980 19.72644 -0.011126 0.000711 -0.009747 4.30432 9.36488 17.50255 0.002172 0.030551 0.004760 0.85915 21.11664 17.93545 -0.025468 -0.004598 0.001287 7.43796 4.57205 8.26502 -0.019949 -0.005331 0.008594 0.37452 18.00355 20.68714 -0.000637 0.000005 -0.012588 5.14351 10.33887 18.42497 -0.003719 0.016322 -0.027545 6.48639 23.46906 13.40432 -0.021967 0.004477 -0.010729 0.03642 2.43092 11.26958 -0.015649 -0.004086 -0.004045 -0.43410 11.63715 15.41890 0.009805 -0.000463 -0.021021 4.96609 23.63020 13.58905 -0.006703 0.009298 0.005651 0.87009 1.72442 12.45025 -0.009229 -0.003707 0.015935 0.77493 12.60228 15.13124 -0.036266 -0.019676 -0.020480 0.00608 21.24497 11.79902 -0.000108 -0.004734 -0.002764 7.76329 4.29013 13.83432 -0.000001 0.004254 0.005118 -0.40938 13.84578 21.18016 -0.004930 -0.017818 0.020383 6.63823 14.57712 16.77028 0.000754 -0.000453 -0.018188 0.10918 21.07704 13.35425 0.008414 -0.015041 -0.006777 7.36238 4.21541 12.31274 0.000946 -0.000567 0.000638 -0.07693 15.26190 20.61265 0.007149 0.011878 0.001823 6.26013 13.06409 17.00986 0.009212 0.006723 -0.003361 1.04967 20.94957 8.95687 0.000195 0.002741 0.000761 5.06166 17.59316 16.90557 -0.009723 0.008820 -0.013297 1.52155 19.91429 7.86192 0.008154 0.000599 0.001704 3.61519 18.08916 17.28443 0.002723 0.010243 -0.014932 6.82496 1.53599 13.75636 -0.002656 -0.014266 -0.001036 7.34996 0.05309 13.74490 -0.008888 0.018062 -0.018915 6.13866 6.62653 18.42190 0.016385 -0.018970 -0.009254 1.03325 8.66257 20.02074 0.025716 0.025411 0.020270 6.06772 8.23342 18.47773 -0.016170 -0.009189 0.008415 1.42279 7.06566 19.85542 0.008975 0.003210 0.025803 1.72258 2.18154 17.75066 0.029119 0.050633 0.012640 0.89108 1.58073 16.53031 -0.002292 0.009854 -0.017305 3.24977 22.09783 17.50255 0.002172 0.030551 0.004760 4.08896 23.07183 18.42497 -0.003719 0.016322 -0.027545 -1.48866 24.37010 15.41890 0.009805 -0.000463 -0.021021 -0.27962 25.33523 15.13124 -0.036266 -0.019676 -0.020480 7.69279 1.84416 16.77028 0.000754 -0.000453 -0.018188 7.31469 0.33114 17.00986 0.009212 0.006723 -0.003361 6.11622 4.86021 16.90557 -0.009723 0.008820 -0.013297 4.66975 5.35620 17.28443 0.002723 0.010243 -0.014932 8.83143 7.92571 9.20478 0.002178 0.006864 -0.005258 4.72803 9.94290 10.29931 0.004724 -0.002906 0.000576 5.82264 6.65016 14.13977 -0.004263 0.006297 -0.007368 1.88484 19.03381 11.15669 0.000188 0.003633 -0.003113 5.85339 2.63065 18.83483 0.001389 -0.001309 -0.008103 7.77687 20.65867 9.20478 0.002178 0.006864 -0.005258 -0.78051 17.41282 16.68369 0.008614 0.001748 -0.003375 3.67347 22.67585 10.29931 0.004724 -0.002906 0.000576 2.80419 15.70737 15.36083 0.004978 -0.007841 0.003735 4.76808 19.38312 14.13977 -0.004263 0.006297 -0.007368 2.93940 6.30086 11.15669 0.000188 0.003633 -0.003113 4.79883 15.36361 18.83483 0.001389 -0.001309 -0.008103 1.91219 12.66884 19.00504 -0.001861 -0.006164 0.007142 0.27405 4.67987 16.68369 0.008614 0.001748 -0.003375 3.85875 2.97442 15.36083 0.004978 -0.007841 0.003735 0.85763 25.40180 19.00504 -0.001861 -0.006164 0.007142 1.62447 9.72894 10.34021 0.003807 0.012302 -0.002154 7.70952 10.32154 11.23752 0.004389 -0.023716 0.002694 3.03665 6.03505 15.68352 0.018108 -0.005270 -0.013774 4.65633 19.67457 9.63628 0.003473 0.002576 0.008762 2.90082 3.56377 18.40397 0.017086 0.022847 -0.004774 0.56991 22.46189 10.34021 0.003807 0.012302 -0.002154 5.96586 16.20549 15.57146 -0.005684 -0.002307 0.006961 6.65496 23.05450 11.23752 0.004389 -0.023716 0.002694 -0.15968 14.96597 14.53815 0.001415 -0.004202 -0.018178 1.98209 18.76800 15.68352 0.018108 -0.005270 -0.013774 5.71089 6.94162 9.63628 0.003473 0.002576 0.008762 1.84627 16.29673 18.40397 0.017086 0.022847 -0.004774 4.73307 11.85425 19.83399 -0.006398 -0.007106 0.027621 7.02042 3.47253 15.57146 -0.005684 -0.002307 0.006961 0.89488 2.23301 14.53815 0.001415 -0.004202 -0.018178 3.67851 24.58720 19.83399 -0.006398 -0.007106 0.027621 ----------------------------------------------------------------------------------- total drift: -0.011597 -0.007775 0.003169 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4093727799 eV energy without entropy= -1372.4093727799 energy(sigma->0) = -1372.40937278 d Force = 0.3357247E-02[ 0.259E-02, 0.412E-02] d Energy = 0.3393773E-02-0.365E-04 d Force = 0.7281431E+01[ 0.729E+01, 0.728E+01] d Ewald = 0.7281430E+01 0.116E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003394 1 .order -0.003357 -0.004123 -0.002592 (g-gl).g = 0.229E-01 g.g = 0.231E-01 gl.gl = 0.162E-01 g(Force) = 0.231E-01 g(Stress)= 0.000E+00 ortho =-0.423E-03 gamma = 1.41638 trial = 0.18355 opt step = 0.49421 (harmonic = 0.49421) maximal distance =0.00727817 next E = -1372.411529 (d E = -0.00555) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1537146E-02 (-0.2034122E+00) number of electron 1120.0000016 magnetization augmentation part 70.0751459 magnetization free energy = -0.135167157041E+04 energy without entropy= -0.135167157041E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.4669038E-02 (-0.5264229E-02) number of electron 1120.0000016 magnetization augmentation part 70.0766790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9828 0.9828 free energy = -0.135167623945E+04 energy without entropy= -0.135167623945E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2814653E-03 (-0.1247802E-03) number of electron 1120.0000016 magnetization augmentation part 70.0755985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3994 1.0455 1.7534 free energy = -0.135167595798E+04 energy without entropy= -0.135167595798E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.7127074E-04 (-0.8792436E-04) number of electron 1120.0000016 magnetization augmentation part 70.0746583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 2.0643 0.9623 0.9623 free energy = -0.135167588671E+04 energy without entropy= -0.135167588671E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6611590E-05 (-0.1412712E-04) number of electron 1120.0000016 magnetization augmentation part 70.0750864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 2.4051 1.0729 1.0729 0.8532 free energy = -0.135167588010E+04 energy without entropy= -0.135167588010E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3481415E-05 (-0.4851156E-05) number of electron 1120.0000016 magnetization augmentation part 70.0750864 magnetization free energy = -0.135167588358E+04 energy without entropy= -0.135167588358E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3259 2 -42.6870 3 -43.3259 4 -42.7309 5 -42.8502 6 -42.8469 7 -42.6748 8 -42.6870 9 -42.5834 10 -42.7309 11 -42.8502 12 -42.9179 13 -42.8469 14 -42.6748 15 -42.5834 16 -42.9179 17 -98.0223 18 -98.7404 19 -98.6767 20 -98.1509 21 -98.0223 22 -98.4767 23 -98.7510 24 -98.7404 25 -98.6767 26 -98.1509 27 -98.6154 28 -98.4767 29 -98.7510 30 -98.4807 31 -98.6154 32 -98.4807 33 -77.6407 34 -77.8545 35 -77.8484 36 -77.1478 37 -78.7880 38 -77.6407 39 -78.0590 40 -78.4187 41 -78.2510 42 -78.4069 43 -77.6942 44 -78.2522 45 -78.3145 46 -77.4835 47 -78.3403 48 -77.9853 49 -77.9708 50 -77.8545 51 -78.2171 52 -78.3215 53 -77.8484 54 -78.1310 55 -78.5195 56 -78.2748 57 -78.2765 58 -77.8164 59 -77.1478 60 -77.7839 61 -78.0677 62 -78.5188 63 -78.5701 64 -78.8214 65 -78.6546 66 -78.8047 67 -78.3894 68 -78.2061 69 -78.7880 70 -78.7573 71 -79.1434 72 -78.5281 73 -78.6658 74 -78.9101 75 -78.1752 76 -78.0590 77 -78.4187 78 -78.0703 79 -78.2510 80 -78.4069 81 -77.6942 82 -78.2590 83 -78.2522 84 -78.3145 85 -77.4835 86 -78.1262 87 -78.3403 88 -77.9853 89 -77.9708 90 -78.1223 91 -78.2171 92 -78.3215 93 -78.0937 94 -78.1310 95 -78.5195 96 -78.1930 97 -78.2748 98 -78.2765 99 -77.8164 100 -78.1246 101 -77.7839 102 -78.0677 103 -77.8252 104 -78.5188 105 -78.8049 106 -78.1247 107 -78.8936 108 -78.5701 109 -78.8214 110 -78.6546 111 -78.7346 112 -78.8047 113 -78.3894 114 -78.2061 115 -78.8246 116 -78.7573 117 -79.1434 118 -79.2223 119 -78.5281 120 -78.6658 121 -78.9101 122 -78.6520 123 -78.1752 124 -78.5765 125 -78.0703 126 -78.2590 127 -78.1262 128 -78.1223 129 -78.0937 130 -78.1930 131 -78.1246 132 -77.8252 133 -78.8049 134 -78.1247 135 -78.8936 136 -78.7346 137 -78.8246 138 -79.2223 139 -78.6520 140 -78.5765 141 -42.5409 142 -42.0767 143 -41.8460 144 -42.1852 145 -41.8414 146 -42.1055 147 -41.4922 148 -41.5862 149 -42.3362 150 -42.4314 151 -41.9295 152 -41.8233 153 -41.8354 154 -42.1816 155 -41.7422 156 -41.2759 157 -42.5409 158 -42.0522 159 -42.3601 160 -42.0767 161 -42.0361 162 -42.3985 163 -41.5316 164 -42.1226 165 -42.8723 166 -42.1119 167 -42.0719 168 -41.8554 169 -41.6486 170 -42.2976 171 -41.8460 172 -42.6029 173 -42.1852 174 -42.2191 175 -41.3549 176 -43.0593 177 -41.5443 178 -40.9120 179 -41.8414 180 -42.1055 181 -41.4922 182 -41.8298 183 -41.5862 184 -42.3362 185 -42.4314 186 -42.2923 187 -41.9295 188 -41.8233 189 -41.8354 190 -42.1885 191 -42.1816 192 -41.7422 193 -41.2759 194 -41.7011 195 -42.0522 196 -42.3601 197 -42.6757 198 -42.0361 199 -42.3985 200 -42.8490 201 -41.5316 202 -42.1226 203 -42.8723 204 -42.2030 205 -42.1119 206 -42.0719 207 -41.8554 208 -41.9104 209 -41.6486 210 -42.1822 211 -42.2976 212 -42.1970 213 -42.6029 214 -42.2191 215 -41.3549 216 -43.0593 217 -41.5443 218 -40.9120 219 -41.8298 220 -42.2923 221 -42.1885 222 -41.7011 223 -42.6757 224 -42.8490 225 -42.2030 226 -41.9104 227 -42.1822 228 -42.1970 229 -39.1339 230 -38.5201 231 -38.7586 232 -38.6542 233 -38.8205 234 -39.1339 235 -38.9716 236 -38.5201 237 -38.7609 238 -38.7586 239 -38.6542 240 -38.8205 241 -38.8044 242 -38.9716 243 -38.7609 244 -38.8044 245 -96.5011 246 -96.2957 247 -97.0081 248 -96.6406 249 -96.7458 250 -96.5011 251 -97.3641 252 -96.2957 253 -97.2160 254 -97.0081 255 -96.6406 256 -96.7458 257 -96.2047 258 -97.3641 259 -97.2160 260 -96.2047 E-fermi : -3.3154 XC(G=0): -4.1895 alpha+bet : -3.4415 Fermi energy: -3.3154386679 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8408 2.00000 2 -31.8408 2.00000 3 -31.6939 2.00000 4 -31.6939 2.00000 5 -31.5499 2.00000 6 -31.5499 2.00000 7 -31.5318 2.00000 8 -31.5318 2.00000 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-0.004142 -0.017589 2.62820 5.40782 19.72674 0.009153 -0.013731 -0.033386 1.91423 8.38367 17.93486 -0.003857 -0.001312 -0.027962 6.38464 17.30515 8.26489 -0.009240 0.013023 0.007508 1.42981 5.27187 20.68640 0.014360 0.014665 -0.014143 8.59023 0.55468 10.64434 -0.028127 0.018329 0.000610 7.54072 10.73389 13.40449 -0.031776 0.003748 -0.015326 -1.01731 15.16590 11.26946 -0.012990 -0.007689 -0.004435 7.02931 0.26777 10.60399 0.027295 0.001463 -0.001846 6.01914 10.89724 13.59062 0.007287 0.006278 -0.000534 -0.18384 14.45929 12.45056 -0.010882 -0.004744 0.003309 1.05964 8.51241 11.79946 0.000214 -0.013204 0.008779 6.70845 17.02331 13.83466 0.002264 0.007751 0.001055 0.64518 1.11503 21.17987 -0.005686 -0.039778 0.022295 1.16580 8.34274 13.35441 0.015181 0.000462 0.015283 6.30733 16.94815 12.31313 0.010347 0.007396 0.007780 0.97681 2.52875 20.61393 0.018331 0.020609 -0.016384 2.10443 8.21613 8.95753 0.000104 0.005399 0.000855 2.57720 7.18159 7.86232 0.002910 0.001297 0.008033 0.58617 24.31926 11.66447 -0.003052 0.007449 -0.024278 5.77082 14.26865 13.75762 -0.002049 -0.019630 -0.003557 0.25207 24.46969 13.18516 -0.023920 -0.013229 0.033877 6.29560 12.78569 13.74384 -0.000160 0.010223 -0.011838 5.08575 19.35535 18.42647 0.015063 -0.009428 -0.012583 -0.02193 21.39621 20.02090 0.023875 0.010553 0.007621 5.01260 20.96260 18.47751 -0.008503 -0.022081 0.018017 0.36930 19.79999 19.85465 0.011576 -0.000463 0.027495 5.90574 19.86395 11.26208 -0.012019 -0.014049 -0.005655 1.85061 5.51342 14.05933 -0.005389 0.006964 0.000795 6.13423 13.11283 20.46139 -0.005411 0.016265 0.008080 0.66873 14.91717 17.75222 -0.009646 0.001423 -0.008994 6.62870 21.14068 11.85584 -0.000569 0.007245 0.011752 1.10496 4.19718 13.61612 -0.018633 -0.019474 -0.000105 6.54996 14.62930 20.92863 -0.006494 -0.020051 -0.011152 -0.16305 14.31335 16.53024 0.006314 0.009053 0.011282 1.60819 20.50677 16.67172 -0.001103 -0.006818 -0.010707 6.02849 4.92367 8.81179 0.030103 -0.004142 -0.017589 1.57364 18.14078 19.72674 0.009153 -0.013731 -0.033386 4.30364 9.36736 17.50226 0.006156 0.025841 0.009704 0.85968 21.11662 17.93486 -0.003857 -0.001312 -0.027962 7.43920 4.57220 8.26489 -0.009240 0.013023 0.007508 0.37525 18.00482 20.68640 0.014360 0.014665 -0.014143 5.14472 10.33694 18.42787 -0.000539 0.004387 -0.042741 6.48616 23.46684 13.40449 -0.031776 0.003748 -0.015326 0.03725 2.43294 11.26946 -0.012990 -0.007689 -0.004435 -0.43655 11.63704 15.41572 0.011987 -0.003096 -0.022604 4.96458 23.63020 13.59062 0.007287 0.006278 -0.000534 0.87071 1.72634 12.45056 -0.010882 -0.004744 0.003309 0.77094 12.60335 15.12829 -0.033014 -0.018372 -0.020045 0.00508 21.24537 11.79946 0.000214 -0.013204 0.008779 7.76301 4.29035 13.83466 0.002264 0.007751 0.001055 -0.40938 13.84799 21.17987 -0.005686 -0.039778 0.022295 6.63850 14.57649 16.76865 0.002224 -0.010137 -0.010847 0.11124 21.07570 13.35441 0.015181 0.000462 0.015283 7.36189 4.21520 12.31313 0.010347 0.007396 0.007780 -0.07775 15.26171 20.61393 0.018331 0.020609 -0.016384 6.26076 13.06309 17.01032 0.014843 0.014596 -0.001441 1.04988 20.94909 8.95753 0.000104 0.005399 0.000855 5.06241 17.59564 16.90440 -0.029419 0.012565 -0.008213 1.52264 19.91455 7.86232 0.002910 0.001297 0.008033 3.61414 18.09175 17.28434 0.004650 0.004638 -0.026524 6.82538 1.53569 13.75762 -0.002049 -0.019630 -0.003557 7.35015 0.05273 13.74384 -0.000160 0.010223 -0.011838 6.14030 6.62240 18.42647 0.015063 -0.009428 -0.012583 1.03263 8.66326 20.02090 0.023875 0.010553 0.007621 6.06716 8.22965 18.47751 -0.008503 -0.022081 0.018017 1.42386 7.06704 19.85465 0.011576 -0.000463 0.027495 1.72329 2.18421 17.75222 -0.009646 0.001423 -0.008994 0.89151 1.58039 16.53024 0.006314 0.009053 0.011282 3.24908 22.10031 17.50226 0.006156 0.025841 0.009704 4.09016 23.06989 18.42787 -0.000539 0.004387 -0.042741 -1.49110 24.36999 15.41572 0.011987 -0.003096 -0.022604 -0.28362 25.33631 15.12829 -0.033014 -0.018372 -0.020045 7.69306 1.84354 16.76865 0.002224 -0.010137 -0.010847 7.31532 0.33014 17.01032 0.014843 0.014596 -0.001441 6.11697 4.86269 16.90440 -0.029419 0.012565 -0.008213 4.66870 5.35880 17.28434 0.004650 0.004638 -0.026524 8.83115 7.92591 9.20511 0.002904 0.008015 -0.006882 4.72843 9.94288 10.29936 0.003591 -0.001558 -0.001220 5.82178 6.65095 14.13816 -0.003230 0.005825 -0.007007 1.88411 19.03375 11.15674 0.002401 0.004321 -0.003845 5.85390 2.63328 18.83229 0.002314 -0.004580 -0.007115 7.77659 20.65886 9.20511 0.002904 0.008015 -0.006882 -0.78112 17.41385 16.68443 0.009606 0.000354 -0.003793 3.67388 22.67583 10.29936 0.003591 -0.001558 -0.001220 2.80413 15.70563 15.36007 0.004247 -0.004699 0.004621 4.76722 19.38390 14.13816 -0.003230 0.005825 -0.007007 2.93867 6.30079 11.15674 0.002401 0.004321 -0.003845 4.79934 15.36623 18.83229 0.002314 -0.004580 -0.007115 1.91133 12.66734 19.00414 -0.000400 -0.005912 0.007901 0.27344 4.68089 16.68443 0.009606 0.000354 -0.003793 3.85869 2.97267 15.36007 0.004247 -0.004699 0.004621 0.85677 25.40030 19.00414 -0.000400 -0.005912 0.007901 1.62438 9.72862 10.34072 0.003246 0.010604 0.000608 7.71042 10.32038 11.23938 0.005011 -0.022924 0.000237 3.03624 6.03570 15.68162 0.016581 -0.006148 -0.013683 4.65647 19.67498 9.63556 0.003483 0.002907 0.011464 2.90089 3.56644 18.40241 0.013473 0.017451 -0.004867 0.56982 22.46158 10.34072 0.003246 0.010604 0.000608 5.96564 16.20656 15.57199 -0.004979 -0.003833 0.004795 6.65586 23.05334 11.23938 0.005011 -0.022924 0.000237 -0.16036 14.96398 14.53917 0.001500 -0.003250 -0.020540 1.98168 18.76866 15.68162 0.016581 -0.006148 -0.013683 5.71103 6.94203 9.63556 0.003483 0.002907 0.011464 1.84633 16.29940 18.40241 0.013473 0.017451 -0.004867 4.73278 11.85349 19.83447 -0.004392 -0.007545 0.026636 7.02020 3.47361 15.57199 -0.004979 -0.003833 0.004795 0.89420 2.23103 14.53917 0.001500 -0.003250 -0.020540 3.67822 24.58645 19.83447 -0.004392 -0.007545 0.026636 ----------------------------------------------------------------------------------- total drift: -0.033386 0.010853 0.006034 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4113110911 eV energy without entropy= -1372.4113110911 energy(sigma->0) = -1372.41131109 d Force = 0.1951008E-02[-0.484E-03, 0.439E-02] d Energy = 0.1938311E-02 0.127E-04 d Force = 0.1234566E+02[ 0.124E+02, 0.123E+02] d Ewald = 0.1234567E+02-0.229E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1399578E-02 (-0.8171628E-01) number of electron 1120.0000013 magnetization augmentation part 70.0705778 magnetization free energy = -0.135167727968E+04 energy without entropy= -0.135167727968E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1837731E-02 (-0.2098767E-02) number of electron 1120.0000014 magnetization augmentation part 70.0725482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9548 0.9548 free energy = -0.135167911741E+04 energy without entropy= -0.135167911741E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1025933E-03 (-0.5247743E-04) number of electron 1120.0000014 magnetization augmentation part 70.0712322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4477 1.0522 1.8433 free energy = -0.135167901481E+04 energy without entropy= -0.135167901481E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1428566E-04 (-0.3606543E-04) number of electron 1120.0000013 magnetization augmentation part 70.0701823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 2.1701 0.9662 0.9662 free energy = -0.135167900053E+04 energy without entropy= -0.135167900053E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.7769413E-06 (-0.6174844E-05) number of electron 1120.0000013 magnetization augmentation part 70.0701823 magnetization free energy = -0.135167900131E+04 energy without entropy= -0.135167900131E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3255 2 -42.6873 3 -43.3255 4 -42.7302 5 -42.8485 6 -42.8456 7 -42.6727 8 -42.6873 9 -42.5801 10 -42.7302 11 -42.8485 12 -42.9151 13 -42.8456 14 -42.6727 15 -42.5801 16 -42.9151 17 -98.0236 18 -98.7402 19 -98.6806 20 -98.1554 21 -98.0236 22 -98.4787 23 -98.7503 24 -98.7402 25 -98.6806 26 -98.1554 27 -98.6147 28 -98.4787 29 -98.7503 30 -98.4809 31 -98.6147 32 -98.4809 33 -77.6335 34 -77.8530 35 -77.8435 36 -77.1636 37 -78.7883 38 -77.6335 39 -78.0580 40 -78.4205 41 -78.2521 42 -78.4101 43 -77.6940 44 -78.2499 45 -78.3193 46 -77.4818 47 -78.3391 48 -77.9898 49 -77.9803 50 -77.8530 51 -78.2141 52 -78.3195 53 -77.8435 54 -78.1309 55 -78.5144 56 -78.2771 57 -78.2750 58 -77.8195 59 -77.1636 60 -77.7916 61 -78.0724 62 -78.5168 63 -78.5713 64 -78.8237 65 -78.6510 66 -78.8033 67 -78.3894 68 -78.2070 69 -78.7883 70 -78.7524 71 -79.1443 72 -78.5300 73 -78.6660 74 -78.9094 75 -78.1757 76 -78.0580 77 -78.4205 78 -78.0686 79 -78.2521 80 -78.4101 81 -77.6940 82 -78.2575 83 -78.2499 84 -78.3193 85 -77.4818 86 -78.1259 87 -78.3391 88 -77.9898 89 -77.9803 90 -78.1211 91 -78.2141 92 -78.3195 93 -78.0942 94 -78.1309 95 -78.5144 96 -78.1910 97 -78.2771 98 -78.2750 99 -77.8195 100 -78.1216 101 -77.7916 102 -78.0724 103 -77.8271 104 -78.5168 105 -78.8059 106 -78.1238 107 -78.8933 108 -78.5713 109 -78.8237 110 -78.6510 111 -78.7309 112 -78.8033 113 -78.3894 114 -78.2070 115 -78.8242 116 -78.7524 117 -79.1443 118 -79.2233 119 -78.5300 120 -78.6660 121 -78.9094 122 -78.6519 123 -78.1757 124 -78.5779 125 -78.0686 126 -78.2575 127 -78.1259 128 -78.1211 129 -78.0942 130 -78.1910 131 -78.1216 132 -77.8271 133 -78.8059 134 -78.1238 135 -78.8933 136 -78.7309 137 -78.8242 138 -79.2233 139 -78.6519 140 -78.5779 141 -42.5422 142 -42.0765 143 -41.8416 144 -42.1741 145 -41.8426 146 -42.1070 147 -41.4841 148 -41.5905 149 -42.3396 150 -42.4300 151 -41.9275 152 -41.8234 153 -41.8333 154 -42.1774 155 -41.7434 156 -41.2793 157 -42.5422 158 -42.0475 159 -42.3597 160 -42.0765 161 -42.0303 162 -42.3969 163 -41.5331 164 -42.1225 165 -42.8671 166 -42.1127 167 -42.0735 168 -41.8565 169 -41.6480 170 -42.2987 171 -41.8416 172 -42.6078 173 -42.1741 174 -42.2250 175 -41.3524 176 -43.0550 177 -41.5438 178 -40.9077 179 -41.8426 180 -42.1070 181 -41.4841 182 -41.8162 183 -41.5905 184 -42.3396 185 -42.4300 186 -42.2847 187 -41.9275 188 -41.8234 189 -41.8333 190 -42.1890 191 -42.1774 192 -41.7434 193 -41.2793 194 -41.7011 195 -42.0475 196 -42.3597 197 -42.6838 198 -42.0303 199 -42.3969 200 -42.8543 201 -41.5331 202 -42.1225 203 -42.8671 204 -42.2014 205 -42.1127 206 -42.0735 207 -41.8565 208 -41.9140 209 -41.6480 210 -42.1826 211 -42.2987 212 -42.1970 213 -42.6078 214 -42.2250 215 -41.3524 216 -43.0550 217 -41.5438 218 -40.9077 219 -41.8162 220 -42.2847 221 -42.1890 222 -41.7011 223 -42.6838 224 -42.8543 225 -42.2014 226 -41.9140 227 -42.1826 228 -42.1970 229 -39.1344 230 -38.5222 231 -38.7593 232 -38.6559 233 -38.8203 234 -39.1344 235 -38.9726 236 -38.5222 237 -38.7626 238 -38.7593 239 -38.6559 240 -38.8203 241 -38.8033 242 -38.9726 243 -38.7626 244 -38.8033 245 -96.5026 246 -96.2955 247 -97.0093 248 -96.6417 249 -96.7476 250 -96.5026 251 -97.3654 252 -96.2955 253 -97.2186 254 -97.0093 255 -96.6417 256 -96.7476 257 -96.2037 258 -97.3654 259 -97.2186 260 -96.2037 E-fermi : -3.3184 XC(G=0): -4.1876 alpha+bet : -3.4415 Fermi energy: -3.3183867555 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8413 2.00000 2 -31.8413 2.00000 3 -31.6950 2.00000 4 -31.6950 2.00000 5 -31.5497 2.00000 6 -31.5497 2.00000 7 -31.5308 2.00000 8 -31.5308 2.00000 9 -31.4974 2.00000 10 -31.4974 2.00000 11 -31.4851 2.00000 12 -31.4851 2.00000 13 -31.3752 2.00000 14 -31.3752 2.00000 15 -31.2429 2.00000 16 -31.2429 2.00000 17 -27.1690 2.00000 18 -27.1690 2.00000 19 -27.1503 2.00000 20 -27.1503 2.00000 21 -27.0217 2.00000 22 -27.0217 2.00000 23 -26.9756 2.00000 24 -26.9755 2.00000 25 -26.9030 2.00000 26 -26.9030 2.00000 27 -26.8204 2.00000 28 -26.8204 2.00000 29 -26.5073 2.00000 30 -26.5073 2.00000 31 -26.3590 2.00000 32 -26.3590 2.00000 33 -23.8974 2.00000 34 -23.8974 2.00000 35 -23.7678 2.00000 36 -23.7678 2.00000 37 -23.6403 2.00000 38 -23.6403 2.00000 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-0.001589 6.01835 10.89731 13.59153 0.014301 0.005051 -0.000247 -0.18361 14.46035 12.45078 -0.010498 -0.004355 -0.005277 1.05907 8.51249 11.79982 0.000617 -0.012550 0.009219 6.70832 17.02353 13.83487 0.002443 0.008267 -0.001230 0.64511 1.11584 21.17997 0.003320 -0.037568 0.006024 1.16717 8.34197 13.35468 0.013838 0.001665 0.012544 6.30717 16.94812 12.31345 0.005065 0.003112 0.001737 0.97656 2.52889 20.61448 0.020723 0.031731 -0.020871 2.10456 8.21592 8.95792 -0.000902 0.001401 -0.000893 2.57786 7.18176 7.86265 0.004929 0.000849 0.005147 0.58649 24.31915 11.66378 -0.000121 0.015302 -0.017547 5.77104 14.26824 13.75831 -0.000571 -0.007308 0.004013 0.25153 24.46961 13.18464 -0.004304 0.005310 0.005938 6.29571 12.78560 13.74309 0.010440 0.000161 -0.001481 5.08688 19.35285 18.42898 0.015421 0.000377 -0.011488 -0.02200 21.39674 20.02108 0.020040 0.002424 -0.002632 5.01217 20.96015 18.47760 -0.007421 -0.022955 0.021487 0.37006 19.80079 19.85452 0.003176 0.008044 0.019864 5.90593 19.86376 11.26212 -0.010838 -0.015557 -0.004356 1.84989 5.51330 14.05936 -0.003951 0.007915 0.000985 6.13428 13.11189 20.45975 0.001036 0.028377 0.011705 0.66902 14.91873 17.75301 -0.028679 -0.024022 -0.018963 6.62867 21.13992 11.85609 0.001647 0.021795 0.011994 1.10392 4.19710 13.61745 -0.019545 -0.022452 -0.002176 6.55019 14.62898 20.92782 -0.012353 -0.017256 -0.008945 -0.16273 14.31326 16.53034 0.011407 0.007003 0.029584 1.60955 20.50805 16.67016 -0.004649 -0.001682 -0.003949 6.02857 4.92384 8.81180 0.033615 -0.003272 -0.019198 1.57409 18.14118 19.72652 0.006264 -0.007656 -0.027557 4.30332 9.36910 17.50221 -0.000412 0.019579 0.009958 0.85993 21.11660 17.93418 0.003532 -0.000168 -0.037001 7.43981 4.57244 8.26491 -0.010627 0.016548 0.007874 0.37585 18.00574 20.68580 0.007281 0.007341 -0.006456 5.14542 10.33586 18.42904 0.000931 0.005944 -0.041173 6.48565 23.46561 13.40440 -0.035185 0.003216 -0.015473 0.03758 2.43402 11.26934 -0.009196 -0.010464 -0.003894 -0.43782 11.63694 15.41360 -0.010870 -0.004199 -0.013434 4.96379 23.63027 13.59153 0.014301 0.005051 -0.000247 0.87095 1.72739 12.45078 -0.010498 -0.004355 -0.005277 0.76823 12.60376 15.12634 -0.025929 0.002548 -0.017151 0.00451 21.24544 11.79982 0.000617 -0.012550 0.009219 7.76288 4.29057 13.83487 0.002443 0.008267 -0.001230 -0.40945 13.84879 21.17997 0.003320 -0.037568 0.006024 6.63868 14.57601 16.76757 0.002966 -0.016473 -0.005773 0.11261 21.07493 13.35468 0.013838 0.001665 0.012544 7.36173 4.21516 12.31345 0.005065 0.003112 0.001737 -0.07800 15.26184 20.61448 0.020723 0.031731 -0.020871 6.26131 13.06268 17.01057 0.009411 0.005375 -0.006933 1.05000 20.94887 8.95792 -0.000902 0.001401 -0.000893 5.06250 17.59723 16.90362 -0.035797 0.013005 -0.006355 1.52330 19.91471 7.86265 0.004929 0.000849 0.005147 3.61359 18.09332 17.28396 0.010418 0.002238 -0.028042 6.82560 1.53529 13.75831 -0.000571 -0.007308 0.004013 7.35026 0.05265 13.74309 0.010440 0.000161 -0.001481 6.14144 6.61989 18.42898 0.015421 0.000377 -0.011488 1.03256 8.66378 20.02108 0.020040 0.002424 -0.002632 6.06673 8.22720 18.47760 -0.007421 -0.022955 0.021487 1.42462 7.06783 19.85452 0.003176 0.008044 0.019864 1.72358 2.18578 17.75301 -0.028679 -0.024022 -0.018963 0.89183 1.58030 16.53034 0.011407 0.007003 0.029584 3.24876 22.10206 17.50221 -0.000412 0.019579 0.009958 4.09086 23.06882 18.42904 0.000931 0.005944 -0.041173 -1.49238 24.36989 15.41360 -0.010870 -0.004199 -0.013434 -0.28633 25.33671 15.12634 -0.025929 0.002548 -0.017151 7.69324 1.84305 16.76757 0.002966 -0.016473 -0.005773 7.31586 0.32973 17.01057 0.009411 0.005375 -0.006933 6.11706 4.86428 16.90362 -0.035797 0.013005 -0.006355 4.66814 5.36036 17.28396 0.010418 0.002238 -0.028042 8.83102 7.92611 9.20522 0.003372 0.008498 -0.006989 4.72871 9.94284 10.29937 0.004608 -0.001865 0.000773 5.82124 6.65147 14.13714 -0.002002 0.004793 -0.005783 1.88372 19.03376 11.15673 0.003241 0.004281 -0.004173 5.85423 2.63474 18.83073 0.002734 -0.005857 -0.005664 7.77646 20.65907 9.20522 0.003372 0.008498 -0.006989 -0.78136 17.41444 16.68481 0.010439 -0.000234 -0.004661 3.67415 22.67580 10.29937 0.004608 -0.001865 0.000773 2.80415 15.70456 15.35968 0.004077 -0.002485 0.004528 4.76669 19.38443 14.13714 -0.002002 0.004793 -0.005783 2.93827 6.30080 11.15673 0.003241 0.004281 -0.004173 4.79967 15.36770 18.83073 0.002734 -0.005857 -0.005664 1.91082 12.66640 19.00371 0.000194 -0.005310 0.009885 0.27320 4.68149 16.68481 0.010439 -0.000234 -0.004661 3.85871 2.97160 15.35968 0.004077 -0.002485 0.004528 0.85627 25.39936 19.00371 0.000194 -0.005310 0.009885 1.62437 9.72857 10.34103 0.004200 0.009756 0.000534 7.71100 10.31944 11.24045 0.004311 -0.021966 -0.001929 3.03620 6.03601 15.68035 0.015901 -0.005841 -0.012683 4.65659 19.67526 9.63528 0.002730 0.003087 0.012806 2.90109 3.56820 18.40145 0.010239 0.016475 -0.005841 0.56981 22.46152 10.34103 0.004200 0.009756 0.000534 5.96546 16.20715 15.57235 -0.004504 -0.003818 0.003272 6.65644 23.05239 11.24045 0.004311 -0.021966 -0.001929 -0.16074 14.96279 14.53953 0.001551 0.000191 -0.021570 1.98164 18.76896 15.68035 0.015901 -0.005841 -0.012683 5.71115 6.94230 9.63528 0.002730 0.003087 0.012806 1.84653 16.30115 18.40145 0.010239 0.016475 -0.005841 4.73256 11.85297 19.83506 -0.003359 -0.006827 0.026110 7.02001 3.47419 15.57235 -0.004504 -0.003818 0.003272 0.89382 2.22984 14.53953 0.001551 0.000191 -0.021570 3.67801 24.58592 19.83506 -0.003359 -0.006827 0.026110 ----------------------------------------------------------------------------------- total drift: -0.045453 -0.009341 0.015219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4140190126 eV energy without entropy= -1372.4140190126 energy(sigma->0) = -1372.41401901 d Force = 0.2665889E-02[ 0.179E-02, 0.354E-02] d Energy = 0.2707922E-02-0.420E-04 d Force = 0.1260993E+02[ 0.126E+02, 0.126E+02] d Ewald = 0.1260993E+02 0.239E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002708 1 .order -0.002666 -0.003543 -0.001788 (g-gl).g = 0.169E-01 g.g = 0.156E-01 gl.gl = 0.231E-01 g(Force) = 0.156E-01 g(Stress)= 0.000E+00 ortho =-0.156E-02 gamma = 0.73362 trial = 0.24568 opt step = 0.44440 (harmonic = 0.49606) maximal distance =0.00453151 next E = -1372.414765 (d E = -0.00345) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.4333966E-04 (-0.5332937E-01) number of electron 1120.0000011 magnetization augmentation part 70.0667911 magnetization free energy = -0.135167904387E+04 energy without entropy= -0.135167904387E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1204434E-02 (-0.1382640E-02) number of electron 1120.0000011 magnetization augmentation part 70.0684741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 0.9583 free energy = -0.135168024830E+04 energy without entropy= -0.135168024830E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7053051E-04 (-0.3393562E-04) number of electron 1120.0000011 magnetization augmentation part 70.0674084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4492 1.0470 1.8514 free energy = -0.135168017777E+04 energy without entropy= -0.135168017777E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1125781E-04 (-0.2432287E-04) number of electron 1120.0000011 magnetization augmentation part 70.0665485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 2.1698 0.9656 0.9656 free energy = -0.135168016651E+04 energy without entropy= -0.135168016651E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.7225754E-06 (-0.4126956E-05) number of electron 1120.0000011 magnetization augmentation part 70.0665485 magnetization free energy = -0.135168016579E+04 energy without entropy= -0.135168016579E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3252 2 -42.6878 3 -43.3252 4 -42.7294 5 -42.8468 6 -42.8442 7 -42.6706 8 -42.6878 9 -42.5767 10 -42.7294 11 -42.8468 12 -42.9122 13 -42.8442 14 -42.6706 15 -42.5767 16 -42.9122 17 -98.0252 18 -98.7401 19 -98.6837 20 -98.1580 21 -98.0252 22 -98.4802 23 -98.7498 24 -98.7401 25 -98.6837 26 -98.1580 27 -98.6133 28 -98.4802 29 -98.7498 30 -98.4806 31 -98.6133 32 -98.4806 33 -77.6285 34 -77.8525 35 -77.8391 36 -77.1772 37 -78.7888 38 -77.6285 39 -78.0567 40 -78.4223 41 -78.2523 42 -78.4124 43 -77.6936 44 -78.2483 45 -78.3235 46 -77.4794 47 -78.3383 48 -77.9937 49 -77.9878 50 -77.8525 51 -78.2116 52 -78.3173 53 -77.8391 54 -78.1315 55 -78.5103 56 -78.2792 57 -78.2742 58 -77.8208 59 -77.1772 60 -77.7981 61 -78.0757 62 -78.5154 63 -78.5729 64 -78.8258 65 -78.6470 66 -78.8025 67 -78.3894 68 -78.2076 69 -78.7888 70 -78.7480 71 -79.1447 72 -78.5321 73 -78.6658 74 -78.9084 75 -78.1769 76 -78.0567 77 -78.4223 78 -78.0680 79 -78.2523 80 -78.4124 81 -77.6936 82 -78.2553 83 -78.2483 84 -78.3235 85 -77.4794 86 -78.1245 87 -78.3383 88 -77.9937 89 -77.9878 90 -78.1206 91 -78.2116 92 -78.3173 93 -78.0936 94 -78.1315 95 -78.5103 96 -78.1889 97 -78.2792 98 -78.2742 99 -77.8208 100 -78.1186 101 -77.7981 102 -78.0757 103 -77.8275 104 -78.5154 105 -78.8058 106 -78.1239 107 -78.8928 108 -78.5729 109 -78.8258 110 -78.6470 111 -78.7273 112 -78.8025 113 -78.3894 114 -78.2076 115 -78.8231 116 -78.7480 117 -79.1447 118 -79.2235 119 -78.5321 120 -78.6658 121 -78.9084 122 -78.6512 123 -78.1769 124 -78.5785 125 -78.0680 126 -78.2553 127 -78.1245 128 -78.1206 129 -78.0936 130 -78.1889 131 -78.1186 132 -77.8275 133 -78.8058 134 -78.1239 135 -78.8928 136 -78.7273 137 -78.8231 138 -79.2235 139 -78.6511 140 -78.5785 141 -42.5430 142 -42.0764 143 -41.8381 144 -42.1648 145 -41.8440 146 -42.1084 147 -41.4765 148 -41.5944 149 -42.3425 150 -42.4280 151 -41.9258 152 -41.8238 153 -41.8312 154 -42.1738 155 -41.7445 156 -41.2817 157 -42.5430 158 -42.0432 159 -42.3592 160 -42.0764 161 -42.0253 162 -42.3955 163 -41.5353 164 -42.1222 165 -42.8620 166 -42.1140 167 -42.0745 168 -41.8565 169 -41.6484 170 -42.3005 171 -41.8381 172 -42.6110 173 -42.1648 174 -42.2291 175 -41.3502 176 -43.0512 177 -41.5433 178 -40.9037 179 -41.8440 180 -42.1084 181 -41.4765 182 -41.8049 183 -41.5944 184 -42.3425 185 -42.4280 186 -42.2781 187 -41.9258 188 -41.8238 189 -41.8312 190 -42.1888 191 -42.1738 192 -41.7445 193 -41.2817 194 -41.7004 195 -42.0432 196 -42.3592 197 -42.6901 198 -42.0253 199 -42.3955 200 -42.8582 201 -41.5353 202 -42.1222 203 -42.8620 204 -42.1995 205 -42.1140 206 -42.0745 207 -41.8565 208 -41.9163 209 -41.6484 210 -42.1827 211 -42.3005 212 -42.1969 213 -42.6110 214 -42.2291 215 -41.3502 216 -43.0512 217 -41.5433 218 -40.9037 219 -41.8049 220 -42.2781 221 -42.1888 222 -41.7004 223 -42.6901 224 -42.8582 225 -42.1995 226 -41.9163 227 -42.1827 228 -42.1969 229 -39.1355 230 -38.5251 231 -38.7600 232 -38.6580 233 -38.8197 234 -39.1355 235 -38.9735 236 -38.5251 237 -38.7637 238 -38.7600 239 -38.6580 240 -38.8197 241 -38.8017 242 -38.9735 243 -38.7637 244 -38.8017 245 -96.5045 246 -96.2956 247 -97.0102 248 -96.6432 249 -96.7488 250 -96.5045 251 -97.3661 252 -96.2957 253 -97.2204 254 -97.0102 255 -96.6432 256 -96.7488 257 -96.2022 258 -97.3661 259 -97.2204 260 -96.2022 E-fermi : -3.3212 XC(G=0): -4.1879 alpha+bet : -3.4415 Fermi energy: -3.3212221762 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8424 2.00000 2 -31.8424 2.00000 3 -31.6960 2.00000 4 -31.6960 2.00000 5 -31.5490 2.00000 6 -31.5490 2.00000 7 -31.5292 2.00000 8 -31.5292 2.00000 9 -31.4985 2.00000 10 -31.4985 2.00000 11 -31.4859 2.00000 12 -31.4859 2.00000 13 -31.3773 2.00000 14 -31.3773 2.00000 15 -31.2458 2.00000 16 -31.2458 2.00000 17 -27.1710 2.00000 18 -27.1710 2.00000 19 -27.1505 2.00000 20 -27.1505 2.00000 21 -27.0201 2.00000 22 -27.0201 2.00000 23 -26.9719 2.00000 24 -26.9719 2.00000 25 -26.9005 2.00000 26 -26.9005 2.00000 27 -26.8174 2.00000 28 -26.8174 2.00000 29 -26.5012 2.00000 30 -26.5012 2.00000 31 -26.3571 2.00000 32 -26.3571 2.00000 33 -23.9007 2.00000 34 -23.9007 2.00000 35 -23.7674 2.00000 36 -23.7674 2.00000 37 -23.6391 2.00000 38 -23.6390 2.00000 39 -23.6337 2.00000 40 -23.6334 2.00000 41 -23.6120 2.00000 42 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-.158E-02 -.172E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.29097 15.12589 10.32511 0.021156 -0.031359 -0.041317 -0.39584 6.27059 12.67724 -0.004088 -0.003765 0.002598 2.34553 2.39294 10.32511 0.021156 -0.031359 -0.041317 1.55550 10.10915 15.98798 -0.004140 -0.001621 0.017963 5.81528 15.37159 9.78755 0.008118 0.010789 -0.016115 8.53456 7.55412 18.84144 -0.019464 0.003467 -0.011690 3.72670 12.77529 12.82347 0.001351 0.010264 0.004074 -1.45040 19.00354 12.67724 -0.004088 -0.003765 0.002598 8.14291 13.93725 18.88401 -0.018373 0.006793 -0.015246 0.50094 22.84211 15.98798 -0.004140 -0.001621 0.017963 6.86984 2.63863 9.78755 0.008118 0.010789 -0.016115 6.26580 10.20517 15.96267 -0.016038 0.006263 -0.002875 7.48000 20.28708 18.84144 -0.019464 0.003467 -0.011690 4.78126 0.04233 12.82347 0.001351 0.010264 0.004074 9.19747 1.20429 18.88401 -0.018373 0.006793 -0.015246 5.21124 22.93813 15.96267 -0.016038 0.006263 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-0.003144 0.79475 18.24616 14.05939 -0.002705 0.008578 0.001175 7.18889 0.37817 20.45843 0.006130 0.037949 0.014529 7.68320 8.40635 11.85630 0.003288 0.033473 0.012177 0.04852 16.92999 13.61852 -0.020336 -0.025079 -0.003873 7.60493 1.89578 20.92717 -0.017150 -0.014819 -0.007034 2.66521 7.77612 16.66889 -0.007675 0.003021 0.001921 4.97409 17.65693 8.81181 0.036361 -0.002671 -0.020377 2.62902 5.40855 19.72634 0.003784 -0.002607 -0.022514 1.91470 8.38362 17.93364 0.009650 0.000883 -0.044509 6.38574 17.30559 8.26492 -0.011594 0.019463 0.008117 1.43089 5.27353 20.68532 0.001994 0.001590 -0.000237 8.59157 0.55827 10.64544 -0.028713 0.014509 0.001440 7.53980 10.73165 13.40433 -0.037933 0.002762 -0.015263 -1.01671 15.16785 11.26925 -0.006303 -0.012587 -0.003433 7.03095 0.26744 10.60263 0.034452 0.007137 -0.001188 6.01772 10.89737 13.59226 0.020005 0.004094 0.000250 -0.18342 14.46120 12.45096 -0.010204 -0.004178 -0.011909 1.05860 8.51255 11.80011 0.000892 -0.012238 0.009768 6.70821 17.02370 13.83504 0.002452 0.008560 -0.002934 0.64505 1.11649 21.18005 0.010498 -0.035782 -0.007239 1.16829 8.34135 13.35490 0.012833 0.002540 0.010519 6.30704 16.94809 12.31371 0.000632 -0.000494 -0.003039 0.97635 2.52899 20.61493 0.022645 0.040386 -0.024452 2.10466 8.21574 8.95824 -0.001822 -0.001874 -0.002174 2.57840 7.18189 7.86291 0.006550 0.000457 0.002871 0.58675 24.31906 11.66322 0.002239 0.021910 -0.011749 5.77122 14.26792 13.75887 0.000561 0.002758 0.010234 0.25109 24.46955 13.18422 0.011313 0.020329 -0.016379 6.29579 12.78554 13.74248 0.018965 -0.008087 0.007021 5.08780 19.35082 18.43100 0.015921 0.008970 -0.010192 -0.02206 21.39716 20.02123 0.016874 -0.004246 -0.010960 5.01183 20.95817 18.47767 -0.006154 -0.024258 0.024640 0.37067 19.80143 19.85442 -0.003784 0.014973 0.013672 5.90608 19.86361 11.26215 -0.009747 -0.016769 -0.003144 1.84930 5.51320 14.05939 -0.002705 0.008578 0.001175 6.13433 13.11113 20.45843 0.006130 0.037949 0.014529 0.66926 14.92000 17.75365 -0.043879 -0.044354 -0.026742 6.62864 21.13931 11.85630 0.003288 0.033473 0.012177 1.10307 4.19704 13.61852 -0.020336 -0.025079 -0.003873 6.55037 14.62873 20.92717 -0.017150 -0.014819 -0.007034 -0.16247 14.31319 16.53042 0.015403 0.005285 0.044260 1.61065 20.50908 16.66889 -0.007675 0.003021 0.001921 6.02865 4.92398 8.81181 0.036361 -0.002671 -0.020377 1.57446 18.14150 19.72634 0.003784 -0.002607 -0.022514 4.30306 9.37052 17.50216 -0.005264 0.014738 0.010335 0.86014 21.11658 17.93364 0.009650 0.000883 -0.044509 7.44030 4.57263 8.26492 -0.011594 0.019463 0.008117 0.37633 18.00648 20.68532 0.001994 0.001590 -0.000237 5.14598 10.33499 18.42998 0.002050 0.007265 -0.039827 6.48524 23.46461 13.40433 -0.037933 0.002762 -0.015263 0.03785 2.43490 11.26925 -0.006303 -0.012587 -0.003433 -0.43885 11.63685 15.41189 -0.030246 -0.005202 -0.006115 4.96316 23.63032 13.59226 0.020005 0.004094 0.000250 0.87113 1.72825 12.45096 -0.010204 -0.004178 -0.011909 0.76604 12.60408 15.12476 -0.020117 0.019501 -0.014813 0.00404 21.24551 11.80011 0.000892 -0.012238 0.009768 7.76277 4.29075 13.83504 0.002452 0.008560 -0.002934 -0.40950 13.84944 21.18005 0.010498 -0.035782 -0.007239 6.63883 14.57561 16.76670 0.003543 -0.021587 -0.001840 0.11373 21.07430 13.35490 0.012833 0.002540 0.010519 7.36160 4.21513 12.31371 0.000632 -0.000494 -0.003039 -0.07821 15.26195 20.61493 0.022645 0.040386 -0.024452 6.26175 13.06235 17.01077 0.005041 -0.002036 -0.011253 1.05010 20.94870 8.95824 -0.001822 -0.001874 -0.002174 5.06257 17.59852 16.90299 -0.040959 0.013307 -0.004757 1.52384 19.91485 7.86291 0.006550 0.000457 0.002871 3.61314 18.09458 17.28366 0.015027 0.000133 -0.029223 6.82577 1.53496 13.75887 0.000561 0.002758 0.010234 7.35035 0.05258 13.74248 0.018965 -0.008087 0.007021 6.14236 6.61787 18.43100 0.015921 0.008970 -0.010192 1.03250 8.66420 20.02123 0.016874 -0.004246 -0.010960 6.06638 8.22522 18.47767 -0.006154 -0.024258 0.024640 1.42523 7.06847 19.85442 -0.003784 0.014973 0.013672 1.72382 2.18705 17.75365 -0.043879 -0.044354 -0.026742 0.89209 1.58023 16.53042 0.015403 0.005285 0.044260 3.24850 22.10347 17.50216 -0.005264 0.014738 0.010335 4.09142 23.06795 18.42998 0.002050 0.007265 -0.039827 -1.49341 24.36981 15.41189 -0.030246 -0.005202 -0.006115 -0.28852 25.33704 15.12476 -0.020117 0.019501 -0.014813 7.69339 1.84266 16.76670 0.003543 -0.021587 -0.001840 7.31630 0.32940 17.01077 0.005041 -0.002036 -0.011253 6.11713 4.86556 16.90299 -0.040959 0.013307 -0.004757 4.66770 5.36163 17.28366 0.015027 0.000133 -0.029223 8.83092 7.92628 9.20532 0.003562 0.008763 -0.006850 4.72893 9.94282 10.29938 0.005029 -0.001852 0.002594 5.82081 6.65190 14.13632 -0.001485 0.003888 -0.005256 1.88340 19.03377 11.15671 0.003101 0.004066 -0.004755 5.85449 2.63593 18.82946 0.002823 -0.007312 -0.004106 7.77636 20.65924 9.20532 0.003562 0.008763 -0.006850 -0.78155 17.41493 16.68512 0.011293 -0.000816 -0.005659 3.67437 22.67577 10.29938 0.005029 -0.001852 0.002594 2.80416 15.70369 15.35936 0.003855 -0.000518 0.004645 4.76625 19.38485 14.13632 -0.001485 0.003888 -0.005256 2.93795 6.30081 11.15671 0.003101 0.004066 -0.004755 4.79993 15.36889 18.82946 0.002823 -0.007312 -0.004106 1.91042 12.66564 19.00336 0.001246 -0.004837 0.010968 0.27301 4.68197 16.68512 0.011293 -0.000816 -0.005659 3.85872 2.97074 15.35936 0.003855 -0.000518 0.004645 0.85586 25.39859 19.00336 0.001246 -0.004837 0.010968 1.62436 9.72852 10.34127 0.004773 0.008722 -0.000048 7.71147 10.31867 11.24132 0.004645 -0.020984 -0.003192 3.03616 6.03626 15.67933 0.016174 -0.005642 -0.010861 4.65669 19.67548 9.63505 0.002320 0.003721 0.013382 2.90125 3.56962 18.40067 0.008377 0.015485 -0.006956 0.56980 22.46148 10.34127 0.004773 0.008722 -0.000048 5.96531 16.20762 15.57264 -0.004621 -0.003635 0.002154 6.65691 23.05163 11.24132 0.004645 -0.020984 -0.003192 -0.16105 14.96183 14.53981 0.001683 0.000674 -0.022497 1.98160 18.76921 15.67933 0.016174 -0.005642 -0.010861 5.71125 6.94253 9.63505 0.002320 0.003721 0.013382 1.84670 16.30257 18.40067 0.008377 0.015485 -0.006956 4.73239 11.85254 19.83553 -0.002205 -0.007073 0.025157 7.01986 3.47466 15.57264 -0.004621 -0.003635 0.002154 0.89351 2.22888 14.53981 0.001683 0.000674 -0.022497 3.67783 24.58550 19.83553 -0.002205 -0.007073 0.025157 ----------------------------------------------------------------------------------- total drift: -0.041379 -0.015162 0.009295 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4148469004 eV energy without entropy= -1372.4148469004 energy(sigma->0) = -1372.41484690 d Force = 0.8431161E-03[ 0.240E-03, 0.145E-02] d Energy = 0.8278878E-03 0.152E-04 d Force = 0.1020517E+02[ 0.102E+02, 0.102E+02] d Ewald = 0.1020518E+02-0.280E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2395317E-02 (-0.3400458E-01) number of electron 1120.0000010 magnetization augmentation part 70.0683439 magnetization free energy = -0.135168256183E+04 energy without entropy= -0.135168256183E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7413654E-03 (-0.8411105E-03) number of electron 1120.0000010 magnetization augmentation part 70.0684863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9660 0.9660 free energy = -0.135168330320E+04 energy without entropy= -0.135168330320E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4824401E-04 (-0.1897369E-04) number of electron 1120.0000010 magnetization augmentation part 70.0683279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 1.1005 1.5543 free energy = -0.135168325495E+04 energy without entropy= -0.135168325495E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1224327E-04 (-0.1106257E-04) number of electron 1120.0000010 magnetization augmentation part 70.0682945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2950 1.8878 0.9986 0.9986 free energy = -0.135168324271E+04 energy without entropy= -0.135168324271E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.2032175E-06 (-0.1637141E-05) number of electron 1120.0000010 magnetization augmentation part 70.0682945 magnetization free energy = -0.135168324291E+04 energy without entropy= -0.135168324291E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3273 2 -42.6879 3 -43.3273 4 -42.7314 5 -42.8489 6 -42.8420 7 -42.6715 8 -42.6879 9 -42.5769 10 -42.7314 11 -42.8489 12 -42.9107 13 -42.8420 14 -42.6715 15 -42.5769 16 -42.9107 17 -98.0268 18 -98.7400 19 -98.6849 20 -98.1574 21 -98.0268 22 -98.4803 23 -98.7503 24 -98.7400 25 -98.6849 26 -98.1574 27 -98.6126 28 -98.4803 29 -98.7503 30 -98.4809 31 -98.6126 32 -98.4809 33 -77.6334 34 -77.8491 35 -77.8445 36 -77.1778 37 -78.7923 38 -77.6334 39 -78.0562 40 -78.4255 41 -78.2576 42 -78.4137 43 -77.6896 44 -78.2473 45 -78.3274 46 -77.4824 47 -78.3355 48 -77.9932 49 -77.9836 50 -77.8491 51 -78.2145 52 -78.3200 53 -77.8445 54 -78.1316 55 -78.5102 56 -78.2776 57 -78.2752 58 -77.8245 59 -77.1778 60 -77.7958 61 -78.0713 62 -78.5167 63 -78.5713 64 -78.8256 65 -78.6472 66 -78.8045 67 -78.3924 68 -78.2051 69 -78.7923 70 -78.7487 71 -79.1461 72 -78.5338 73 -78.6658 74 -78.9056 75 -78.1779 76 -78.0562 77 -78.4255 78 -78.0727 79 -78.2576 80 -78.4137 81 -77.6896 82 -78.2536 83 -78.2473 84 -78.3274 85 -77.4824 86 -78.1235 87 -78.3355 88 -77.9932 89 -77.9836 90 -78.1231 91 -78.2145 92 -78.3200 93 -78.0952 94 -78.1316 95 -78.5102 96 -78.1865 97 -78.2776 98 -78.2752 99 -77.8245 100 -78.1162 101 -77.7958 102 -78.0713 103 -77.8259 104 -78.5167 105 -78.8069 106 -78.1250 107 -78.8900 108 -78.5713 109 -78.8256 110 -78.6472 111 -78.7318 112 -78.8045 113 -78.3924 114 -78.2051 115 -78.8234 116 -78.7487 117 -79.1461 118 -79.2234 119 -78.5338 120 -78.6658 121 -78.9056 122 -78.6529 123 -78.1779 124 -78.5783 125 -78.0727 126 -78.2536 127 -78.1235 128 -78.1231 129 -78.0952 130 -78.1865 131 -78.1162 132 -77.8259 133 -78.8069 134 -78.1250 135 -78.8900 136 -78.7318 137 -78.8234 138 -79.2234 139 -78.6529 140 -78.5783 141 -42.5514 142 -42.0835 143 -41.8406 144 -42.1691 145 -41.8440 146 -42.1107 147 -41.4805 148 -41.5871 149 -42.3402 150 -42.4273 151 -41.9263 152 -41.8303 153 -41.8232 154 -42.1809 155 -41.7427 156 -41.2807 157 -42.5514 158 -42.0425 159 -42.3615 160 -42.0835 161 -42.0279 162 -42.3998 163 -41.5401 164 -42.1241 165 -42.8638 166 -42.1110 167 -42.0751 168 -41.8515 169 -41.6498 170 -42.3018 171 -41.8406 172 -42.6115 173 -42.1691 174 -42.2279 175 -41.3518 176 -43.0526 177 -41.5462 178 -40.8976 179 -41.8440 180 -42.1107 181 -41.4805 182 -41.8199 183 -41.5871 184 -42.3402 185 -42.4273 186 -42.2858 187 -41.9263 188 -41.8303 189 -41.8232 190 -42.1897 191 -42.1809 192 -41.7427 193 -41.2807 194 -41.7047 195 -42.0425 196 -42.3615 197 -42.6897 198 -42.0279 199 -42.3998 200 -42.8560 201 -41.5401 202 -42.1241 203 -42.8638 204 -42.2047 205 -42.1110 206 -42.0751 207 -41.8515 208 -41.9160 209 -41.6498 210 -42.1846 211 -42.3018 212 -42.1947 213 -42.6115 214 -42.2279 215 -41.3518 216 -43.0526 217 -41.5462 218 -40.8976 219 -41.8199 220 -42.2858 221 -42.1897 222 -41.7047 223 -42.6897 224 -42.8560 225 -42.2047 226 -41.9160 227 -42.1846 228 -42.1947 229 -39.1365 230 -38.5262 231 -38.7585 232 -38.6587 233 -38.8199 234 -39.1365 235 -38.9736 236 -38.5262 237 -38.7638 238 -38.7585 239 -38.6587 240 -38.8199 241 -38.8007 242 -38.9736 243 -38.7638 244 -38.8007 245 -96.5046 246 -96.2984 247 -97.0097 248 -96.6438 249 -96.7462 250 -96.5046 251 -97.3651 252 -96.2984 253 -97.2214 254 -97.0097 255 -96.6438 256 -96.7462 257 -96.1990 258 -97.3651 259 -97.2214 260 -96.1990 E-fermi : -3.3219 XC(G=0): -4.1895 alpha+bet : -3.4415 Fermi energy: -3.3219246777 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8434 2.00000 2 -31.8434 2.00000 3 -31.6960 2.00000 4 -31.6960 2.00000 5 -31.5491 2.00000 6 -31.5491 2.00000 7 -31.5282 2.00000 8 -31.5282 2.00000 9 -31.4985 2.00000 10 -31.4985 2.00000 11 -31.4844 2.00000 12 -31.4844 2.00000 13 -31.3781 2.00000 14 -31.3781 2.00000 15 -31.2469 2.00000 16 -31.2469 2.00000 17 -27.1710 2.00000 18 -27.1710 2.00000 19 -27.1505 2.00000 20 -27.1505 2.00000 21 -27.0209 2.00000 22 -27.0209 2.00000 23 -26.9711 2.00000 24 -26.9711 2.00000 25 -26.9012 2.00000 26 -26.9012 2.00000 27 -26.8169 2.00000 28 -26.8169 2.00000 29 -26.5000 2.00000 30 -26.5000 2.00000 31 -26.3601 2.00000 32 -26.3601 2.00000 33 -23.8996 2.00000 34 -23.8996 2.00000 35 -23.7700 2.00000 36 -23.7700 2.00000 37 -23.6394 2.00000 38 -23.6393 2.00000 39 -23.6320 2.00000 40 -23.6317 2.00000 41 -23.6108 2.00000 42 -23.6101 2.00000 43 -23.4945 2.00000 44 -23.4943 2.00000 45 -23.4549 2.00000 46 -23.4543 2.00000 47 -23.4189 2.00000 48 -23.4184 2.00000 49 -23.4062 2.00000 50 -23.4049 2.00000 51 -23.3744 2.00000 52 -23.3743 2.00000 53 -23.3175 2.00000 54 -23.3166 2.00000 55 -23.3002 2.00000 56 -23.2999 2.00000 57 -23.2827 2.00000 58 -23.2821 2.00000 59 -23.2550 2.00000 60 -23.2544 2.00000 61 -23.1942 2.00000 62 -23.1937 2.00000 63 -23.1822 2.00000 64 -23.1820 2.00000 65 -23.1603 2.00000 66 -23.1603 2.00000 67 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17.30598 8.26504 -0.020986 0.010442 0.010025 1.43123 5.27403 20.68500 -0.001480 -0.002378 0.003587 8.59157 0.55951 10.64578 -0.011192 0.008557 0.008998 7.53901 10.73104 13.40408 -0.036194 0.002220 -0.012235 -1.01662 15.16825 11.26914 -0.007414 -0.009322 -0.002956 7.03190 0.26744 10.60221 0.019308 -0.002903 0.005169 6.01758 10.89746 13.59274 0.016191 0.003170 0.001213 -0.18344 14.46170 12.45091 -0.008593 -0.003940 -0.000870 1.05831 8.51242 11.80044 0.002372 -0.005746 0.002660 6.70817 17.02394 13.83511 0.000284 0.004826 0.003179 0.64516 1.11642 21.18000 0.003379 -0.037928 0.005388 1.16919 8.34097 13.35519 0.007774 -0.005077 -0.005084 6.30696 16.94806 12.31383 -0.000500 -0.001314 -0.003026 0.97652 2.52962 20.61488 0.019942 0.033489 -0.020561 2.10469 8.21560 8.95842 -0.001690 -0.000524 -0.001935 2.57884 7.18199 7.86312 0.006717 0.000386 0.002292 0.58695 24.31930 11.66269 0.000567 0.016840 -0.013876 5.77134 14.26774 13.75938 -0.000053 0.002658 0.009582 0.25096 24.46978 13.18372 0.004742 0.011984 -0.008183 6.29611 12.78538 13.74218 0.012016 -0.001727 0.002799 5.08861 19.34963 18.43218 0.012061 0.006201 -0.011976 -0.02187 21.39738 20.02118 0.017962 0.010386 -0.002799 5.01152 20.95655 18.47806 -0.009597 -0.017778 0.024165 0.37102 19.80205 19.85455 -0.010507 0.022035 0.007564 5.90605 19.86328 11.26212 -0.010859 -0.016890 -0.004677 1.84889 5.51326 14.05942 0.003462 0.008582 0.007848 6.13445 13.11115 20.45778 -0.006220 0.025730 0.013730 0.66881 14.92022 17.75370 -0.019733 -0.016335 -0.018741 6.62867 21.13937 11.85660 0.001333 0.014287 0.012610 1.10225 4.19665 13.61917 -0.016511 -0.015635 -0.005277 6.55026 14.62836 20.92664 -0.015032 -0.020359 -0.008635 -0.16209 14.31321 16.53108 0.013697 0.008389 0.029574 1.61126 20.50979 16.66810 -0.008314 0.004947 0.004553 6.02919 4.92403 8.81154 0.024097 0.007142 -0.013699 1.57475 18.14168 19.72591 -0.004974 0.006948 -0.009568 4.30282 9.37164 17.50227 -0.007612 0.010356 0.010434 0.86041 21.11658 17.93267 -0.002881 -0.004985 -0.024865 7.44046 4.57302 8.26504 -0.020986 0.010442 0.010025 0.37667 18.00698 20.68500 -0.001480 -0.002378 0.003587 5.14637 10.33453 18.43005 0.002282 0.016960 -0.027839 6.48445 23.46399 13.40408 -0.036194 0.002220 -0.012235 0.03794 2.43529 11.26914 -0.007414 -0.009322 -0.002956 -0.43994 11.63673 15.41069 -0.026639 -0.006681 -0.007180 4.96302 23.63041 13.59274 0.016191 0.003170 0.001213 0.87112 1.72875 12.45091 -0.008593 -0.003940 -0.000870 0.76434 12.60457 15.12354 -0.021244 0.012584 -0.015356 0.00375 21.24538 11.80044 0.002372 -0.005746 0.002660 7.76273 4.29098 13.83511 0.000284 0.004826 0.003179 -0.40940 13.84937 21.18000 0.003379 -0.037928 0.005388 6.63897 14.57506 16.76611 0.001828 -0.009704 -0.010531 0.11463 21.07393 13.35519 0.007774 -0.005077 -0.005084 7.36152 4.21511 12.31383 -0.000500 -0.001314 -0.003026 -0.07804 15.26257 20.61488 0.019942 0.033489 -0.020561 6.26210 13.06211 17.01074 0.006049 -0.000532 -0.010133 1.05014 20.94856 8.95842 -0.001690 -0.000524 -0.001935 5.06206 17.59953 16.90252 -0.034445 0.009575 -0.007967 1.52428 19.91494 7.86312 0.006717 0.000386 0.002292 3.61305 18.09541 17.28307 0.018929 0.000375 -0.024270 6.82590 1.53479 13.75938 -0.000053 0.002658 0.009582 7.35067 0.05243 13.74218 0.012016 -0.001727 0.002799 6.14317 6.61667 18.43218 0.012061 0.006201 -0.011976 1.03269 8.66442 20.02118 0.017962 0.010386 -0.002799 6.06607 8.22359 18.47806 -0.009597 -0.017778 0.024165 1.42558 7.06910 19.85455 -0.010507 0.022035 0.007564 1.72337 2.18726 17.75370 -0.019733 -0.016335 -0.018741 0.89247 1.58026 16.53108 0.013697 0.008389 0.029574 3.24826 22.10459 17.50227 -0.007612 0.010356 0.010434 4.09181 23.06748 18.43005 0.002282 0.016960 -0.027839 -1.49450 24.36968 15.41069 -0.026639 -0.006681 -0.007180 -0.29022 25.33752 15.12354 -0.021244 0.012584 -0.015356 7.69353 1.84211 16.76611 0.001828 -0.009704 -0.010531 7.31666 0.32916 17.01074 0.006049 -0.000532 -0.010133 6.11662 4.86658 16.90252 -0.034445 0.009575 -0.007967 4.66761 5.36245 17.28307 0.018929 0.000375 -0.024270 8.83090 7.92651 9.20528 0.004155 0.007930 -0.006523 4.72915 9.94278 10.29943 0.004387 -0.001254 0.002782 5.82051 6.65223 14.13571 -0.000721 0.003613 -0.005096 1.88323 19.03383 11.15664 0.003825 0.003920 -0.004180 5.85470 2.63660 18.82858 0.001688 -0.008257 -0.003524 7.77634 20.65947 9.20528 0.004155 0.007930 -0.006523 -0.78152 17.41523 16.68525 0.011625 -0.000543 -0.006271 3.67459 22.67573 10.29943 0.004387 -0.001254 0.002782 2.80422 15.70312 15.35922 0.003615 0.001174 0.004122 4.76595 19.38518 14.13571 -0.000721 0.003613 -0.005096 2.93779 6.30087 11.15664 0.003825 0.003920 -0.004180 4.80014 15.36956 18.82858 0.001688 -0.008257 -0.003524 1.91017 12.66508 19.00329 0.001674 -0.004266 0.012456 0.27304 4.68228 16.68525 0.011625 -0.000543 -0.006271 3.85878 2.97017 15.35922 0.003615 0.001174 0.004122 0.85561 25.39803 19.00329 0.001674 -0.004266 0.012456 1.62442 9.72861 10.34143 0.005022 0.008209 -0.000833 7.71184 10.31789 11.24184 0.003558 -0.020371 -0.001971 3.03636 6.03634 15.67851 0.016435 -0.004723 -0.009559 4.65678 19.67568 9.63509 0.001869 0.003724 0.012047 2.90148 3.57076 18.40007 0.008964 0.016755 -0.005225 0.56986 22.46157 10.34143 0.005022 0.008209 -0.000833 5.96514 16.20787 15.57286 -0.004355 -0.004057 0.001463 6.65728 23.05084 11.24184 0.003558 -0.020371 -0.001971 -0.16122 14.96121 14.53969 0.001464 0.001279 -0.021555 1.98180 18.76930 15.67851 0.016435 -0.004723 -0.009559 5.71134 6.94272 9.63509 0.001869 0.003724 0.012047 1.84692 16.30371 18.40007 0.008964 0.016755 -0.005225 4.73224 11.85217 19.83619 -0.004157 -0.008016 0.023559 7.01970 3.47492 15.57286 -0.004355 -0.004057 0.001463 0.89334 2.22826 14.53969 0.001464 0.001279 -0.021555 3.67768 24.58512 19.83619 -0.004157 -0.008016 0.023559 ----------------------------------------------------------------------------------- total drift: -0.040386 -0.011820 0.017074 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4172641782 eV energy without entropy= -1372.4172641782 energy(sigma->0) = -1372.41726418 d Force = 0.2423677E-02[ 0.194E-02, 0.291E-02] d Energy = 0.2417278E-02 0.640E-05 d Force = 0.7217818E+01[ 0.722E+01, 0.722E+01] d Ewald = 0.7217816E+01 0.161E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002417 1 .order -0.002424 -0.002907 -0.001940 (g-gl).g = 0.705E-02 g.g = 0.964E-02 gl.gl = 0.156E-01 g(Force) = 0.964E-02 g(Stress)= 0.000E+00 ortho = 0.121E-02 gamma = 0.45310 trial = 0.28543 opt step = 0.85807 (harmonic = 0.85807) maximal distance =0.00393387 next E = -1372.419217 (d E = -0.00437) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5777752E-03 (-0.1369217E+00) number of electron 1120.0000006 magnetization augmentation part 70.0711838 magnetization free energy = -0.135168382048E+04 energy without entropy= -0.135168382048E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2958438E-02 (-0.3363163E-02) number of electron 1120.0000006 magnetization augmentation part 70.0713906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 0.9647 free energy = -0.135168677892E+04 energy without entropy= -0.135168677892E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2040331E-03 (-0.7743471E-04) number of electron 1120.0000006 magnetization augmentation part 70.0710119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 1.1000 1.5592 free energy = -0.135168657489E+04 energy without entropy= -0.135168657489E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.6589330E-04 (-0.4554280E-04) number of electron 1120.0000006 magnetization augmentation part 70.0709337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2932 1.9016 0.9890 0.9890 free energy = -0.135168650900E+04 energy without entropy= -0.135168650900E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2662026E-05 (-0.8142815E-05) number of electron 1120.0000006 magnetization augmentation part 70.0709337 magnetization free energy = -0.135168650633E+04 energy without entropy= -0.135168650633E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3316 2 -42.6876 3 -43.3316 4 -42.7359 5 -42.8536 6 -42.8375 7 -42.6736 8 -42.6876 9 -42.5779 10 -42.7359 11 -42.8536 12 -42.9084 13 -42.8375 14 -42.6736 15 -42.5779 16 -42.9084 17 -98.0303 18 -98.7397 19 -98.6876 20 -98.1568 21 -98.0303 22 -98.4808 23 -98.7509 24 -98.7397 25 -98.6876 26 -98.1568 27 -98.6120 28 -98.4808 29 -98.7509 30 -98.4822 31 -98.6120 32 -98.4822 33 -77.6427 34 -77.8420 35 -77.8557 36 -77.1790 37 -78.7994 38 -77.6427 39 -78.0556 40 -78.4314 41 -78.2685 42 -78.4166 43 -77.6809 44 -78.2450 45 -78.3350 46 -77.4883 47 -78.3297 48 -77.9922 49 -77.9751 50 -77.8420 51 -78.2204 52 -78.3252 53 -77.8557 54 -78.1314 55 -78.5095 56 -78.2740 57 -78.2767 58 -77.8320 59 -77.1790 60 -77.7914 61 -78.0626 62 -78.5192 63 -78.5672 64 -78.8246 65 -78.6482 66 -78.8081 67 -78.3986 68 -78.1991 69 -78.7994 70 -78.7507 71 -79.1492 72 -78.5366 73 -78.6654 74 -78.8995 75 -78.1793 76 -78.0556 77 -78.4314 78 -78.0819 79 -78.2685 80 -78.4166 81 -77.6809 82 -78.2513 83 -78.2450 84 -78.3350 85 -77.4883 86 -78.1226 87 -78.3297 88 -77.9922 89 -77.9751 90 -78.1281 91 -78.2204 92 -78.3252 93 -78.0992 94 -78.1314 95 -78.5095 96 -78.1820 97 -78.2740 98 -78.2767 99 -77.8320 100 -78.1119 101 -77.7914 102 -78.0626 103 -77.8233 104 -78.5192 105 -78.8097 106 -78.1263 107 -78.8840 108 -78.5672 109 -78.8246 110 -78.6482 111 -78.7410 112 -78.8081 113 -78.3986 114 -78.1991 115 -78.8245 116 -78.7507 117 -79.1492 118 -79.2241 119 -78.5366 120 -78.6654 121 -78.8995 122 -78.6565 123 -78.1793 124 -78.5775 125 -78.0819 126 -78.2513 127 -78.1226 128 -78.1281 129 -78.0992 130 -78.1820 131 -78.1119 132 -77.8233 133 -78.8097 134 -78.1263 135 -78.8840 136 -78.7410 137 -78.8245 138 -79.2241 139 -78.6565 140 -78.5775 141 -42.5687 142 -42.0983 143 -41.8456 144 -42.1784 145 -41.8432 146 -42.1146 147 -41.4892 148 -41.5722 149 -42.3348 150 -42.4266 151 -41.9272 152 -41.8433 153 -41.8064 154 -42.1954 155 -41.7392 156 -41.2779 157 -42.5687 158 -42.0418 159 -42.3659 160 -42.0983 161 -42.0337 162 -42.4084 163 -41.5490 164 -42.1276 165 -42.8675 166 -42.1043 167 -42.0759 168 -41.8408 169 -41.6518 170 -42.3035 171 -41.8456 172 -42.6128 173 -42.1784 174 -42.2264 175 -41.3547 176 -43.0550 177 -41.5524 178 -40.8851 179 -41.8432 180 -42.1146 181 -41.4892 182 -41.8502 183 -41.5722 184 -42.3348 185 -42.4266 186 -42.3016 187 -41.9272 188 -41.8433 189 -41.8064 190 -42.1920 191 -42.1954 192 -41.7392 193 -41.2779 194 -41.7139 195 -42.0418 196 -42.3659 197 -42.6893 198 -42.0337 199 -42.4084 200 -42.8520 201 -41.5490 202 -42.1276 203 -42.8675 204 -42.2151 205 -42.1043 206 -42.0759 207 -41.8408 208 -41.9157 209 -41.6518 210 -42.1875 211 -42.3035 212 -42.1893 213 -42.6128 214 -42.2264 215 -41.3547 216 -43.0550 217 -41.5524 218 -40.8851 219 -41.8502 220 -42.3016 221 -42.1920 222 -41.7139 223 -42.6893 224 -42.8520 225 -42.2151 226 -41.9157 227 -42.1875 228 -42.1893 229 -39.1379 230 -38.5273 231 -38.7543 232 -38.6593 233 -38.8200 234 -39.1379 235 -38.9726 236 -38.5273 237 -38.7634 238 -38.7543 239 -38.6593 240 -38.8200 241 -38.7993 242 -38.9726 243 -38.7634 244 -38.7993 245 -96.5045 246 -96.3038 247 -97.0081 248 -96.6445 249 -96.7404 250 -96.5045 251 -97.3626 252 -96.3038 253 -97.2235 254 -97.0081 255 -96.6445 256 -96.7404 257 -96.1933 258 -97.3626 259 -97.2235 260 -96.1933 E-fermi : -3.3221 XC(G=0): -4.1917 alpha+bet : -3.4415 Fermi energy: -3.3221395847 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8448 2.00000 2 -31.8448 2.00000 3 -31.6950 2.00000 4 -31.6950 2.00000 5 -31.5490 2.00000 6 -31.5490 2.00000 7 -31.5269 2.00000 8 -31.5269 2.00000 9 -31.4980 2.00000 10 -31.4980 2.00000 11 -31.4805 2.00000 12 -31.4805 2.00000 13 -31.3786 2.00000 14 -31.3786 2.00000 15 -31.2479 2.00000 16 -31.2479 2.00000 17 -27.1707 2.00000 18 -27.1707 2.00000 19 -27.1503 2.00000 20 -27.1503 2.00000 21 -27.0226 2.00000 22 -27.0226 2.00000 23 -26.9705 2.00000 24 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0.024084 -0.003467 0.024170 7.53742 10.72981 13.40357 -0.032950 0.001317 -0.006244 -1.01645 15.16904 11.26891 -0.009419 -0.002832 -0.001982 7.03381 0.26744 10.60138 -0.011040 -0.023288 0.017997 6.01730 10.89765 13.59371 0.008560 0.001227 0.003155 -0.18348 14.46270 12.45082 -0.005253 -0.003542 0.021480 1.05773 8.51217 11.80109 0.005088 0.007072 -0.011278 6.70810 17.02441 13.83525 -0.004037 -0.002447 0.015405 0.64538 1.11628 21.17990 -0.011046 -0.042460 0.031173 1.17099 8.34023 13.35577 -0.002171 -0.020635 -0.036793 6.30681 16.94801 12.31408 -0.002607 -0.002669 -0.002815 0.97688 2.53088 20.61478 0.014268 0.021102 -0.012693 2.10477 8.21532 8.95877 -0.001406 0.002197 -0.001329 2.57972 7.18217 7.86354 0.007239 0.000313 0.001283 0.58735 24.31979 11.66163 -0.002830 0.006502 -0.018357 5.77159 14.26739 13.76039 -0.001012 0.002648 0.008438 0.25069 24.47026 13.18272 -0.008381 -0.005043 0.008525 6.29675 12.78507 13.74158 -0.001943 0.011040 -0.005746 5.09025 19.34723 18.43455 0.004097 0.000164 -0.015993 -0.02148 21.39781 20.02107 0.020414 0.040064 0.013873 5.01089 20.95329 18.47883 -0.016722 -0.004790 0.022886 0.37172 19.80330 19.85479 -0.023969 0.035850 -0.004500 5.90598 19.86263 11.26208 -0.013298 -0.017170 -0.007819 1.84805 5.51337 14.05949 0.015699 0.008848 0.021156 6.13468 13.11121 20.45645 -0.030975 0.001442 0.012178 0.66791 14.92065 17.75380 0.029492 0.040706 -0.002309 6.62873 21.13949 11.85721 -0.002537 -0.023996 0.013416 1.10058 4.19588 13.62046 -0.008867 0.003558 -0.008037 6.55002 14.62763 20.92560 -0.010869 -0.031332 -0.011670 -0.16132 14.31326 16.53240 0.010484 0.014522 -0.000008 1.61249 20.51122 16.66650 -0.009372 0.008170 0.009455 6.03029 4.92414 8.81099 -0.000232 0.026940 -0.000259 1.57533 18.14203 19.72505 -0.022171 0.025707 0.015618 4.30233 9.37389 17.50250 -0.012092 0.001420 0.010735 0.86095 21.11658 17.93073 -0.028391 -0.017099 0.015070 7.44078 4.57382 8.26528 -0.040064 -0.007798 0.013977 0.37736 18.00800 20.68437 -0.008760 -0.010717 0.011300 5.14716 10.33360 18.43019 0.002929 0.036517 -0.003857 6.48286 23.46276 13.40357 -0.032950 0.001317 -0.006244 0.03811 2.43609 11.26891 -0.009419 -0.002832 -0.001982 -0.44212 11.63648 15.40828 -0.018913 -0.009626 -0.009558 4.96274 23.63060 13.59371 0.008560 0.001227 0.003155 0.87108 1.72975 12.45082 -0.005253 -0.003542 0.021480 0.76092 12.60553 15.12107 -0.023487 -0.001549 -0.016673 0.00317 21.24512 11.80109 0.005088 0.007072 -0.011278 7.76266 4.29145 13.83525 -0.004037 -0.002447 0.015405 -0.40918 13.84924 21.17990 -0.011046 -0.042460 0.031173 6.63926 14.57395 16.76492 -0.001580 0.014655 -0.028370 0.11644 21.07318 13.35577 -0.002171 -0.020635 -0.036793 7.36137 4.21506 12.31408 -0.002607 -0.002669 -0.002815 -0.07768 15.26383 20.61478 0.014268 0.021102 -0.012693 6.26282 13.06162 17.01070 0.008326 0.002747 -0.007640 1.05021 20.94828 8.95877 -0.001406 0.002197 -0.001329 5.06102 17.60158 16.90157 -0.021667 0.002407 -0.013735 1.52516 19.91513 7.86354 0.007239 0.000313 0.001283 3.61288 18.09706 17.28187 0.026927 0.000841 -0.014225 6.82614 1.53444 13.76039 -0.001012 0.002648 0.008438 7.35131 0.05212 13.74158 -0.001943 0.011040 -0.005746 6.14481 6.61427 18.43455 0.004097 0.000164 -0.015993 1.03308 8.66486 20.02107 0.020414 0.040064 0.013873 6.06545 8.22033 18.47883 -0.016722 -0.004790 0.022886 1.42628 7.07035 19.85479 -0.023969 0.035850 -0.004500 1.72247 2.18769 17.75380 0.029492 0.040706 -0.002309 0.89324 1.58031 16.53240 0.010484 0.014522 -0.000008 3.24777 22.10684 17.50250 -0.012092 0.001420 0.010735 4.09260 23.06655 18.43019 0.002929 0.036517 -0.003857 -1.49668 24.36943 15.40828 -0.018913 -0.009626 -0.009558 -0.29363 25.33849 15.12107 -0.023487 -0.001549 -0.016673 7.69382 1.84100 16.76492 -0.001580 0.014655 -0.028370 7.31737 0.32867 17.01070 0.008326 0.002747 -0.007640 6.11558 4.86863 16.90157 -0.021667 0.002407 -0.013735 4.66744 5.36410 17.28187 0.026927 0.000841 -0.014225 8.83087 7.92697 9.20521 0.004617 0.005912 -0.005439 4.72958 9.94270 10.29951 0.003398 -0.000192 0.003305 5.81990 6.65289 14.13449 0.001170 0.001466 -0.004292 1.88290 19.03395 11.15649 0.005357 0.003321 -0.002399 5.85512 2.63795 18.82682 0.001534 -0.009953 -0.002218 7.77631 20.65993 9.20521 0.004617 0.005912 -0.005439 -0.78146 17.41584 16.68550 0.011565 0.000883 -0.006598 3.67502 22.67565 10.29951 0.003398 -0.000192 0.003305 2.80435 15.70198 15.35894 0.003338 0.004834 0.003847 4.76534 19.38584 14.13449 0.001170 0.001466 -0.004292 2.93746 6.30100 11.15649 0.005357 0.003321 -0.002399 4.80056 15.37091 18.82682 0.001534 -0.009953 -0.002218 1.90967 12.66395 19.00313 0.002017 -0.002731 0.016142 0.27310 4.68288 16.68550 0.011565 0.000883 -0.006598 3.85891 2.96902 15.35894 0.003338 0.004834 0.003847 0.85511 25.39690 19.00313 0.002017 -0.002731 0.016142 1.62454 9.72880 10.34175 0.005403 0.007289 -0.003685 7.71258 10.31631 11.24289 0.002313 -0.018274 -0.000627 3.03677 6.03651 15.67688 0.017125 -0.000711 -0.006743 4.65698 19.67607 9.63516 0.001115 0.003080 0.009358 2.90192 3.57304 18.39886 0.009181 0.017405 -0.001733 0.56998 22.46175 10.34175 0.005403 0.007289 -0.003685 5.96482 16.20838 15.57330 -0.004250 -0.005414 -0.000551 6.65802 23.04926 11.24289 0.002313 -0.018274 -0.000627 -0.16157 14.95998 14.53944 0.000546 0.002421 -0.018306 1.98221 18.76947 15.67688 0.017125 -0.000711 -0.006743 5.71154 6.94311 9.63516 0.001115 0.003080 0.009358 1.84736 16.30599 18.39886 0.009181 0.017405 -0.001733 4.73195 11.85141 19.83751 -0.006405 -0.008631 0.021235 7.01938 3.47543 15.57330 -0.004250 -0.005414 -0.000551 0.89298 2.22702 14.53944 0.000546 0.002421 -0.018306 3.67739 24.58437 19.83751 -0.006405 -0.008631 0.021235 ----------------------------------------------------------------------------------- total drift: -0.042092 -0.011151 0.038214 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4191929448 eV energy without entropy= -1372.4191929448 energy(sigma->0) = -1372.41919294 d Force = 0.1976401E-02[ 0.604E-04, 0.389E-02] d Energy = 0.1928767E-02 0.476E-04 d Force = 0.1449281E+02[ 0.145E+02, 0.145E+02] d Ewald = 0.1449281E+02 0.385E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1909748E-02 (-0.2345293E-01) number of electron 1120.0000004 magnetization augmentation part 70.0721419 magnetization free energy = -0.135168841874E+04 energy without entropy= -0.135168841874E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5095532E-03 (-0.5731464E-03) number of electron 1120.0000004 magnetization augmentation part 70.0717330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 0.9524 free energy = -0.135168892830E+04 energy without entropy= -0.135168892830E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3108942E-04 (-0.1177380E-04) number of electron 1120.0000004 magnetization augmentation part 70.0719711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4279 1.0517 1.8040 free energy = -0.135168889721E+04 energy without entropy= -0.135168889721E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.4912989E-05 (-0.9683517E-05) number of electron 1120.0000004 magnetization augmentation part 70.0719711 magnetization free energy = -0.135168889229E+04 energy without entropy= -0.135168889229E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3301 2 -42.6878 3 -43.3301 4 -42.7357 5 -42.8544 6 -42.8378 7 -42.6748 8 -42.6878 9 -42.5780 10 -42.7357 11 -42.8544 12 -42.9092 13 -42.8378 14 -42.6748 15 -42.5780 16 -42.9092 17 -98.0313 18 -98.7399 19 -98.6870 20 -98.1547 21 -98.0313 22 -98.4797 23 -98.7514 24 -98.7399 25 -98.6870 26 -98.1547 27 -98.6120 28 -98.4797 29 -98.7514 30 -98.4829 31 -98.6120 32 -98.4829 33 -77.6426 34 -77.8449 35 -77.8583 36 -77.1781 37 -78.8016 38 -77.6426 39 -78.0561 40 -78.4285 41 -78.2654 42 -78.4179 43 -77.6812 44 -78.2454 45 -78.3320 46 -77.4845 47 -78.3331 48 -77.9927 49 -77.9761 50 -77.8449 51 -78.2195 52 -78.3263 53 -77.8583 54 -78.1291 55 -78.5084 56 -78.2744 57 -78.2772 58 -77.8299 59 -77.1781 60 -77.7916 61 -78.0666 62 -78.5196 63 -78.5665 64 -78.8240 65 -78.6481 66 -78.8088 67 -78.4018 68 -78.1958 69 -78.8016 70 -78.7518 71 -79.1494 72 -78.5369 73 -78.6657 74 -78.8976 75 -78.1796 76 -78.0561 77 -78.4285 78 -78.0794 79 -78.2654 80 -78.4179 81 -77.6812 82 -78.2522 83 -78.2454 84 -78.3320 85 -77.4845 86 -78.1239 87 -78.3331 88 -77.9927 89 -77.9761 90 -78.1250 91 -78.2195 92 -78.3263 93 -78.0984 94 -78.1291 95 -78.5084 96 -78.1857 97 -78.2744 98 -78.2772 99 -77.8299 100 -78.1136 101 -77.7916 102 -78.0666 103 -77.8264 104 -78.5196 105 -78.8124 106 -78.1270 107 -78.8852 108 -78.5665 109 -78.8240 110 -78.6481 111 -78.7430 112 -78.8088 113 -78.4018 114 -78.1958 115 -78.8249 116 -78.7518 117 -79.1494 118 -79.2239 119 -78.5369 120 -78.6657 121 -78.8976 122 -78.6590 123 -78.1796 124 -78.5781 125 -78.0794 126 -78.2522 127 -78.1239 128 -78.1250 129 -78.0984 130 -78.1857 131 -78.1136 132 -77.8264 133 -78.8124 134 -78.1270 135 -78.8852 136 -78.7430 137 -78.8249 138 -79.2239 139 -78.6590 140 -78.5781 141 -42.5698 142 -42.1006 143 -41.8467 144 -42.1794 145 -41.8414 146 -42.1120 147 -41.4886 148 -41.5708 149 -42.3354 150 -42.4293 151 -41.9308 152 -41.8442 153 -41.8054 154 -42.1944 155 -41.7448 156 -41.2738 157 -42.5698 158 -42.0430 159 -42.3675 160 -42.1006 161 -42.0364 162 -42.4082 163 -41.5486 164 -42.1273 165 -42.8634 166 -42.1078 167 -42.0758 168 -41.8380 169 -41.6525 170 -42.3036 171 -41.8467 172 -42.6129 173 -42.1794 174 -42.2299 175 -41.3562 176 -43.0511 177 -41.5538 178 -40.8867 179 -41.8414 180 -42.1120 181 -41.4886 182 -41.8543 183 -41.5708 184 -42.3354 185 -42.4293 186 -42.3061 187 -41.9308 188 -41.8442 189 -41.8054 190 -42.1923 191 -42.1944 192 -41.7448 193 -41.2738 194 -41.7135 195 -42.0430 196 -42.3675 197 -42.6883 198 -42.0364 199 -42.4082 200 -42.8509 201 -41.5486 202 -42.1273 203 -42.8634 204 -42.2157 205 -42.1078 206 -42.0758 207 -41.8380 208 -41.9190 209 -41.6525 210 -42.1879 211 -42.3036 212 -42.1908 213 -42.6129 214 -42.2299 215 -41.3562 216 -43.0511 217 -41.5538 218 -40.8867 219 -41.8543 220 -42.3061 221 -42.1923 222 -41.7135 223 -42.6883 224 -42.8509 225 -42.2157 226 -41.9190 227 -42.1879 228 -42.1908 229 -39.1387 230 -38.5279 231 -38.7539 232 -38.6596 233 -38.8201 234 -39.1387 235 -38.9732 236 -38.5279 237 -38.7642 238 -38.7539 239 -38.6596 240 -38.8201 241 -38.7993 242 -38.9732 243 -38.7642 244 -38.7993 245 -96.5050 246 -96.3055 247 -97.0079 248 -96.6459 249 -96.7395 250 -96.5050 251 -97.3638 252 -96.3055 253 -97.2246 254 -97.0079 255 -96.6459 256 -96.7395 257 -96.1928 258 -97.3638 259 -97.2246 260 -96.1928 E-fermi : -3.3219 XC(G=0): -4.1918 alpha+bet : -3.4415 Fermi energy: -3.3219165758 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8455 2.00000 2 -31.8455 2.00000 3 -31.6957 2.00000 4 -31.6957 2.00000 5 -31.5491 2.00000 6 -31.5491 2.00000 7 -31.5269 2.00000 8 -31.5269 2.00000 9 -31.4988 2.00000 10 -31.4988 2.00000 11 -31.4801 2.00000 12 -31.4801 2.00000 13 -31.3789 2.00000 14 -31.3789 2.00000 15 -31.2486 2.00000 16 -31.2486 2.00000 17 -27.1704 2.00000 18 -27.1704 2.00000 19 -27.1503 2.00000 20 -27.1503 2.00000 21 -27.0235 2.00000 22 -27.0235 2.00000 23 -26.9712 2.00000 24 -26.9712 2.00000 25 -26.9043 2.00000 26 -26.9043 2.00000 27 -26.8165 2.00000 28 -26.8165 2.00000 29 -26.4987 2.00000 30 -26.4987 2.00000 31 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-22.8742 2.00000 82 -22.8740 2.00000 83 -22.8617 2.00000 84 -22.8613 2.00000 85 -22.8337 2.00000 86 -22.8337 2.00000 87 -22.8155 2.00000 88 -22.8155 2.00000 89 -22.7711 2.00000 90 -22.7711 2.00000 91 -22.7536 2.00000 92 -22.7530 2.00000 93 -22.7441 2.00000 94 -22.7437 2.00000 95 -22.7314 2.00000 96 -22.7305 2.00000 97 -22.7099 2.00000 98 -22.7099 2.00000 99 -22.7011 2.00000 100 -22.7011 2.00000 101 -22.6880 2.00000 102 -22.6879 2.00000 103 -22.6489 2.00000 104 -22.6489 2.00000 105 -22.6167 2.00000 106 -22.6155 2.00000 107 -22.6010 2.00000 108 -22.6009 2.00000 109 -22.5917 2.00000 110 -22.5914 2.00000 111 -22.5283 2.00000 112 -22.5283 2.00000 113 -22.4187 2.00000 114 -22.4185 2.00000 115 -22.2933 2.00000 116 -22.2933 2.00000 117 -22.2120 2.00000 118 -22.2120 2.00000 119 -22.2099 2.00000 120 -22.2099 2.00000 121 -22.1732 2.00000 122 -22.1731 2.00000 123 -22.0837 2.00000 124 -22.0837 2.00000 125 -16.9886 2.00000 126 -16.9886 2.00000 127 -16.8233 2.00000 128 -16.8233 2.00000 129 -16.6595 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-0.011537 -0.019887 0.015263 6.01725 10.89773 13.59410 0.002310 0.000432 0.003667 -0.18353 14.46307 12.45093 -0.004210 -0.002255 0.018602 1.05754 8.51212 11.80126 0.004304 0.004507 -0.007468 6.70804 17.02457 13.83541 -0.003918 -0.002076 0.013267 0.64539 1.11594 21.18008 -0.007493 -0.032642 0.024664 1.17168 8.33980 13.35574 0.001052 -0.013284 -0.025236 6.30673 16.94797 12.31416 -0.002386 -0.002805 -0.002309 0.97711 2.53150 20.61466 0.011216 0.014420 -0.008314 2.10479 8.21523 8.95890 -0.001205 0.003286 -0.001124 2.58011 7.18225 7.86372 0.006421 0.000319 0.002118 0.58749 24.32002 11.66110 -0.003833 0.004099 -0.017284 5.77167 14.26727 13.76084 -0.001701 -0.003333 0.004435 0.25054 24.47041 13.18240 -0.009393 -0.008271 0.009221 6.29698 12.78503 13.74131 -0.001824 0.009407 -0.004506 5.09091 19.34630 18.43535 0.000992 -0.002082 -0.016447 -0.02119 21.39825 20.02112 0.017043 0.029311 0.004683 5.01054 20.95200 18.47929 -0.016949 -0.002718 0.023881 0.37182 19.80403 19.85486 -0.022455 0.033161 -0.005024 5.90586 19.86226 11.26201 -0.009712 -0.013930 -0.004588 1.84784 5.51347 14.05966 0.012537 0.003252 0.017790 6.13456 13.11124 20.45603 -0.029550 -0.000244 0.011640 0.66776 14.92109 17.75382 0.035526 0.045912 0.001527 6.62873 21.13937 11.85753 -0.003609 -0.026271 0.011866 1.09988 4.19560 13.62091 -0.006797 0.000803 -0.006214 6.54986 14.62713 20.92511 -0.012405 -0.020498 -0.006690 -0.16096 14.31338 16.53291 0.008327 0.014066 -0.007990 1.61290 20.51183 16.66595 -0.007136 0.001044 0.005178 6.03072 4.92436 8.81078 -0.000891 0.020434 -0.000662 1.57540 18.14234 19.72483 -0.016886 0.020841 0.010333 4.30206 9.37477 17.50266 -0.014109 -0.002543 0.009752 0.86097 21.11646 17.93009 -0.022896 -0.014958 0.010560 7.44063 4.57407 8.26547 -0.029968 -0.008032 0.010308 0.37756 18.00831 20.68420 0.000175 -0.004745 0.010014 5.14749 10.33348 18.43022 0.004827 0.034000 -0.003430 6.48203 23.46230 13.40333 -0.027094 -0.000778 -0.006124 0.03811 2.43637 11.26882 -0.009201 0.000257 -0.002097 -0.44309 11.63632 15.40729 -0.012519 -0.011040 -0.011844 4.96269 23.63068 13.59410 0.002310 0.000432 0.003667 0.87103 1.73011 12.45093 -0.004210 -0.002255 0.018602 0.75945 12.60590 15.12000 -0.023063 -0.004193 -0.016402 0.00298 21.24507 11.80126 0.004304 0.004507 -0.007468 7.76260 4.29162 13.83541 -0.003918 -0.002076 0.013267 -0.40917 13.84890 21.18008 -0.007493 -0.032642 0.024664 6.63936 14.57363 16.76427 -0.000603 0.012757 -0.024703 0.11712 21.07275 13.35574 0.001052 -0.013284 -0.025236 7.36129 4.21502 12.31416 -0.002386 -0.002805 -0.002309 -0.07745 15.26446 20.61466 0.011216 0.014420 -0.008314 6.26315 13.06145 17.01063 0.008754 0.001527 -0.006476 1.05024 20.94818 8.95890 -0.001205 0.003286 -0.001124 5.06047 17.60238 16.90111 -0.018688 0.001741 -0.010438 1.52555 19.91520 7.86372 0.006421 0.000319 0.002118 3.61300 18.09770 17.28131 0.018673 0.002825 -0.012848 6.82623 1.53432 13.76084 -0.001701 -0.003333 0.004435 7.35154 0.05207 13.74131 -0.001824 0.009407 -0.004506 6.14547 6.61335 18.43535 0.000992 -0.002082 -0.016447 1.03336 8.66530 20.02112 0.017043 0.029311 0.004683 6.06510 8.21904 18.47929 -0.016949 -0.002718 0.023881 1.42638 7.07108 19.85486 -0.022455 0.033161 -0.005024 1.72232 2.18814 17.75382 0.035526 0.045912 0.001527 0.89360 1.58043 16.53291 0.008327 0.014066 -0.007990 3.24750 22.10772 17.50266 -0.014109 -0.002543 0.009752 4.09293 23.06644 18.43022 0.004827 0.034000 -0.003430 -1.49765 24.36927 15.40729 -0.012519 -0.011040 -0.011844 -0.29511 25.33885 15.12000 -0.023063 -0.004193 -0.016402 7.69392 1.84067 16.76427 -0.000603 0.012757 -0.024703 7.31771 0.32850 17.01063 0.008754 0.001527 -0.006476 6.11503 4.86943 16.90111 -0.018688 0.001741 -0.010438 4.66756 5.36475 17.28131 0.018673 0.002825 -0.012848 8.83088 7.92719 9.20515 0.004961 0.005715 -0.005303 4.72977 9.94266 10.29957 0.002989 -0.000042 0.003590 5.81967 6.65315 14.13399 0.001795 0.000912 -0.004239 1.88281 19.03403 11.15642 0.004921 0.002453 -0.002447 5.85529 2.63840 18.82613 0.002387 -0.009357 -0.001365 7.77633 20.66014 9.20515 0.004961 0.005715 -0.005303 -0.78135 17.41608 16.68555 0.011379 -0.000002 -0.006282 3.67521 22.67562 10.29957 0.002989 -0.000042 0.003590 2.80442 15.70157 15.35885 0.002093 0.005220 0.004044 4.76511 19.38611 14.13399 0.001795 0.000912 -0.004239 2.93737 6.30107 11.15642 0.004921 0.002453 -0.002447 4.80073 15.37136 18.82613 0.002387 -0.009357 -0.001365 1.90949 12.66350 19.00319 0.002331 -0.002269 0.016705 0.27321 4.68313 16.68555 0.011379 -0.000002 -0.006282 3.85898 2.96862 15.35885 0.002093 0.005220 0.004044 0.85493 25.39645 19.00319 0.002331 -0.002269 0.016705 1.62462 9.72891 10.34185 0.004955 0.005668 -0.003773 7.71288 10.31558 11.24329 0.000954 -0.015251 -0.000548 3.03704 6.03657 15.67620 0.016244 -0.000612 -0.004908 4.65706 19.67624 9.63526 0.000957 0.001124 0.008532 2.90215 3.57404 18.39838 0.006965 0.015166 -0.000717 0.57006 22.46187 10.34185 0.004955 0.005668 -0.003773 5.96467 16.20854 15.57346 -0.004051 -0.006419 -0.001452 6.65832 23.04853 11.24329 0.000954 -0.015251 -0.000548 -0.16171 14.95952 14.53922 0.000146 0.002201 -0.015869 1.98248 18.76953 15.67620 0.016244 -0.000612 -0.004908 5.71162 6.94329 9.63526 0.000957 0.001124 0.008532 1.84759 16.30699 18.39838 0.006965 0.015166 -0.000717 4.73179 11.85107 19.83816 -0.006280 -0.007581 0.019197 7.01922 3.47559 15.57346 -0.004051 -0.006419 -0.001452 0.89285 2.22656 14.53922 0.000146 0.002201 -0.015869 3.67724 24.58402 19.83816 -0.006280 -0.007581 0.019197 ----------------------------------------------------------------------------------- total drift: -0.042904 0.024878 0.021440 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4209321149 eV energy without entropy= -1372.4209321149 energy(sigma->0) = -1372.42093211 d Force = 0.1691788E-02[ 0.139E-02, 0.199E-02] d Energy = 0.1739170E-02-0.474E-04 d Force = 0.5699624E+01[ 0.570E+01, 0.570E+01] d Ewald = 0.5699622E+01 0.185E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001739 1 .order -0.001692 -0.001991 -0.001393 (g-gl).g = 0.151E-01 g.g = 0.139E-01 gl.gl = 0.964E-02 g(Force) = 0.139E-01 g(Stress)= 0.000E+00 ortho = 0.105E-03 gamma = 1.56426 trial = 0.14106 opt step = 0.30343 (harmonic = 0.46940) maximal distance =0.00271983 next E = -1372.421806 (d E = -0.00261) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1544011E-02 (-0.3129259E-01) number of electron 1120.0000002 magnetization augmentation part 70.0733807 magnetization free energy = -0.135169044122E+04 energy without entropy= -0.135169044122E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6715689E-03 (-0.7675328E-03) number of electron 1120.0000002 magnetization augmentation part 70.0728411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 0.9514 free energy = -0.135169111279E+04 energy without entropy= -0.135169111279E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4390809E-04 (-0.1682375E-04) number of electron 1120.0000002 magnetization augmentation part 70.0730986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 1.0549 1.7670 free energy = -0.135169106888E+04 energy without entropy= -0.135169106888E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9077630E-05 (-0.1375899E-04) number of electron 1120.0000002 magnetization augmentation part 70.0733118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.9889 0.9374 0.9374 free energy = -0.135169105980E+04 energy without entropy= -0.135169105980E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1843728E-06 (-0.2165507E-05) number of electron 1120.0000002 magnetization augmentation part 70.0733118 magnetization free energy = -0.135169105999E+04 energy without entropy= -0.135169105999E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3265 2 -42.6880 3 -43.3265 4 -42.7349 5 -42.8540 6 -42.8394 7 -42.6755 8 -42.6880 9 -42.5782 10 -42.7349 11 -42.8540 12 -42.9105 13 -42.8394 14 -42.6755 15 -42.5782 16 -42.9105 17 -98.0314 18 -98.7405 19 -98.6856 20 -98.1536 21 -98.0314 22 -98.4785 23 -98.7514 24 -98.7405 25 -98.6856 26 -98.1536 27 -98.6125 28 -98.4785 29 -98.7514 30 -98.4840 31 -98.6125 32 -98.4840 33 -77.6415 34 -77.8463 35 -77.8608 36 -77.1754 37 -78.8045 38 -77.6415 39 -78.0564 40 -78.4248 41 -78.2601 42 -78.4186 43 -77.6849 44 -78.2473 45 -78.3274 46 -77.4793 47 -78.3377 48 -77.9919 49 -77.9774 50 -77.8463 51 -78.2175 52 -78.3276 53 -77.8608 54 -78.1272 55 -78.5068 56 -78.2755 57 -78.2773 58 -77.8269 59 -77.1754 60 -77.7911 61 -78.0702 62 -78.5194 63 -78.5654 64 -78.8228 65 -78.6485 66 -78.8112 67 -78.4050 68 -78.1930 69 -78.8045 70 -78.7534 71 -79.1483 72 -78.5372 73 -78.6663 74 -78.8949 75 -78.1796 76 -78.0564 77 -78.4248 78 -78.0783 79 -78.2601 80 -78.4186 81 -77.6849 82 -78.2520 83 -78.2473 84 -78.3274 85 -77.4793 86 -78.1240 87 -78.3377 88 -77.9919 89 -77.9774 90 -78.1242 91 -78.2175 92 -78.3276 93 -78.0965 94 -78.1272 95 -78.5068 96 -78.1906 97 -78.2755 98 -78.2773 99 -77.8269 100 -78.1166 101 -77.7911 102 -78.0702 103 -77.8281 104 -78.5194 105 -78.8151 106 -78.1299 107 -78.8876 108 -78.5654 109 -78.8228 110 -78.6485 111 -78.7461 112 -78.8112 113 -78.4050 114 -78.1930 115 -78.8256 116 -78.7534 117 -79.1483 118 -79.2227 119 -78.5372 120 -78.6663 121 -78.8949 122 -78.6623 123 -78.1796 124 -78.5796 125 -78.0783 126 -78.2520 127 -78.1240 128 -78.1242 129 -78.0965 130 -78.1906 131 -78.1166 132 -77.8281 133 -78.8151 134 -78.1299 135 -78.8876 136 -78.7461 137 -78.8256 138 -79.2227 139 -78.6623 140 -78.5796 141 -42.5703 142 -42.1026 143 -41.8471 144 -42.1799 145 -41.8394 146 -42.1092 147 -41.4882 148 -41.5694 149 -42.3360 150 -42.4325 151 -41.9356 152 -41.8446 153 -41.8053 154 -42.1940 155 -41.7503 156 -41.2703 157 -42.5703 158 -42.0443 159 -42.3681 160 -42.1026 161 -42.0391 162 -42.4069 163 -41.5475 164 -42.1276 165 -42.8594 166 -42.1113 167 -42.0758 168 -41.8357 169 -41.6529 170 -42.3032 171 -41.8471 172 -42.6132 173 -42.1799 174 -42.2340 175 -41.3587 176 -43.0483 177 -41.5564 178 -40.8901 179 -41.8394 180 -42.1092 181 -41.4882 182 -41.8590 183 -41.5694 184 -42.3360 185 -42.4325 186 -42.3113 187 -41.9356 188 -41.8446 189 -41.8053 190 -42.1932 191 -42.1940 192 -41.7503 193 -41.2703 194 -41.7136 195 -42.0443 196 -42.3681 197 -42.6864 198 -42.0391 199 -42.4069 200 -42.8487 201 -41.5475 202 -42.1276 203 -42.8594 204 -42.2170 205 -42.1113 206 -42.0758 207 -41.8357 208 -41.9231 209 -41.6529 210 -42.1891 211 -42.3032 212 -42.1932 213 -42.6132 214 -42.2340 215 -41.3587 216 -43.0483 217 -41.5564 218 -40.8901 219 -41.8590 220 -42.3113 221 -42.1932 222 -41.7136 223 -42.6864 224 -42.8487 225 -42.2170 226 -41.9231 227 -42.1891 228 -42.1932 229 -39.1393 230 -38.5284 231 -38.7544 232 -38.6597 233 -38.8204 234 -39.1393 235 -38.9747 236 -38.5284 237 -38.7655 238 -38.7544 239 -38.6597 240 -38.8204 241 -38.7999 242 -38.9747 243 -38.7655 244 -38.7999 245 -96.5052 246 -96.3072 247 -97.0083 248 -96.6474 249 -96.7387 250 -96.5052 251 -97.3656 252 -96.3072 253 -97.2259 254 -97.0083 255 -96.6474 256 -96.7387 257 -96.1927 258 -97.3656 259 -97.2259 260 -96.1927 E-fermi : -3.4399 XC(G=0): -4.1934 alpha+bet : -3.4415 Fermi energy: -3.4399039375 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8461 2.00000 2 -31.8461 2.00000 3 -31.6972 2.00000 4 -31.6972 2.00000 5 -31.5494 2.00000 6 -31.5494 2.00000 7 -31.5274 2.00000 8 -31.5274 2.00000 9 -31.5001 2.00000 10 -31.5001 2.00000 11 -31.4806 2.00000 12 -31.4806 2.00000 13 -31.3790 2.00000 14 -31.3790 2.00000 15 -31.2491 2.00000 16 -31.2491 2.00000 17 -27.1696 2.00000 18 -27.1696 2.00000 19 -27.1507 2.00000 20 -27.1507 2.00000 21 -27.0237 2.00000 22 -27.0237 2.00000 23 -26.9725 2.00000 24 -26.9725 2.00000 25 -26.9056 2.00000 26 -26.9056 2.00000 27 -26.8170 2.00000 28 -26.8170 2.00000 29 -26.5008 2.00000 30 -26.5008 2.00000 31 -26.3706 2.00000 32 -26.3706 2.00000 33 -23.8950 2.00000 34 -23.8950 2.00000 35 -23.7751 2.00000 36 -23.7751 2.00000 37 -23.6446 2.00000 38 -23.6446 2.00000 39 -23.6220 2.00000 40 -23.6216 2.00000 41 -23.6088 2.00000 42 -23.6079 2.00000 43 -23.4916 2.00000 44 -23.4914 2.00000 45 -23.4590 2.00000 46 -23.4580 2.00000 47 -23.4349 2.00000 48 -23.4344 2.00000 49 -23.4244 2.00000 50 -23.4231 2.00000 51 -23.3744 2.00000 52 -23.3744 2.00000 53 -23.3256 2.00000 54 -23.3235 2.00000 55 -23.3162 2.00000 56 -23.3147 2.00000 57 -23.2909 2.00000 58 -23.2903 2.00000 59 -23.2616 2.00000 60 -23.2610 2.00000 61 -23.1935 2.00000 62 -23.1930 2.00000 63 -23.1883 2.00000 64 -23.1881 2.00000 65 -23.1703 2.00000 66 -23.1702 2.00000 67 -23.1572 2.00000 68 -23.1563 2.00000 69 -23.0902 2.00000 70 -23.0899 2.00000 71 -22.9691 2.00000 72 -22.9688 2.00000 73 -22.9610 2.00000 74 -22.9605 2.00000 75 -22.9511 2.00000 76 -22.9502 2.00000 77 -22.9264 2.00000 78 -22.9264 2.00000 79 -22.8980 2.00000 80 -22.8979 2.00000 81 -22.8745 2.00000 82 -22.8742 2.00000 83 -22.8625 2.00000 84 -22.8621 2.00000 85 -22.8333 2.00000 86 -22.8333 2.00000 87 -22.8154 2.00000 88 -22.8154 2.00000 89 -22.7705 2.00000 90 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0.011564 6.01719 10.89782 13.59456 -0.005002 -0.000473 0.004167 -0.18359 14.46348 12.45105 -0.002753 -0.000117 0.014676 1.05732 8.51206 11.80146 0.003406 0.002067 -0.003357 6.70798 17.02476 13.83559 -0.003617 -0.001328 0.010369 0.64540 1.11555 21.18028 -0.003604 -0.020951 0.017368 1.17246 8.33931 13.35571 0.004525 -0.004331 -0.011929 6.30664 16.94793 12.31425 -0.002082 -0.002811 -0.002143 0.97738 2.53223 20.61452 0.007703 0.006757 -0.003365 2.10482 8.21512 8.95905 -0.000953 0.004718 -0.001069 2.58055 7.18233 7.86391 0.005483 0.000499 0.002967 0.58765 24.32029 11.66049 -0.004977 0.001606 -0.016076 5.77178 14.26714 13.76136 -0.002533 -0.010282 -0.000630 0.25035 24.47058 13.18202 -0.010405 -0.011813 0.009528 6.29725 12.78497 13.74100 -0.001658 0.008032 -0.003383 5.09167 19.34524 18.43627 -0.002756 -0.004853 -0.016746 -0.02086 21.39876 20.02118 0.013178 0.017103 -0.006139 5.01014 20.95052 18.47981 -0.017432 0.000379 0.025007 0.37195 19.80487 19.85493 -0.020512 0.030522 -0.005937 5.90573 19.86183 11.26192 -0.005692 -0.009963 -0.001254 1.84759 5.51359 14.05986 0.008728 -0.003111 0.013655 6.13441 13.11127 20.45554 -0.027888 -0.001915 0.010680 0.66760 14.92160 17.75385 0.042291 0.051839 0.005638 6.62874 21.13924 11.85791 -0.004808 -0.028300 0.009894 1.09907 4.19528 13.62142 -0.004580 -0.002033 -0.004339 6.54967 14.62656 20.92456 -0.014376 -0.007338 -0.001289 -0.16053 14.31352 16.53350 0.006232 0.013694 -0.017291 1.61337 20.51253 16.66532 -0.004291 -0.006624 -0.000202 6.03120 4.92462 8.81053 -0.001382 0.012684 -0.001424 1.57548 18.14269 19.72457 -0.010252 0.015297 0.003857 4.30175 9.37578 17.50285 -0.016190 -0.007044 0.008539 0.86098 21.11632 17.92934 -0.016357 -0.012078 0.005154 7.44046 4.57436 8.26568 -0.018509 -0.008188 0.006003 0.37779 18.00868 20.68401 0.010492 0.001979 0.008751 5.14786 10.33336 18.43025 0.007001 0.031019 -0.003160 6.48106 23.46176 13.40305 -0.020148 -0.003032 -0.006046 0.03812 2.43670 11.26870 -0.008261 0.004145 -0.002412 -0.44421 11.63613 15.40615 -0.005158 -0.012365 -0.014971 4.96263 23.63077 13.59456 -0.005002 -0.000473 0.004167 0.87097 1.73053 12.45105 -0.002753 -0.000117 0.014676 0.75775 12.60631 15.11878 -0.022742 -0.007224 -0.016426 0.00276 21.24501 11.80146 0.003406 0.002067 -0.003357 7.76254 4.29181 13.83559 -0.003617 -0.001328 0.010369 -0.40916 13.84850 21.18028 -0.003604 -0.020951 0.017368 6.63948 14.57325 16.76352 0.000799 0.010751 -0.020380 0.11790 21.07226 13.35571 0.004525 -0.004331 -0.011929 7.36120 4.21497 12.31425 -0.002082 -0.002811 -0.002143 -0.07718 15.26518 20.61452 0.007703 0.006757 -0.003365 6.26353 13.06126 17.01054 0.009655 0.000716 -0.005255 1.05026 20.94808 8.95905 -0.000953 0.004718 -0.001069 5.05984 17.60331 16.90058 -0.015238 0.001064 -0.006912 1.52599 19.91529 7.86391 0.005483 0.000499 0.002967 3.61313 18.09844 17.28067 0.009103 0.005302 -0.011379 6.82633 1.53419 13.76136 -0.002533 -0.010282 -0.000630 7.35181 0.05202 13.74100 -0.001658 0.008032 -0.003383 6.14623 6.61229 18.43627 -0.002756 -0.004853 -0.016746 1.03370 8.66580 20.02118 0.013178 0.017103 -0.006139 6.06469 8.21756 18.47981 -0.017432 0.000379 0.025007 1.42650 7.07191 19.85493 -0.020512 0.030522 -0.005937 1.72215 2.18865 17.75385 0.042291 0.051839 0.005638 0.89402 1.58057 16.53350 0.006232 0.013694 -0.017291 3.24719 22.10873 17.50285 -0.016190 -0.007044 0.008539 4.09330 23.06631 18.43025 0.007001 0.031019 -0.003160 -1.49876 24.36909 15.40615 -0.005158 -0.012365 -0.014971 -0.29681 25.33927 15.11878 -0.022742 -0.007224 -0.016426 7.69404 1.84030 16.76352 0.000799 0.010751 -0.020380 7.31809 0.32831 17.01054 0.009655 0.000716 -0.005255 6.11440 4.87036 16.90058 -0.015238 0.001064 -0.006912 4.66769 5.36549 17.28067 0.009103 0.005302 -0.011379 8.83090 7.92744 9.20507 0.005526 0.004979 -0.005145 4.72998 9.94262 10.29963 0.002786 0.000474 0.003779 5.81941 6.65346 14.13342 0.002204 0.001037 -0.004880 1.88270 19.03411 11.15633 0.004453 0.001707 -0.002707 5.85549 2.63892 18.82533 0.004140 -0.008490 -0.000402 7.77635 20.66040 9.20507 0.005526 0.004979 -0.005145 -0.78124 17.41636 16.68561 0.011812 -0.000313 -0.006546 3.67543 22.67558 10.29963 0.002786 0.000474 0.003779 2.80450 15.70110 15.35876 0.001661 0.005792 0.003923 4.76485 19.38641 14.13342 0.002204 0.001037 -0.004880 2.93726 6.30115 11.15633 0.004453 0.001707 -0.002707 4.80093 15.37188 18.82533 0.004140 -0.008490 -0.000402 1.90929 12.66298 19.00325 0.002771 -0.001139 0.017239 0.27332 4.68340 16.68561 0.011812 -0.000313 -0.006546 3.85906 2.96815 15.35876 0.001661 0.005792 0.003923 0.85473 25.39593 19.00325 0.002771 -0.001139 0.017239 1.62472 9.72905 10.34196 0.004631 0.004772 -0.003687 7.71323 10.31473 11.24375 -0.000135 -0.013625 0.000695 3.03735 6.03664 15.67542 0.016613 0.000198 -0.006913 4.65715 19.67644 9.63536 0.000844 -0.000211 0.007620 2.90242 3.57518 18.39783 0.005097 0.013769 -0.001341 0.57016 22.46201 10.34196 0.004631 0.004772 -0.003687 5.96449 16.20873 15.57365 -0.004321 -0.007131 -0.001267 6.65867 23.04769 11.24375 -0.000135 -0.013625 0.000695 -0.16186 14.95899 14.53897 -0.000228 0.001598 -0.013409 1.98279 18.76960 15.67542 0.016613 0.000198 -0.006913 5.71171 6.94348 9.63536 0.000844 -0.000211 0.007620 1.84786 16.30814 18.39783 0.005097 0.013769 -0.001341 4.73162 11.85067 19.83891 -0.006860 -0.008346 0.018295 7.01905 3.47577 15.57365 -0.004321 -0.007131 -0.001267 0.89270 2.22603 14.53897 -0.000228 0.001598 -0.013409 3.67706 24.58362 19.83891 -0.006860 -0.008346 0.018295 ----------------------------------------------------------------------------------- total drift: -0.050206 -0.008937 0.045564 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4223520755 eV energy without entropy= -1372.4223520755 energy(sigma->0) = -1372.42235208 d Force = 0.1355021E-02[ 0.111E-02, 0.160E-02] d Energy = 0.1419961E-02-0.649E-04 d Force = 0.6565180E+01[ 0.657E+01, 0.656E+01] d Ewald = 0.6565178E+01 0.214E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.4098755E-04 (-0.1246082E+00) number of electron 1119.9999998 magnetization augmentation part 70.0757914 magnetization free energy = -0.135169101881E+04 energy without entropy= -0.135169101881E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2692410E-02 (-0.3032566E-02) number of electron 1119.9999998 magnetization augmentation part 70.0748237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9443 0.9443 free energy = -0.135169371122E+04 energy without entropy= -0.135169371122E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1746633E-03 (-0.6494455E-04) number of electron 1119.9999998 magnetization augmentation part 70.0752504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 1.0575 1.7685 free energy = -0.135169353656E+04 energy without entropy= -0.135169353656E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5077447E-04 (-0.5225468E-04) number of electron 1119.9999998 magnetization augmentation part 70.0756196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2799 1.9770 0.9874 0.8752 free energy = -0.135169348579E+04 energy without entropy= -0.135169348579E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1750828E-05 (-0.9224531E-05) number of electron 1119.9999998 magnetization augmentation part 70.0756196 magnetization free energy = -0.135169348404E+04 energy without entropy= -0.135169348404E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3191 2 -42.6884 3 -43.3191 4 -42.7331 5 -42.8526 6 -42.8428 7 -42.6765 8 -42.6884 9 -42.5787 10 -42.7331 11 -42.8526 12 -42.9129 13 -42.8428 14 -42.6765 15 -42.5787 16 -42.9129 17 -98.0305 18 -98.7417 19 -98.6822 20 -98.1513 21 -98.0305 22 -98.4760 23 -98.7515 24 -98.7417 25 -98.6822 26 -98.1513 27 -98.6134 28 -98.4760 29 -98.7515 30 -98.4855 31 -98.6134 32 -98.4855 33 -77.6384 34 -77.8492 35 -77.8640 36 -77.1696 37 -78.8079 38 -77.6384 39 -78.0571 40 -78.4168 41 -78.2518 42 -78.4192 43 -77.6899 44 -78.2498 45 -78.3178 46 -77.4710 47 -78.3466 48 -77.9902 49 -77.9806 50 -77.8492 51 -78.2141 52 -78.3295 53 -77.8640 54 -78.1220 55 -78.5037 56 -78.2774 57 -78.2769 58 -77.8227 59 -77.1696 60 -77.7906 61 -78.0780 62 -78.5186 63 -78.5630 64 -78.8210 65 -78.6493 66 -78.8149 67 -78.4104 68 -78.1881 69 -78.8079 70 -78.7555 71 -79.1460 72 -78.5375 73 -78.6673 74 -78.8912 75 -78.1793 76 -78.0571 77 -78.4168 78 -78.0740 79 -78.2518 80 -78.4192 81 -77.6899 82 -78.2529 83 -78.2498 84 -78.3178 85 -77.4710 86 -78.1260 87 -78.3466 88 -77.9902 89 -77.9806 90 -78.1203 91 -78.2141 92 -78.3295 93 -78.0936 94 -78.1220 95 -78.5037 96 -78.1993 97 -78.2774 98 -78.2769 99 -77.8227 100 -78.1218 101 -77.7906 102 -78.0780 103 -77.8332 104 -78.5186 105 -78.8202 106 -78.1340 107 -78.8930 108 -78.5630 109 -78.8210 110 -78.6493 111 -78.7518 112 -78.8149 113 -78.4104 114 -78.1881 115 -78.8274 116 -78.7555 117 -79.1460 118 -79.2205 119 -78.5375 120 -78.6673 121 -78.8912 122 -78.6685 123 -78.1793 124 -78.5825 125 -78.0740 126 -78.2529 127 -78.1260 128 -78.1203 129 -78.0936 130 -78.1993 131 -78.1218 132 -77.8332 133 -78.8202 134 -78.1340 135 -78.8930 136 -78.7518 137 -78.8274 138 -79.2205 139 -78.6685 140 -78.5825 141 -42.5699 142 -42.1053 143 -41.8475 144 -42.1805 145 -41.8350 146 -42.1037 147 -41.4876 148 -41.5661 149 -42.3371 150 -42.4395 151 -41.9451 152 -41.8445 153 -41.8062 154 -42.1933 155 -41.7605 156 -41.2644 157 -42.5699 158 -42.0460 159 -42.3686 160 -42.1053 161 -42.0439 162 -42.4035 163 -41.5454 164 -42.1278 165 -42.8521 166 -42.1183 167 -42.0757 168 -41.8316 169 -41.6536 170 -42.3023 171 -41.8475 172 -42.6127 173 -42.1805 174 -42.2410 175 -41.3638 176 -43.0433 177 -41.5615 178 -40.8980 179 -41.8350 180 -42.1037 181 -41.4876 182 -41.8683 183 -41.5661 184 -42.3371 185 -42.4395 186 -42.3214 187 -41.9451 188 -41.8445 189 -41.8062 190 -42.1948 191 -42.1933 192 -41.7605 193 -41.2644 194 -41.7139 195 -42.0460 196 -42.3686 197 -42.6823 198 -42.0439 199 -42.4035 200 -42.8442 201 -41.5454 202 -42.1278 203 -42.8521 204 -42.2190 205 -42.1183 206 -42.0757 207 -41.8316 208 -41.9306 209 -41.6536 210 -42.1915 211 -42.3023 212 -42.1981 213 -42.6127 214 -42.2410 215 -41.3638 216 -43.0433 217 -41.5615 218 -40.8980 219 -41.8683 220 -42.3214 221 -42.1948 222 -41.7139 223 -42.6823 224 -42.8442 225 -42.2190 226 -41.9306 227 -42.1915 228 -42.1981 229 -39.1400 230 -38.5289 231 -38.7554 232 -38.6598 233 -38.8211 234 -39.1400 235 -38.9776 236 -38.5289 237 -38.7680 238 -38.7554 239 -38.6598 240 -38.8211 241 -38.8011 242 -38.9776 243 -38.7680 244 -38.8011 245 -96.5050 246 -96.3100 247 -97.0092 248 -96.6498 249 -96.7373 250 -96.5050 251 -97.3690 252 -96.3100 253 -97.2280 254 -97.0092 255 -96.6498 256 -96.7373 257 -96.1926 258 -97.3690 259 -97.2280 260 -96.1926 E-fermi : -3.4401 XC(G=0): -4.1967 alpha+bet : -3.4415 Fermi energy: -3.4400790973 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8468 2.00000 2 -31.8468 2.00000 3 -31.7000 2.00000 4 -31.7000 2.00000 5 -31.5500 2.00000 6 -31.5500 2.00000 7 -31.5286 2.00000 8 -31.5286 2.00000 9 -31.5025 2.00000 10 -31.5025 2.00000 11 -31.4818 2.00000 12 -31.4818 2.00000 13 -31.3790 2.00000 14 -31.3790 2.00000 15 -31.2495 2.00000 16 -31.2495 2.00000 17 -27.1680 2.00000 18 -27.1680 2.00000 19 -27.1514 2.00000 20 -27.1514 2.00000 21 -27.0234 2.00000 22 -27.0234 2.00000 23 -26.9750 2.00000 24 -26.9750 2.00000 25 -26.9079 2.00000 26 -26.9079 2.00000 27 -26.8177 2.00000 28 -26.8177 2.00000 29 -26.5054 2.00000 30 -26.5054 2.00000 31 -26.3732 2.00000 32 -26.3732 2.00000 33 -23.8908 2.00000 34 -23.8908 2.00000 35 -23.7730 2.00000 36 -23.7730 2.00000 37 -23.6480 2.00000 38 -23.6480 2.00000 39 -23.6172 2.00000 40 -23.6163 2.00000 41 -23.6101 2.00000 42 -23.6088 2.00000 43 -23.4895 2.00000 44 -23.4893 2.00000 45 -23.4614 2.00000 46 -23.4603 2.00000 47 -23.4371 2.00000 48 -23.4365 2.00000 49 -23.4307 2.00000 50 -23.4294 2.00000 51 -23.3730 2.00000 52 -23.3730 2.00000 53 -23.3307 2.00000 54 -23.3281 2.00000 55 -23.3226 2.00000 56 -23.3207 2.00000 57 -23.2952 2.00000 58 -23.2945 2.00000 59 -23.2654 2.00000 60 -23.2648 2.00000 61 -23.1939 2.00000 62 -23.1934 2.00000 63 -23.1918 2.00000 64 -23.1915 2.00000 65 -23.1741 2.00000 66 -23.1740 2.00000 67 -23.1565 2.00000 68 -23.1557 2.00000 69 -23.0872 2.00000 70 -23.0868 2.00000 71 -22.9653 2.00000 72 -22.9645 2.00000 73 -22.9574 2.00000 74 -22.9573 2.00000 75 -22.9469 2.00000 76 -22.9462 2.00000 77 -22.9267 2.00000 78 -22.9266 2.00000 79 -22.9062 2.00000 80 -22.9062 2.00000 81 -22.8752 2.00000 82 -22.8748 2.00000 83 -22.8631 2.00000 84 -22.8628 2.00000 85 -22.8325 2.00000 86 -22.8325 2.00000 87 -22.8146 2.00000 88 -22.8144 2.00000 89 -22.7684 2.00000 90 -22.7684 2.00000 91 -22.7603 2.00000 92 -22.7597 2.00000 93 -22.7443 2.00000 94 -22.7442 2.00000 95 -22.7290 2.00000 96 -22.7285 2.00000 97 -22.7152 2.00000 98 -22.7152 2.00000 99 -22.7061 2.00000 100 -22.7059 2.00000 101 -22.6914 2.00000 102 -22.6911 2.00000 103 -22.6463 2.00000 104 -22.6462 2.00000 105 -22.6239 2.00000 106 -22.6228 2.00000 107 -22.6063 2.00000 108 -22.6063 2.00000 109 -22.5961 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17.65809 8.81004 -0.002679 -0.002775 -0.002889 2.63021 5.41045 19.72406 0.002462 0.003939 -0.009020 1.91557 8.38310 17.92786 -0.003634 -0.006437 -0.005565 6.38556 17.30789 8.26611 0.004700 -0.008607 -0.002602 1.43282 5.27645 20.68362 0.030752 0.015224 0.005975 8.59227 0.56617 10.64837 0.003852 0.010668 0.003734 7.53370 10.72773 13.40250 -0.006404 -0.007776 -0.006008 -1.01644 15.17032 11.26847 -0.007034 0.011228 -0.002910 7.03675 0.26674 10.60050 -0.012967 -0.006989 0.004433 6.01708 10.89800 13.59546 -0.019463 -0.002037 0.005180 -0.18370 14.46432 12.45130 -0.000209 0.003487 0.006712 1.05689 8.51194 11.80186 0.001744 -0.002962 0.004795 6.70785 17.02514 13.83596 -0.003088 -0.000078 0.004752 0.64542 1.11476 21.18068 0.004376 0.002439 0.002308 1.17403 8.33832 13.35565 0.011701 0.013163 0.014632 6.30646 16.94784 12.31443 -0.001530 -0.003061 -0.001645 0.97792 2.53367 20.61423 0.000608 -0.008814 0.006471 2.10487 8.21491 8.95934 -0.000543 0.007449 -0.000821 2.58145 7.18250 7.86431 0.003353 0.000739 0.005028 0.58796 24.32082 11.65927 -0.007288 -0.003433 -0.013956 5.77198 14.26687 13.76239 -0.004259 -0.024310 -0.010875 0.24999 24.47092 13.18127 -0.012452 -0.018808 0.010448 6.29779 12.78487 13.74038 -0.001348 0.005016 -0.000927 5.09318 19.34312 18.43812 -0.010026 -0.010259 -0.017769 -0.02020 21.39977 20.02130 0.005672 -0.006492 -0.027189 5.00932 20.94755 18.48085 -0.018277 0.006600 0.026978 0.37219 19.80654 19.85508 -0.017048 0.024953 -0.007755 5.90546 19.86098 11.26176 0.002321 -0.002061 0.005612 1.84710 5.51383 14.06025 0.000967 -0.016071 0.005173 6.13413 13.11134 20.45455 -0.024652 -0.005364 0.009033 0.66726 14.92262 17.75390 0.055664 0.063279 0.013910 6.62875 21.13897 11.85866 -0.007272 -0.032364 0.006007 1.09746 4.19465 13.62245 -0.000093 -0.008042 -0.000480 6.54930 14.62541 20.92345 -0.018402 0.018314 0.009459 -0.15969 14.31379 16.53467 0.001621 0.012850 -0.035943 1.61431 20.51392 16.66405 0.001004 -0.022535 -0.010629 6.03217 4.92514 8.81004 -0.002679 -0.002775 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15.26663 20.61423 0.000608 -0.008814 0.006471 6.26429 13.06087 17.01038 0.011013 -0.001227 -0.002854 1.05031 20.94786 8.95934 -0.000543 0.007449 -0.000821 5.05858 17.60516 16.89952 -0.008737 -0.000273 0.000792 1.52689 19.91546 7.86431 0.003353 0.000739 0.005028 3.61340 18.09992 17.27938 -0.009801 0.009961 -0.008288 6.82654 1.53392 13.76239 -0.004259 -0.024310 -0.010875 7.35235 0.05192 13.74038 -0.001348 0.005016 -0.000927 6.14774 6.61016 18.43812 -0.010026 -0.010259 -0.017769 1.03436 8.66682 20.02130 0.005672 -0.006492 -0.027189 6.06388 8.21460 18.48085 -0.018277 0.006600 0.026978 1.42675 7.07358 19.85508 -0.017048 0.024953 -0.007755 1.72182 2.18967 17.75390 0.055664 0.063279 0.013910 0.89487 1.58084 16.53467 0.001621 0.012850 -0.035943 3.24657 22.11075 17.50322 -0.020374 -0.015812 0.006086 4.09405 23.06606 18.43031 0.011224 0.025197 -0.002796 -1.50100 24.36871 15.40387 0.010003 -0.015127 -0.020813 -0.30021 25.34010 15.11633 -0.022164 -0.013912 -0.016186 7.69427 1.83954 16.76203 0.003599 0.006255 -0.011445 7.31885 0.32792 17.01038 0.011013 -0.001227 -0.002854 6.11314 4.87221 16.89952 -0.008737 -0.000273 0.000792 4.66796 5.36697 17.27938 -0.009801 0.009961 -0.008288 8.83095 7.92794 9.20493 0.005948 0.003952 -0.004754 4.73042 9.94255 10.29976 0.002133 0.001611 0.004081 5.81889 6.65406 14.13227 0.002213 -0.000480 -0.005482 1.88249 19.03427 11.15616 0.003494 -0.000302 -0.002605 5.85589 2.63996 18.82373 0.006097 -0.007637 0.002752 7.77639 20.66090 9.20493 0.005948 0.003952 -0.004754 -0.78100 17.41691 16.68572 0.011907 -0.002292 -0.006423 3.67586 22.67550 10.29976 0.002133 0.001611 0.004081 2.80467 15.70016 15.35857 0.000211 0.006692 0.003515 4.76433 19.38702 14.13227 0.002213 -0.000480 -0.005482 2.93705 6.30132 11.15616 0.003494 -0.000302 -0.002605 4.80133 15.37292 18.82373 0.006097 -0.007637 0.002752 1.90888 12.66193 19.00336 0.004013 0.000637 0.017504 0.27356 4.68396 16.68572 0.011907 -0.002292 -0.006423 3.85922 2.96721 15.35857 0.000211 0.006692 0.003515 0.85432 25.39489 19.00336 0.004013 0.000637 0.017504 1.62491 9.72933 10.34218 0.003653 0.001844 -0.003495 7.71392 10.31305 11.24467 -0.003073 -0.007762 0.002268 3.03798 6.03678 15.67387 0.016696 0.000349 -0.006023 4.65734 19.67684 9.63557 0.000887 -0.002772 0.005514 2.90296 3.57748 18.39673 0.000680 0.008387 -0.001436 0.57035 22.46228 10.34218 0.003653 0.001844 -0.003495 5.96413 16.20910 15.57404 -0.003499 -0.008558 -0.002742 6.65937 23.04600 11.24467 -0.003073 -0.007762 0.002268 -0.16216 14.95793 14.53846 -0.000784 0.001682 -0.008225 1.98342 18.76973 15.67387 0.016696 0.000349 -0.006023 5.71190 6.94388 9.63557 0.000887 -0.002772 0.005514 1.84840 16.31044 18.39673 0.000680 0.008387 -0.001436 4.73126 11.84986 19.84041 -0.006545 -0.008200 0.014653 7.01869 3.47615 15.57404 -0.003499 -0.008558 -0.002742 0.89240 2.22497 14.53846 -0.000784 0.001682 -0.008225 3.67670 24.58282 19.84041 -0.006545 -0.008200 0.014653 ----------------------------------------------------------------------------------- total drift: -0.046481 -0.028646 0.056473 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4232704825 eV energy without entropy= -1372.4232704825 energy(sigma->0) = -1372.42327048 d Force = 0.9443187E-03[-0.325E-03, 0.221E-02] d Energy = 0.9184070E-03 0.259E-04 d Force = 0.1314405E+02[ 0.132E+02, 0.131E+02] d Ewald = 0.1314405E+02-0.746E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1661910E-02 (-0.4310232E-01) number of electron 1119.9999996 magnetization augmentation part 70.0751114 magnetization free energy = -0.135169514770E+04 energy without entropy= -0.135169514770E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.9497373E-03 (-0.1081764E-02) number of electron 1119.9999996 magnetization augmentation part 70.0746537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 0.9640 free energy = -0.135169609743E+04 energy without entropy= -0.135169609743E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.5955613E-04 (-0.2405919E-04) number of electron 1119.9999996 magnetization augmentation part 70.0748228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 1.0577 1.7078 free energy = -0.135169603788E+04 energy without entropy= -0.135169603788E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1282332E-04 (-0.1662514E-04) number of electron 1119.9999996 magnetization augmentation part 70.0748661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 1.9724 0.9580 0.9580 free energy = -0.135169602505E+04 energy without entropy= -0.135169602505E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1003587E-05 (-0.2741687E-05) number of electron 1119.9999996 magnetization augmentation part 70.0748661 magnetization free energy = -0.135169602606E+04 energy without entropy= -0.135169602606E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3174 2 -42.6878 3 -43.3174 4 -42.7370 5 -42.8517 6 -42.8439 7 -42.6773 8 -42.6878 9 -42.5745 10 -42.7370 11 -42.8517 12 -42.9114 13 -42.8439 14 -42.6773 15 -42.5745 16 -42.9114 17 -98.0321 18 -98.7424 19 -98.6824 20 -98.1488 21 -98.0321 22 -98.4766 23 -98.7514 24 -98.7424 25 -98.6824 26 -98.1488 27 -98.6130 28 -98.4766 29 -98.7514 30 -98.4858 31 -98.6130 32 -98.4858 33 -77.6349 34 -77.8521 35 -77.8627 36 -77.1777 37 -78.8110 38 -77.6349 39 -78.0557 40 -78.4213 41 -78.2576 42 -78.4209 43 -77.6855 44 -78.2483 45 -78.3209 46 -77.4719 47 -78.3447 48 -77.9888 49 -77.9786 50 -77.8521 51 -78.2117 52 -78.3292 53 -77.8627 54 -78.1269 55 -78.5038 56 -78.2783 57 -78.2742 58 -77.8185 59 -77.1777 60 -77.7922 61 -78.0734 62 -78.5184 63 -78.5635 64 -78.8192 65 -78.6479 66 -78.8179 67 -78.4135 68 -78.1817 69 -78.8110 70 -78.7554 71 -79.1452 72 -78.5391 73 -78.6676 74 -78.8858 75 -78.1803 76 -78.0557 77 -78.4213 78 -78.0770 79 -78.2576 80 -78.4209 81 -77.6855 82 -78.2519 83 -78.2483 84 -78.3209 85 -77.4719 86 -78.1269 87 -78.3447 88 -77.9888 89 -77.9786 90 -78.1220 91 -78.2117 92 -78.3292 93 -78.0956 94 -78.1269 95 -78.5038 96 -78.1985 97 -78.2783 98 -78.2742 99 -77.8185 100 -78.1180 101 -77.7922 102 -78.0734 103 -77.8297 104 -78.5184 105 -78.8233 106 -78.1348 107 -78.8972 108 -78.5635 109 -78.8192 110 -78.6479 111 -78.7476 112 -78.8179 113 -78.4135 114 -78.1817 115 -78.8261 116 -78.7554 117 -79.1452 118 -79.2227 119 -78.5391 120 -78.6676 121 -78.8858 122 -78.6680 123 -78.1803 124 -78.5842 125 -78.0770 126 -78.2519 127 -78.1269 128 -78.1220 129 -78.0956 130 -78.1985 131 -78.1180 132 -77.8297 133 -78.8233 134 -78.1348 135 -78.8972 136 -78.7476 137 -78.8261 138 -79.2227 139 -78.6680 140 -78.5842 141 -42.5717 142 -42.1032 143 -41.8446 144 -42.1747 145 -41.8348 146 -42.1005 147 -41.4825 148 -41.5725 149 -42.3358 150 -42.4367 151 -41.9460 152 -41.8471 153 -41.8021 154 -42.1934 155 -41.7677 156 -41.2632 157 -42.5717 158 -42.0463 159 -42.3671 160 -42.1032 161 -42.0430 162 -42.4008 163 -41.5459 164 -42.1266 165 -42.8451 166 -42.1190 167 -42.0751 168 -41.8263 169 -41.6540 170 -42.3038 171 -41.8446 172 -42.6196 173 -42.1747 174 -42.2474 175 -41.3623 176 -43.0477 177 -41.5599 178 -40.9082 179 -41.8348 180 -42.1005 181 -41.4825 182 -41.8493 183 -41.5725 184 -42.3358 185 -42.4367 186 -42.3132 187 -41.9460 188 -41.8471 189 -41.8021 190 -42.1918 191 -42.1934 192 -41.7677 193 -41.2632 194 -41.7094 195 -42.0463 196 -42.3671 197 -42.6886 198 -42.0430 199 -42.4008 200 -42.8477 201 -41.5459 202 -42.1266 203 -42.8451 204 -42.2163 205 -42.1190 206 -42.0751 207 -41.8263 208 -41.9338 209 -41.6540 210 -42.1943 211 -42.3038 212 -42.1986 213 -42.6196 214 -42.2474 215 -41.3623 216 -43.0477 217 -41.5599 218 -40.9082 219 -41.8493 220 -42.3132 221 -42.1918 222 -41.7094 223 -42.6886 224 -42.8477 225 -42.2163 226 -41.9338 227 -42.1943 228 -42.1986 229 -39.1412 230 -38.5312 231 -38.7551 232 -38.6609 233 -38.8210 234 -39.1412 235 -38.9782 236 -38.5312 237 -38.7683 238 -38.7551 239 -38.6609 240 -38.8210 241 -38.8001 242 -38.9782 243 -38.7683 244 -38.8001 245 -96.5067 246 -96.3114 247 -97.0102 248 -96.6519 249 -96.7383 250 -96.5067 251 -97.3694 252 -96.3114 253 -97.2301 254 -97.0102 255 -96.6519 256 -96.7383 257 -96.1921 258 -97.3694 259 -97.2301 260 -96.1921 E-fermi : -3.4403 XC(G=0): -4.1961 alpha+bet : -3.4415 Fermi energy: -3.4403194349 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8480 2.00000 2 -31.8480 2.00000 3 -31.7006 2.00000 4 -31.7006 2.00000 5 -31.5499 2.00000 6 -31.5499 2.00000 7 -31.5276 2.00000 8 -31.5276 2.00000 9 -31.5028 2.00000 10 -31.5028 2.00000 11 -31.4815 2.00000 12 -31.4815 2.00000 13 -31.3801 2.00000 14 -31.3801 2.00000 15 -31.2518 2.00000 16 -31.2518 2.00000 17 -27.1680 2.00000 18 -27.1680 2.00000 19 -27.1522 2.00000 20 -27.1522 2.00000 21 -27.0243 2.00000 22 -27.0243 2.00000 23 -26.9746 2.00000 24 -26.9746 2.00000 25 -26.9082 2.00000 26 -26.9082 2.00000 27 -26.8188 2.00000 28 -26.8188 2.00000 29 -26.5046 2.00000 30 -26.5046 2.00000 31 -26.3757 2.00000 32 -26.3757 2.00000 33 -23.8947 2.00000 34 -23.8947 2.00000 35 -23.7711 2.00000 36 -23.7711 2.00000 37 -23.6509 2.00000 38 -23.6509 2.00000 39 -23.6156 2.00000 40 -23.6150 2.00000 41 -23.6075 2.00000 42 -23.6065 2.00000 43 -23.4876 2.00000 44 -23.4874 2.00000 45 -23.4607 2.00000 46 -23.4597 2.00000 47 -23.4376 2.00000 48 -23.4371 2.00000 49 -23.4244 2.00000 50 -23.4230 2.00000 51 -23.3721 2.00000 52 -23.3721 2.00000 53 -23.3308 2.00000 54 -23.3293 2.00000 55 -23.3196 2.00000 56 -23.3188 2.00000 57 -23.2974 2.00000 58 -23.2968 2.00000 59 -23.2662 2.00000 60 -23.2656 2.00000 61 -23.1952 2.00000 62 -23.1948 2.00000 63 -23.1890 2.00000 64 -23.1887 2.00000 65 -23.1776 2.00000 66 -23.1774 2.00000 67 -23.1533 2.00000 68 -23.1525 2.00000 69 -23.0892 2.00000 70 -23.0888 2.00000 71 -22.9675 2.00000 72 -22.9670 2.00000 73 -22.9592 2.00000 74 -22.9589 2.00000 75 -22.9496 2.00000 76 -22.9487 2.00000 77 -22.9277 2.00000 78 -22.9275 2.00000 79 -22.9011 2.00000 80 -22.9011 2.00000 81 -22.8747 2.00000 82 -22.8743 2.00000 83 -22.8624 2.00000 84 -22.8621 2.00000 85 -22.8334 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0.007525 -0.005197 6.01679 10.89808 13.59602 -0.021587 -0.002127 0.009345 -0.18377 14.46481 12.45152 0.001816 0.005842 -0.001466 1.05667 8.51184 11.80213 0.000247 -0.005568 0.007341 6.70774 17.02534 13.83622 -0.002572 0.001896 -0.000692 0.64548 1.11436 21.18093 0.009312 0.014977 -0.007096 1.17503 8.33793 13.35578 0.009333 0.010772 0.010593 6.30635 16.94776 12.31451 0.000804 -0.001290 0.000877 0.97822 2.53437 20.61415 -0.004019 -0.011817 0.012316 2.10489 8.21487 8.95950 -0.000804 0.005438 -0.001568 2.58198 7.18260 7.86458 0.004360 0.000469 0.003276 0.58805 24.32108 11.65843 -0.005637 0.002342 -0.004462 5.77204 14.26644 13.76283 -0.003107 -0.010372 -0.002700 0.24965 24.47090 13.18098 0.000036 -0.008396 -0.008884 6.29807 12.78487 13.74003 0.003523 -0.000846 0.005197 5.09390 19.34183 18.43893 -0.008846 -0.006022 -0.013544 -0.01977 21.40026 20.02105 0.007551 -0.001334 -0.022433 5.00867 20.94600 18.48174 -0.012859 0.001971 0.032005 0.37213 19.80774 19.85508 -0.007211 0.012373 0.000069 5.90534 19.86048 11.26173 0.005128 0.002575 0.007582 1.84684 5.51378 14.06053 -0.002766 -0.021976 0.000513 6.13370 13.11132 20.45412 -0.014777 -0.002568 0.007118 0.66771 14.92391 17.75409 0.027981 0.024287 0.008756 6.62867 21.13845 11.85914 -0.007699 -0.014967 0.001724 1.09657 4.19421 13.62300 0.002570 -0.005723 -0.000364 6.54888 14.62499 20.92294 -0.011366 0.013133 0.006212 -0.15921 14.31409 16.53491 0.002939 0.004308 -0.015696 1.61484 20.51443 16.66323 0.001884 -0.018776 -0.009448 6.03267 4.92539 8.80974 -0.005372 -0.005017 -0.001757 1.57577 18.14385 19.72367 0.003659 0.002080 -0.008319 4.30055 9.37872 17.50349 -0.013365 -0.017679 0.006717 0.86099 21.11583 17.92698 0.002796 -0.002780 -0.010732 7.43998 4.57516 8.26632 0.021351 -0.004757 -0.007572 0.37888 18.00998 20.68348 0.025319 0.007284 0.010392 5.14915 10.33325 18.43031 0.013467 0.014317 -0.009764 6.47801 23.46001 13.40213 -0.000286 -0.009853 -0.005603 0.03805 2.43785 11.26832 0.000216 0.009837 -0.001729 -0.44755 11.63538 15.40237 -0.004541 -0.015076 -0.014362 4.96223 23.63104 13.59602 -0.021587 -0.002127 0.009345 0.87079 1.73186 12.45152 0.001816 0.005842 -0.001466 0.75223 12.60745 15.11480 -0.019509 -0.003604 -0.013629 0.00211 21.24480 11.80213 0.000247 -0.005568 0.007341 7.76230 4.29239 13.83622 -0.002572 0.001896 -0.000692 -0.40907 13.84731 21.18093 0.009312 0.014977 -0.007096 6.63988 14.57216 16.76107 0.004892 -0.001043 -0.003859 0.12047 21.07089 13.35578 0.009333 0.010772 0.010593 7.36091 4.21480 12.31451 0.000804 -0.001290 0.000877 -0.07634 15.26732 20.61415 -0.004019 -0.011817 0.012316 6.26484 13.06064 17.01026 0.005734 -0.008708 -0.005858 1.05033 20.94783 8.95950 -0.000804 0.005438 -0.001568 5.05779 17.60618 16.89894 -0.001129 -0.003704 -0.000094 1.52742 19.91556 7.86458 0.004360 0.000469 0.003276 3.61344 18.10085 17.27858 -0.012075 0.011723 -0.003769 6.82660 1.53349 13.76283 -0.003107 -0.010372 -0.002700 7.35263 0.05192 13.74003 0.003523 -0.000846 0.005197 6.14846 6.60888 18.43893 -0.008846 -0.006022 -0.013544 1.03479 8.66730 20.02105 0.007551 -0.001334 -0.022433 6.06322 8.21304 18.48174 -0.012859 0.001971 0.032005 1.42668 7.07479 19.85508 -0.007211 0.012373 0.000069 1.72227 2.19096 17.75409 0.027981 0.024287 0.008756 0.89535 1.58114 16.53491 0.002939 0.004308 -0.015696 3.24600 22.11168 17.50349 -0.013365 -0.017679 0.006717 4.09459 23.06620 18.43031 0.013467 0.014317 -0.009764 -1.50211 24.36833 15.40237 -0.004541 -0.015076 -0.014362 -0.30233 25.34040 15.11480 -0.019509 -0.003604 -0.013629 7.69444 1.83920 16.76107 0.004892 -0.001043 -0.003859 7.31940 0.32769 17.01026 0.005734 -0.008708 -0.005858 6.11235 4.87322 16.89894 -0.001129 -0.003704 -0.000094 4.66800 5.36790 17.27858 -0.012075 0.011723 -0.003769 8.83104 7.92826 9.20479 0.005823 0.002837 -0.004526 4.73068 9.94252 10.29988 0.002495 0.001144 0.005471 5.81863 6.65439 14.13157 0.002309 -0.000922 -0.005698 1.88242 19.03436 11.15604 0.002978 -0.000963 -0.001607 5.85618 2.64045 18.82289 0.007216 -0.007836 0.002972 7.77648 20.66122 9.20479 0.005823 0.002837 -0.004526 -0.78073 17.41719 16.68571 0.011308 -0.002100 -0.005363 3.67612 22.67548 10.29988 0.002495 0.001144 0.005471 2.80476 15.69972 15.35850 0.000101 0.007015 0.002561 4.76407 19.38735 14.13157 0.002309 -0.000922 -0.005698 2.93698 6.30140 11.15604 0.002978 -0.000963 -0.001607 4.80162 15.37340 18.82289 0.007216 -0.007836 0.002972 1.90870 12.66137 19.00363 0.004265 0.001705 0.017174 0.27382 4.68423 16.68571 0.011308 -0.002100 -0.005363 3.85932 2.96677 15.35850 0.000101 0.007015 0.002561 0.85414 25.39432 19.00363 0.004265 0.001705 0.017174 1.62506 9.72950 10.34227 0.003441 0.000784 -0.003002 7.71427 10.31203 11.24520 -0.003226 -0.002635 0.002130 3.03851 6.03686 15.67294 0.015997 0.001560 -0.004612 4.65745 19.67702 9.63575 0.000188 -0.003757 0.004205 2.90326 3.57884 18.39610 -0.003049 0.004433 -0.003959 0.57050 22.46246 10.34227 0.003441 0.000784 -0.003002 5.96390 16.20920 15.57421 -0.002254 -0.008947 -0.003967 6.65971 23.04499 11.24520 -0.003226 -0.002635 0.002130 -0.16234 14.95736 14.53809 -0.000928 0.000674 -0.004252 1.98395 18.76981 15.67294 0.015997 0.001560 -0.004612 5.71201 6.94407 9.63575 0.000188 -0.003757 0.004205 1.84870 16.31179 18.39610 -0.003049 0.004433 -0.003959 4.73098 11.84933 19.84141 -0.005401 -0.008776 0.013887 7.01846 3.47625 15.57421 -0.002254 -0.008947 -0.003967 0.89222 2.22441 14.53809 -0.000928 0.000674 -0.004252 3.67642 24.58228 19.84141 -0.005401 -0.008776 0.013887 ----------------------------------------------------------------------------------- total drift: -0.028781 -0.031356 0.033746 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4249424033 eV energy without entropy= -1372.4249424033 energy(sigma->0) = -1372.42494240 d Force = 0.1683817E-02[ 0.114E-02, 0.223E-02] d Energy = 0.1671921E-02 0.119E-04 d Force = 0.1171689E+02[ 0.117E+02, 0.117E+02] d Ewald = 0.1171690E+02-0.357E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001672 1 .order -0.001684 -0.002232 -0.001136 (g-gl).g = 0.104E-01 g.g = 0.101E-01 gl.gl = 0.139E-01 g(Force) = 0.101E-01 g(Stress)= 0.000E+00 ortho =-0.100E-02 gamma = 0.74857 trial = 0.23848 opt step = 0.48546 (harmonic = 0.48546) maximal distance =0.00349258 next E = -1372.425542 (d E = -0.00227) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5489906E-03 (-0.4626083E-01) number of electron 1119.9999995 magnetization augmentation part 70.0745044 magnetization free energy = -0.135169657404E+04 energy without entropy= -0.135169657404E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1015294E-02 (-0.1155696E-02) number of electron 1119.9999995 magnetization augmentation part 70.0740863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9708 0.9708 free energy = -0.135169758934E+04 energy without entropy= -0.135169758934E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.6856935E-04 (-0.2552207E-04) number of electron 1119.9999995 magnetization augmentation part 70.0742679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 1.0563 1.7232 free energy = -0.135169752077E+04 energy without entropy= -0.135169752077E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1714342E-04 (-0.1751093E-04) number of electron 1119.9999995 magnetization augmentation part 70.0742983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 1.9991 0.9701 0.9701 free energy = -0.135169750363E+04 energy without entropy= -0.135169750363E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2660963E-06 (-0.2998796E-05) number of electron 1119.9999995 magnetization augmentation part 70.0742983 magnetization free energy = -0.135169750389E+04 energy without entropy= -0.135169750389E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3168 2 -42.6873 3 -43.3168 4 -42.7415 5 -42.8510 6 -42.8445 7 -42.6783 8 -42.6873 9 -42.5689 10 -42.7415 11 -42.8510 12 -42.9093 13 -42.8445 14 -42.6783 15 -42.5689 16 -42.9093 17 -98.0344 18 -98.7431 19 -98.6828 20 -98.1453 21 -98.0344 22 -98.4773 23 -98.7515 24 -98.7431 25 -98.6828 26 -98.1453 27 -98.6121 28 -98.4773 29 -98.7515 30 -98.4857 31 -98.6121 32 -98.4857 33 -77.6322 34 -77.8562 35 -77.8614 36 -77.1866 37 -78.8142 38 -77.6322 39 -78.0544 40 -78.4258 41 -78.2637 42 -78.4227 43 -77.6801 44 -78.2465 45 -78.3246 46 -77.4721 47 -78.3425 48 -77.9879 49 -77.9759 50 -77.8562 51 -78.2095 52 -78.3287 53 -77.8614 54 -78.1317 55 -78.5045 56 -78.2791 57 -78.2718 58 -77.8135 59 -77.1866 60 -77.7941 61 -78.0690 62 -78.5188 63 -78.5639 64 -78.8177 65 -78.6457 66 -78.8205 67 -78.4169 68 -78.1744 69 -78.8142 70 -78.7550 71 -79.1447 72 -78.5412 73 -78.6676 74 -78.8795 75 -78.1820 76 -78.0544 77 -78.4258 78 -78.0791 79 -78.2637 80 -78.4227 81 -77.6801 82 -78.2507 83 -78.2465 84 -78.3246 85 -77.4721 86 -78.1278 87 -78.3425 88 -77.9879 89 -77.9759 90 -78.1227 91 -78.2095 92 -78.3287 93 -78.0977 94 -78.1317 95 -78.5045 96 -78.1971 97 -78.2791 98 -78.2718 99 -77.8135 100 -78.1137 101 -77.7941 102 -78.0690 103 -77.8263 104 -78.5188 105 -78.8263 106 -78.1348 107 -78.9009 108 -78.5639 109 -78.8177 110 -78.6457 111 -78.7427 112 -78.8205 113 -78.4169 114 -78.1744 115 -78.8246 116 -78.7550 117 -79.1447 118 -79.2251 119 -78.5412 120 -78.6676 121 -78.8795 122 -78.6668 123 -78.1820 124 -78.5852 125 -78.0791 126 -78.2507 127 -78.1278 128 -78.1227 129 -78.0977 130 -78.1971 131 -78.1137 132 -77.8263 133 -78.8263 134 -78.1348 135 -78.9009 136 -78.7427 137 -78.8246 138 -79.2251 139 -78.6668 140 -78.5852 141 -42.5736 142 -42.1012 143 -41.8422 144 -42.1693 145 -41.8347 146 -42.0973 147 -41.4766 148 -41.5792 149 -42.3342 150 -42.4332 151 -41.9468 152 -41.8500 153 -41.7972 154 -42.1935 155 -41.7753 156 -41.2615 157 -42.5736 158 -42.0462 159 -42.3660 160 -42.1012 161 -42.0419 162 -42.3983 163 -41.5473 164 -42.1248 165 -42.8369 166 -42.1204 167 -42.0742 168 -41.8198 169 -41.6552 170 -42.3059 171 -41.8422 172 -42.6261 173 -42.1693 174 -42.2533 175 -41.3602 176 -43.0517 177 -41.5578 178 -40.9184 179 -41.8347 180 -42.0973 181 -41.4766 182 -41.8289 183 -41.5792 184 -42.3342 185 -42.4332 186 -42.3039 187 -41.9468 188 -41.8500 189 -41.7972 190 -42.1883 191 -42.1935 192 -41.7753 193 -41.2615 194 -41.7042 195 -42.0462 196 -42.3660 197 -42.6954 198 -42.0419 199 -42.3983 200 -42.8517 201 -41.5473 202 -42.1248 203 -42.8369 204 -42.2122 205 -42.1204 206 -42.0742 207 -41.8198 208 -41.9359 209 -41.6552 210 -42.1967 211 -42.3059 212 -42.1985 213 -42.6261 214 -42.2533 215 -41.3602 216 -43.0517 217 -41.5578 218 -40.9184 219 -41.8289 220 -42.3039 221 -42.1883 222 -41.7042 223 -42.6954 224 -42.8517 225 -42.2122 226 -41.9359 227 -42.1967 228 -42.1985 229 -39.1426 230 -38.5341 231 -38.7544 232 -38.6626 233 -38.8203 234 -39.1426 235 -38.9781 236 -38.5341 237 -38.7680 238 -38.7544 239 -38.6626 240 -38.8203 241 -38.7983 242 -38.9781 243 -38.7680 244 -38.7983 245 -96.5091 246 -96.3130 247 -97.0111 248 -96.6544 249 -96.7384 250 -96.5091 251 -97.3691 252 -96.3130 253 -97.2318 254 -97.0111 255 -96.6544 256 -96.7384 257 -96.1909 258 -97.3691 259 -97.2318 260 -96.1909 E-fermi : -3.4405 XC(G=0): -4.1956 alpha+bet : -3.4415 Fermi energy: -3.4405422870 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8494 2.00000 2 -31.8494 2.00000 3 -31.7004 2.00000 4 -31.7004 2.00000 5 -31.5491 2.00000 6 -31.5491 2.00000 7 -31.5258 2.00000 8 -31.5258 2.00000 9 -31.5025 2.00000 10 -31.5025 2.00000 11 -31.4809 2.00000 12 -31.4809 2.00000 13 -31.3818 2.00000 14 -31.3818 2.00000 15 -31.2547 2.00000 16 -31.2547 2.00000 17 -27.1682 2.00000 18 -27.1682 2.00000 19 -27.1528 2.00000 20 -27.1528 2.00000 21 -27.0257 2.00000 22 -27.0257 2.00000 23 -26.9738 2.00000 24 -26.9738 2.00000 25 -26.9082 2.00000 26 -26.9082 2.00000 27 -26.8200 2.00000 28 -26.8200 2.00000 29 -26.5030 2.00000 30 -26.5029 2.00000 31 -26.3789 2.00000 32 -26.3789 2.00000 33 -23.8990 2.00000 34 -23.8990 2.00000 35 -23.7694 2.00000 36 -23.7694 2.00000 37 -23.6536 2.00000 38 -23.6536 2.00000 39 -23.6176 2.00000 40 -23.6174 2.00000 41 -23.6000 2.00000 42 -23.5993 2.00000 43 -23.4858 2.00000 44 -23.4855 2.00000 45 -23.4596 2.00000 46 -23.4588 2.00000 47 -23.4384 2.00000 48 -23.4379 2.00000 49 -23.4173 2.00000 50 -23.4159 2.00000 51 -23.3711 2.00000 52 -23.3710 2.00000 53 -23.3315 2.00000 54 -23.3307 2.00000 55 -23.3152 2.00000 56 -23.3149 2.00000 57 -23.2987 2.00000 58 -23.2982 2.00000 59 -23.2666 2.00000 60 -23.2659 2.00000 61 -23.1970 2.00000 62 -23.1967 2.00000 63 -23.1854 2.00000 64 -23.1851 2.00000 65 -23.1814 2.00000 66 -23.1811 2.00000 67 -23.1505 2.00000 68 -23.1497 2.00000 69 -23.0915 2.00000 70 -23.0911 2.00000 71 -22.9709 2.00000 72 -22.9707 2.00000 73 -22.9629 2.00000 74 -22.9624 2.00000 75 -22.9510 2.00000 76 -22.9503 2.00000 77 -22.9272 2.00000 78 -22.9270 2.00000 79 -22.8959 2.00000 80 -22.8959 2.00000 81 -22.8741 2.00000 82 -22.8738 2.00000 83 -22.8618 2.00000 84 -22.8615 2.00000 85 -22.8351 2.00000 86 -22.8351 2.00000 87 -22.8144 2.00000 88 -22.8142 2.00000 89 -22.7767 2.00000 90 -22.7767 2.00000 91 -22.7568 2.00000 92 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-.817E+02 -.313E-12 -.320E-11 -.159E-10 -.189E+03 0.897E+02 0.821E+02 -.609E-02 -.195E-01 -.314E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.29377 15.12513 10.31644 -0.013253 0.039568 0.000786 -0.39591 6.26968 12.67976 -0.007082 -0.008843 -0.007109 2.34833 2.39218 10.31644 -0.013253 0.039568 0.000786 1.54983 10.10929 15.99335 -0.005312 0.018553 -0.027594 5.81706 15.37353 9.78482 -0.009845 -0.012164 0.010009 8.53217 7.55404 18.84263 0.009095 0.002545 0.018838 3.72567 12.77779 12.82353 0.009267 -0.019513 -0.005239 -1.45047 19.00264 12.67976 -0.007082 -0.008843 -0.007109 8.14247 13.93992 18.88161 0.006835 0.003361 0.008502 0.49527 22.84225 15.99335 -0.005312 0.018553 -0.027594 6.87162 2.64058 9.78482 -0.009845 -0.012164 0.010009 6.25898 10.20214 15.96502 0.014980 -0.013135 0.002230 7.47762 20.28699 18.84263 0.009095 0.002545 0.018838 4.78022 0.04483 12.82353 0.009267 -0.019513 -0.005239 9.19703 1.20697 18.88161 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1.05644 8.51174 11.80242 -0.001301 -0.008303 0.009646 6.70763 17.02556 13.83648 -0.002050 0.003804 -0.006148 0.64555 1.11394 21.18118 0.014494 0.028150 -0.017310 1.17606 8.33753 13.35592 0.006918 0.008233 0.006515 6.30623 16.94767 12.31459 0.003358 0.000642 0.003530 0.97853 2.53508 20.61407 -0.008836 -0.015384 0.018048 2.10491 8.21484 8.95966 -0.001070 0.003262 -0.002485 2.58253 7.18271 7.86487 0.005349 0.000177 0.001536 0.58814 24.32134 11.65757 -0.003916 0.008263 0.005175 5.77211 14.26600 13.76329 -0.001953 0.003739 0.005647 0.24929 24.47087 13.18067 0.012921 0.002441 -0.028946 6.29836 12.78487 13.73966 0.008596 -0.006955 0.011386 5.09465 19.34050 18.43977 -0.007722 -0.001794 -0.009578 -0.01933 21.40076 20.02080 0.009462 0.003997 -0.017615 5.00798 20.94439 18.48265 -0.007442 -0.002578 0.036741 0.37206 19.80899 19.85507 0.002968 -0.000769 0.008214 5.90521 19.85997 11.26171 0.007977 0.007297 0.009380 1.84657 5.51372 14.06081 -0.006745 -0.028196 -0.004417 6.13324 13.11129 20.45367 -0.004234 0.000482 0.005089 0.66818 14.92525 17.75429 -0.000230 -0.015678 0.003670 6.62859 21.13791 11.85964 -0.008177 0.003109 -0.002958 1.09565 4.19375 13.62358 0.005483 -0.003233 -0.000416 6.54844 14.62456 20.92242 -0.004006 0.007773 0.002805 -0.15871 14.31440 16.53515 0.004220 -0.004587 0.005361 1.61539 20.51496 16.66238 0.002697 -0.015138 -0.008477 6.03320 4.92565 8.80942 -0.008107 -0.007359 -0.000753 1.57590 18.14430 19.72327 0.004990 0.000179 -0.007888 4.29996 9.37968 17.50377 -0.005760 -0.019568 0.007401 0.86097 21.11560 17.92607 0.009364 0.000831 -0.015931 7.43984 4.57538 8.26654 0.038533 -0.000749 -0.012824 0.37951 18.01058 20.68333 0.019328 -0.001251 0.014986 5.14971 10.33340 18.43031 0.015775 0.003129 -0.017097 6.47684 23.45931 13.40174 0.006043 -0.011868 -0.005186 0.03797 2.43836 11.26815 0.007701 0.008368 -0.000613 -0.44870 11.63499 15.40083 -0.020077 -0.015078 -0.007791 4.96194 23.63112 13.59660 -0.023502 -0.002145 0.013631 0.87072 1.73237 12.45174 0.003855 0.008206 -0.009991 0.75003 12.60775 15.11321 -0.016944 0.007194 -0.011243 0.00188 21.24470 11.80242 -0.001301 -0.008303 0.009646 7.76219 4.29260 13.83648 -0.002050 0.003804 -0.006148 -0.40901 13.84689 21.18118 0.014494 0.028150 -0.017310 6.64005 14.57180 16.76008 0.006294 -0.008799 0.004178 0.12150 21.07048 13.35592 0.006918 0.008233 0.006515 7.36079 4.21472 12.31459 0.003358 0.000642 0.003530 -0.07603 15.26804 20.61407 -0.008836 -0.015384 0.018048 6.26541 13.06041 17.01013 0.000184 -0.016355 -0.009061 1.05035 20.94780 8.95966 -0.001070 0.003262 -0.002485 5.05697 17.60723 16.89835 0.006934 -0.007337 -0.001272 1.52797 19.91567 7.86487 0.005349 0.000177 0.001536 3.61348 18.10181 17.27775 -0.014409 0.013338 0.000939 6.82666 1.53305 13.76329 -0.001953 0.003739 0.005647 7.35292 0.05192 13.73966 0.008596 -0.006955 0.011386 6.14921 6.60754 18.43977 -0.007722 -0.001794 -0.009578 1.03523 8.66780 20.02080 0.009462 0.003997 -0.017615 6.06254 8.21143 18.48265 -0.007442 -0.002578 0.036741 1.42662 7.07604 19.85507 0.002968 -0.000769 0.008214 1.72274 2.19229 17.75429 -0.000230 -0.015678 0.003670 0.89585 1.58145 16.53515 0.004220 -0.004587 0.005361 3.24540 22.11264 17.50377 -0.005760 -0.019568 0.007401 4.09515 23.06636 18.43031 0.015775 0.003129 -0.017097 -1.50326 24.36794 15.40083 -0.020077 -0.015078 -0.007791 -0.30453 25.34071 15.11321 -0.016944 0.007194 -0.011243 7.69461 1.83885 16.76008 0.006294 -0.008799 0.004178 7.31996 0.32745 17.01013 0.000184 -0.016355 -0.009061 6.11153 4.87427 16.89835 0.006934 -0.007337 -0.001272 4.66804 5.36886 17.27775 -0.014409 0.013338 0.000939 8.83113 7.92860 9.20465 0.006086 0.000765 -0.003772 4.73096 9.94250 10.30000 0.002953 0.000432 0.006868 5.81836 6.65473 14.13086 0.002514 -0.001201 -0.005687 1.88234 19.03445 11.15591 0.002652 -0.001508 -0.000315 5.85647 2.64095 18.82201 0.007798 -0.008132 0.003617 7.77657 20.66155 9.20465 0.006086 0.000765 -0.003772 -0.78046 17.41748 16.68570 0.010463 -0.001949 -0.004402 3.67640 22.67545 10.30000 0.002953 0.000432 0.006868 2.80485 15.69927 15.35843 -0.000289 0.007258 0.001817 4.76380 19.38769 14.13086 0.002514 -0.001201 -0.005687 2.93690 6.30149 11.15591 0.002652 -0.001508 -0.000315 4.80192 15.37390 18.82201 0.007798 -0.008132 0.003617 1.90851 12.66078 19.00391 0.003697 0.002546 0.018217 0.27410 4.68452 16.68570 0.010463 -0.001949 -0.004402 3.85941 2.96632 15.35843 -0.000289 0.007258 0.001817 0.85395 25.39374 19.00391 0.003697 0.002546 0.018217 1.62521 9.72968 10.34235 0.003445 0.000101 -0.002652 7.71463 10.31098 11.24576 -0.003704 0.003046 0.002516 3.03907 6.03694 15.67198 0.014905 0.002790 -0.003732 4.65757 19.67721 9.63594 -0.000409 -0.004805 0.002559 2.90357 3.58025 18.39546 -0.007592 -0.001253 -0.006131 0.57065 22.46263 10.34235 0.003445 0.000101 -0.002652 5.96365 16.20931 15.57440 -0.000932 -0.009192 -0.005491 6.66007 23.04393 11.24576 -0.003704 0.003046 0.002516 -0.16252 14.95678 14.53770 -0.000978 -0.000528 -0.001061 1.98451 18.76990 15.67198 0.014905 0.002790 -0.003732 5.71213 6.94426 9.63594 -0.000409 -0.004805 0.002559 1.84901 16.31320 18.39546 -0.007592 -0.001253 -0.006131 4.73070 11.84877 19.84244 -0.004797 -0.009371 0.012561 7.01821 3.47636 15.57440 -0.000932 -0.009192 -0.005491 0.89204 2.22382 14.53770 -0.000978 -0.000528 -0.001061 3.67614 24.58173 19.84244 -0.004797 -0.009371 0.012561 ----------------------------------------------------------------------------------- total drift: -0.013600 -0.027620 0.046970 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4255144045 eV energy without entropy= -1372.4255144045 energy(sigma->0) = -1372.42551440 d Force = 0.5915400E-03[ 0.703E-05, 0.118E-02] d Energy = 0.5720012E-03 0.195E-04 d Force = 0.1213887E+02[ 0.121E+02, 0.121E+02] d Ewald = 0.1213887E+02-0.134E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1490344E-02 (-0.2327718E-01) number of electron 1119.9999994 magnetization augmentation part 70.0736828 magnetization free energy = -0.135169899397E+04 energy without entropy= -0.135169899397E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5060241E-03 (-0.6214007E-03) number of electron 1119.9999994 magnetization augmentation part 70.0742339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9767 0.9767 free energy = -0.135169949999E+04 energy without entropy= -0.135169949999E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4402842E-04 (-0.1779520E-04) number of electron 1119.9999994 magnetization augmentation part 70.0738740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 1.0346 1.7053 free energy = -0.135169945597E+04 energy without entropy= -0.135169945597E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.7996219E-05 (-0.1227220E-04) number of electron 1119.9999994 magnetization augmentation part 70.0736448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 2.0640 0.9639 0.9639 free energy = -0.135169944797E+04 energy without entropy= -0.135169944797E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.9065407E-06 (-0.1692383E-05) number of electron 1119.9999994 magnetization augmentation part 70.0736448 magnetization free energy = -0.135169944706E+04 energy without entropy= -0.135169944706E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3186 2 -42.6878 3 -43.3186 4 -42.7417 5 -42.8538 6 -42.8441 7 -42.6783 8 -42.6878 9 -42.5681 10 -42.7417 11 -42.8538 12 -42.9085 13 -42.8441 14 -42.6783 15 -42.5681 16 -42.9085 17 -98.0360 18 -98.7431 19 -98.6861 20 -98.1452 21 -98.0360 22 -98.4791 23 -98.7521 24 -98.7431 25 -98.6861 26 -98.1452 27 -98.6117 28 -98.4791 29 -98.7521 30 -98.4855 31 -98.6117 32 -98.4855 33 -77.6428 34 -77.8556 35 -77.8649 36 -77.1787 37 -78.8182 38 -77.6428 39 -78.0569 40 -78.4273 41 -78.2616 42 -78.4219 43 -77.6779 44 -78.2494 45 -78.3295 46 -77.4717 47 -78.3406 48 -77.9913 49 -77.9711 50 -77.8556 51 -78.2141 52 -78.3262 53 -77.8649 54 -78.1300 55 -78.5083 56 -78.2798 57 -78.2757 58 -77.8174 59 -77.1787 60 -77.7939 61 -78.0697 62 -78.5196 63 -78.5650 64 -78.8182 65 -78.6451 66 -78.8201 67 -78.4182 68 -78.1697 69 -78.8182 70 -78.7553 71 -79.1453 72 -78.5413 73 -78.6692 74 -78.8775 75 -78.1834 76 -78.0569 77 -78.4273 78 -78.0796 79 -78.2616 80 -78.4219 81 -77.6779 82 -78.2504 83 -78.2494 84 -78.3295 85 -77.4717 86 -78.1247 87 -78.3406 88 -77.9913 89 -77.9711 90 -78.1227 91 -78.2141 92 -78.3262 93 -78.0987 94 -78.1300 95 -78.5083 96 -78.1928 97 -78.2798 98 -78.2757 99 -77.8174 100 -78.1144 101 -77.7939 102 -78.0697 103 -77.8276 104 -78.5196 105 -78.8268 106 -78.1347 107 -78.9005 108 -78.5650 109 -78.8182 110 -78.6451 111 -78.7416 112 -78.8201 113 -78.4182 114 -78.1697 115 -78.8232 116 -78.7553 117 -79.1453 118 -79.2253 119 -78.5413 120 -78.6692 121 -78.8775 122 -78.6662 123 -78.1834 124 -78.5855 125 -78.0796 126 -78.2504 127 -78.1247 128 -78.1227 129 -78.0987 130 -78.1928 131 -78.1144 132 -77.8276 133 -78.8268 134 -78.1347 135 -78.9005 136 -78.7416 137 -78.8232 138 -79.2253 139 -78.6662 140 -78.5855 141 -42.5809 142 -42.1082 143 -41.8415 144 -42.1735 145 -41.8388 146 -42.1007 147 -41.4760 148 -41.5792 149 -42.3319 150 -42.4307 151 -41.9428 152 -41.8563 153 -41.7908 154 -42.1986 155 -41.7723 156 -41.2618 157 -42.5809 158 -42.0451 159 -42.3658 160 -42.1082 161 -42.0421 162 -42.4004 163 -41.5508 164 -42.1274 165 -42.8404 166 -42.1160 167 -42.0766 168 -41.8153 169 -41.6565 170 -42.3069 171 -41.8415 172 -42.6270 173 -42.1735 174 -42.2536 175 -41.3584 176 -43.0562 177 -41.5583 178 -40.9224 179 -41.8388 180 -42.1007 181 -41.4760 182 -41.8237 183 -41.5792 184 -42.3319 185 -42.4307 186 -42.3007 187 -41.9428 188 -41.8563 189 -41.7908 190 -42.1861 191 -42.1986 192 -41.7723 193 -41.2618 194 -41.7052 195 -42.0451 196 -42.3658 197 -42.6969 198 -42.0421 199 -42.4004 200 -42.8521 201 -41.5508 202 -42.1274 203 -42.8404 204 -42.2164 205 -42.1160 206 -42.0766 207 -41.8153 208 -41.9327 209 -41.6565 210 -42.1980 211 -42.3069 212 -42.1967 213 -42.6270 214 -42.2536 215 -41.3584 216 -43.0562 217 -41.5583 218 -40.9224 219 -41.8237 220 -42.3007 221 -42.1861 222 -41.7052 223 -42.6969 224 -42.8521 225 -42.2164 226 -41.9327 227 -42.1980 228 -42.1967 229 -39.1442 230 -38.5345 231 -38.7549 232 -38.6643 233 -38.8202 234 -39.1442 235 -38.9785 236 -38.5345 237 -38.7682 238 -38.7549 239 -38.6643 240 -38.8202 241 -38.7974 242 -38.9785 243 -38.7682 244 -38.7974 245 -96.5087 246 -96.3147 247 -97.0116 248 -96.6548 249 -96.7381 250 -96.5087 251 -97.3685 252 -96.3147 253 -97.2330 254 -97.0116 255 -96.6548 256 -96.7381 257 -96.1890 258 -97.3685 259 -97.2330 260 -96.1890 E-fermi : -3.4410 XC(G=0): -4.1939 alpha+bet : -3.4415 Fermi energy: -3.4410214579 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8509 2.00000 2 -31.8509 2.00000 3 -31.7008 2.00000 4 -31.7008 2.00000 5 -31.5489 2.00000 6 -31.5489 2.00000 7 -31.5249 2.00000 8 -31.5249 2.00000 9 -31.5026 2.00000 10 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8.80922 -0.017181 0.007130 0.005501 2.63060 5.41163 19.72291 -0.000086 0.004942 -0.000169 1.91564 8.38252 17.92528 0.000062 -0.003057 -0.002000 6.38573 17.30847 8.26649 0.023678 -0.006592 -0.008708 1.43473 5.27797 20.68345 0.010512 -0.009297 0.018795 8.59291 0.56989 10.64986 0.009530 0.010844 0.001084 7.53076 10.72575 13.40143 0.004908 -0.011397 -0.003296 -1.01654 15.17175 11.26804 0.010837 0.008514 0.000193 7.03874 0.26631 10.59976 0.001623 0.012850 -0.008127 6.01599 10.89818 13.59714 -0.019406 -0.001238 0.015660 -0.18382 14.46576 12.45174 0.005676 0.008548 -0.004347 1.05628 8.51156 11.80273 -0.000663 -0.003562 0.003518 6.70753 17.02574 13.83656 -0.003566 0.000665 -0.001060 0.64579 1.11407 21.18110 0.005410 0.019277 -0.001009 1.17679 8.33739 13.35610 0.002072 0.000822 -0.005810 6.30620 16.94763 12.31469 0.002973 -0.000928 0.002203 0.97860 2.53531 20.61427 -0.009048 -0.020104 0.018084 2.10490 8.21487 8.95972 -0.000773 0.004455 -0.001865 2.58294 7.18278 7.86507 0.004194 0.000421 0.002929 0.58814 24.32162 11.65711 -0.002562 0.010977 0.009245 5.77212 14.26578 13.76365 -0.002014 0.004631 0.006471 0.24925 24.47088 13.18008 0.007961 -0.003480 -0.019540 6.29866 12.78478 13.73960 0.006923 -0.005952 0.010894 5.09500 19.33965 18.44015 -0.006840 0.000962 -0.007076 -0.01892 21.40112 20.02039 0.013424 0.018886 -0.005509 5.00746 20.94336 18.48373 -0.006412 -0.001995 0.037194 0.37206 19.80975 19.85518 0.008618 -0.008432 0.013795 5.90524 19.85976 11.26182 0.001305 0.004335 0.001788 1.84631 5.51330 14.06093 -0.000440 -0.023830 0.001883 6.13290 13.11129 20.45346 -0.005531 -0.003013 0.003921 0.66847 14.92585 17.75446 -0.006172 -0.024975 0.003012 6.62843 21.13762 11.85990 -0.008018 0.000666 -0.003667 1.09516 4.19343 13.62393 0.007501 0.005787 -0.003464 6.54812 14.62440 20.92214 -0.000418 0.002200 0.000197 -0.15834 14.31453 16.53537 0.005461 -0.007759 0.014358 1.61577 20.51507 16.66174 0.000131 -0.003414 -0.001534 6.03340 4.92571 8.80922 -0.017181 0.007130 0.005501 1.57604 18.14458 19.72291 -0.000086 0.004942 -0.000169 4.29951 9.38000 17.50405 -0.002777 -0.017991 0.009275 0.86108 21.11547 17.92528 0.000062 -0.003057 -0.002000 7.44029 4.57551 8.26649 0.023678 -0.006592 -0.008708 0.38017 18.01093 20.68345 0.010512 -0.009297 0.018795 5.15027 10.33354 18.43007 0.012762 0.006049 -0.012223 6.47620 23.45871 13.40143 0.004908 -0.011397 -0.003296 0.03802 2.43879 11.26804 0.010837 0.008514 0.000193 -0.44969 11.63454 15.39977 -0.021481 -0.014824 -0.006262 4.96143 23.63114 13.59714 -0.019406 -0.001238 0.015660 0.87074 1.73281 12.45174 0.005676 0.008548 -0.004347 0.74844 12.60804 15.11208 -0.017270 0.007611 -0.010433 0.00172 21.24452 11.80273 -0.000663 -0.003562 0.003518 7.76209 4.29279 13.83656 -0.003566 0.000665 -0.001060 -0.40877 13.84702 21.18110 0.005410 0.019277 -0.001009 6.64025 14.57146 16.75953 0.003598 0.002741 -0.006817 0.12223 21.07035 13.35610 0.002072 0.000822 -0.005810 7.36076 4.21467 12.31469 0.002973 -0.000928 0.002203 -0.07596 15.26827 20.61427 -0.009048 -0.020104 0.018084 6.26576 13.06003 17.00993 0.001606 -0.010870 -0.008679 1.05035 20.94782 8.95972 -0.000773 0.004455 -0.001865 5.05656 17.60778 16.89796 0.010097 -0.009513 -0.003234 1.52838 19.91573 7.86507 0.004194 0.000421 0.002929 3.61330 18.10259 17.27725 -0.009999 0.012645 0.003922 6.82668 1.53282 13.76365 -0.002014 0.004631 0.006471 7.35322 0.05182 13.73960 0.006923 -0.005952 0.010894 6.14956 6.60670 18.44015 -0.006840 0.000962 -0.007076 1.03564 8.66816 20.02039 0.013424 0.018886 -0.005509 6.06202 8.21040 18.48373 -0.006412 -0.001995 0.037194 1.42662 7.07680 19.85518 0.008618 -0.008432 0.013795 1.72303 2.19290 17.75446 -0.006172 -0.024975 0.003012 0.89621 1.58157 16.53537 0.005461 -0.007759 0.014358 3.24495 22.11296 17.50405 -0.002777 -0.017991 0.009275 4.09571 23.06650 18.43007 0.012762 0.006049 -0.012223 -1.50425 24.36749 15.39977 -0.021481 -0.014824 -0.006262 -0.30612 25.34100 15.11208 -0.017270 0.007611 -0.010433 7.69481 1.83851 16.75953 0.003598 0.002741 -0.006817 7.32032 0.32708 17.00993 0.001606 -0.010870 -0.008679 6.11112 4.87482 16.89796 0.010097 -0.009513 -0.003234 4.66786 5.36963 17.27725 -0.009999 0.012645 0.003922 8.83127 7.92881 9.20451 0.005984 0.000837 -0.003505 4.73116 9.94249 10.30017 0.002291 0.001323 0.006052 5.81823 6.65493 14.13033 0.001899 -0.002318 -0.006361 1.88233 19.03448 11.15583 0.002882 -0.001437 0.000400 5.85677 2.64114 18.82152 0.007603 -0.007367 0.003793 7.77671 20.66177 9.20451 0.005984 0.000837 -0.003505 -0.78014 17.41763 16.68564 0.009989 -0.001065 -0.004318 3.67661 22.67544 10.30017 0.002291 0.001323 0.006052 2.80491 15.69909 15.35842 -0.000482 0.007249 0.001331 4.76367 19.38788 14.13033 0.001899 -0.002318 -0.006361 2.93689 6.30152 11.15583 0.002882 -0.001437 0.000400 4.80221 15.37410 18.82152 0.007603 -0.007367 0.003793 1.90845 12.66045 19.00433 0.003410 0.001696 0.017428 0.27442 4.68467 16.68564 0.009989 -0.001065 -0.004318 3.85947 2.96614 15.35842 -0.000482 0.007249 0.001331 0.85389 25.39341 19.00433 0.003410 0.001696 0.017428 1.62535 9.72979 10.34237 0.003302 0.000140 -0.002663 7.71480 10.31037 11.24613 -0.004098 0.004065 0.003150 3.03962 6.03703 15.67134 0.013948 0.004216 -0.002342 4.65764 19.67727 9.63609 -0.001299 -0.004596 0.002022 2.90366 3.58110 18.39498 -0.008530 -0.002992 -0.007403 0.57079 22.46275 10.34237 0.003302 0.000140 -0.002663 5.96349 16.20925 15.57444 -0.000423 -0.008216 -0.006540 6.66024 23.04333 11.24613 -0.004098 0.004065 0.003150 -0.16265 14.95641 14.53745 -0.001113 -0.000659 0.000776 1.98506 18.76999 15.67134 0.013948 0.004216 -0.002342 5.71220 6.94431 9.63609 -0.001299 -0.004596 0.002022 1.84910 16.31405 18.39498 -0.008530 -0.002992 -0.007403 4.73046 11.84830 19.84325 -0.004639 -0.008706 0.012144 7.01805 3.47630 15.57444 -0.000423 -0.008216 -0.006540 0.89191 2.22346 14.53745 -0.001113 -0.000659 0.000776 3.67590 24.58126 19.84325 -0.004639 -0.008706 0.012144 ----------------------------------------------------------------------------------- total drift: -0.018877 -0.013701 0.041304 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4269780105 eV energy without entropy= -1372.4269780105 energy(sigma->0) = -1372.42697801 d Force = 0.1474242E-02[ 0.103E-02, 0.191E-02] d Energy = 0.1463606E-02 0.106E-04 d Force = 0.1073010E+02[ 0.107E+02, 0.107E+02] d Ewald = 0.1073010E+02-0.632E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001464 1 .order -0.001474 -0.001914 -0.001035 (g-gl).g = 0.535E-02 g.g = 0.663E-02 gl.gl = 0.101E-01 g(Force) = 0.663E-02 g(Stress)= 0.000E+00 ortho = 0.284E-04 gamma = 0.52894 trial = 0.28787 opt step = 0.62701 (harmonic = 0.62701) maximal distance =0.00249565 next E = -1372.427598 (d E = -0.00208) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5350302E-03 (-0.3232064E-01) number of electron 1119.9999993 magnetization augmentation part 70.0730972 magnetization free energy = -0.135169998300E+04 energy without entropy= -0.135169998300E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7012388E-03 (-0.8605829E-03) number of electron 1119.9999993 magnetization augmentation part 70.0737707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9818 0.9818 free energy = -0.135170068424E+04 energy without entropy= -0.135170068424E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6429967E-04 (-0.2455403E-04) number of electron 1119.9999993 magnetization augmentation part 70.0733321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 1.0288 1.7256 free energy = -0.135170061994E+04 energy without entropy= -0.135170061994E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1467990E-04 (-0.1708045E-04) number of electron 1119.9999993 magnetization augmentation part 70.0730556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 2.0795 0.9633 0.9633 free energy = -0.135170060526E+04 energy without entropy= -0.135170060526E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.2441579E-05 (-0.2528904E-05) number of electron 1119.9999993 magnetization augmentation part 70.0730556 magnetization free energy = -0.135170060282E+04 energy without entropy= -0.135170060282E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3210 2 -42.6886 3 -43.3210 4 -42.7412 5 -42.8575 6 -42.8435 7 -42.6780 8 -42.6886 9 -42.5682 10 -42.7412 11 -42.8575 12 -42.9076 13 -42.8435 14 -42.6780 15 -42.5682 16 -42.9076 17 -98.0373 18 -98.7429 19 -98.6900 20 -98.1453 21 -98.0373 22 -98.4807 23 -98.7532 24 -98.7429 25 -98.6900 26 -98.1453 27 -98.6112 28 -98.4807 29 -98.7532 30 -98.4851 31 -98.6112 32 -98.4851 33 -77.6546 34 -77.8545 35 -77.8686 36 -77.1691 37 -78.8227 38 -77.6546 39 -78.0595 40 -78.4292 41 -78.2594 42 -78.4214 43 -77.6756 44 -78.2524 45 -78.3354 46 -77.4718 47 -78.3384 48 -77.9954 49 -77.9659 50 -77.8545 51 -78.2191 52 -78.3236 53 -77.8686 54 -78.1276 55 -78.5130 56 -78.2804 57 -78.2803 58 -77.8223 59 -77.1691 60 -77.7934 61 -78.0708 62 -78.5202 63 -78.5660 64 -78.8190 65 -78.6449 66 -78.8194 67 -78.4198 68 -78.1646 69 -78.8227 70 -78.7553 71 -79.1462 72 -78.5411 73 -78.6714 74 -78.8761 75 -78.1848 76 -78.0595 77 -78.4292 78 -78.0799 79 -78.2594 80 -78.4214 81 -77.6756 82 -78.2501 83 -78.2524 84 -78.3354 85 -77.4718 86 -78.1213 87 -78.3384 88 -77.9954 89 -77.9659 90 -78.1227 91 -78.2191 92 -78.3236 93 -78.1000 94 -78.1276 95 -78.5130 96 -78.1878 97 -78.2804 98 -78.2803 99 -77.8223 100 -78.1152 101 -77.7934 102 -78.0708 103 -77.8293 104 -78.5202 105 -78.8275 106 -78.1345 107 -78.9001 108 -78.5660 109 -78.8190 110 -78.6449 111 -78.7408 112 -78.8194 113 -78.4198 114 -78.1646 115 -78.8217 116 -78.7553 117 -79.1462 118 -79.2254 119 -78.5411 120 -78.6714 121 -78.8761 122 -78.6658 123 -78.1848 124 -78.5858 125 -78.0799 126 -78.2501 127 -78.1213 128 -78.1227 129 -78.1000 130 -78.1878 131 -78.1152 132 -77.8293 133 -78.8275 134 -78.1345 135 -78.9001 136 -78.7408 137 -78.8217 138 -79.2254 139 -78.6658 140 -78.5858 141 -42.5894 142 -42.1163 143 -41.8402 144 -42.1779 145 -41.8436 146 -42.1050 147 -41.4758 148 -41.5790 149 -42.3294 150 -42.4284 151 -41.9375 152 -41.8639 153 -41.7838 154 -42.2040 155 -41.7689 156 -41.2629 157 -42.5894 158 -42.0436 159 -42.3658 160 -42.1163 161 -42.0421 162 -42.4031 163 -41.5542 164 -42.1307 165 -42.8455 166 -42.1103 167 -42.0798 168 -41.8111 169 -41.6576 170 -42.3078 171 -41.8402 172 -42.6278 173 -42.1779 174 -42.2538 175 -41.3564 176 -43.0610 177 -41.5590 178 -40.9273 179 -41.8436 180 -42.1050 181 -41.4758 182 -41.8183 183 -41.5790 184 -42.3294 185 -42.4284 186 -42.2976 187 -41.9375 188 -41.8639 189 -41.7838 190 -42.1834 191 -42.2040 192 -41.7689 193 -41.2629 194 -41.7065 195 -42.0436 196 -42.3658 197 -42.6981 198 -42.0421 199 -42.4031 200 -42.8521 201 -41.5542 202 -42.1307 203 -42.8455 204 -42.2217 205 -42.1103 206 -42.0798 207 -41.8111 208 -41.9293 209 -41.6576 210 -42.1997 211 -42.3078 212 -42.1947 213 -42.6278 214 -42.2538 215 -41.3564 216 -43.0610 217 -41.5590 218 -40.9273 219 -41.8183 220 -42.2976 221 -42.1834 222 -41.7065 223 -42.6981 224 -42.8521 225 -42.2217 226 -41.9293 227 -42.1997 228 -42.1947 229 -39.1459 230 -38.5338 231 -38.7556 232 -38.6662 233 -38.8204 234 -39.1459 235 -38.9793 236 -38.5338 237 -38.7686 238 -38.7556 239 -38.6662 240 -38.8204 241 -38.7967 242 -38.9793 243 -38.7686 244 -38.7967 245 -96.5078 246 -96.3163 247 -97.0122 248 -96.6552 249 -96.7382 250 -96.5078 251 -97.3681 252 -96.3163 253 -97.2346 254 -97.0122 255 -96.6552 256 -96.7382 257 -96.1870 258 -97.3681 259 -97.2346 260 -96.1870 E-fermi : -3.4411 XC(G=0): -4.1921 alpha+bet : -3.4415 Fermi energy: -3.4411090924 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8526 2.00000 2 -31.8526 2.00000 3 -31.7015 2.00000 4 -31.7015 2.00000 5 -31.5491 2.00000 6 -31.5491 2.00000 7 -31.5242 2.00000 8 -31.5242 2.00000 9 -31.5030 2.00000 10 -31.5030 2.00000 11 -31.4821 2.00000 12 -31.4821 2.00000 13 -31.3854 2.00000 14 -31.3854 2.00000 15 -31.2545 2.00000 16 -31.2545 2.00000 17 -27.1733 2.00000 18 -27.1733 2.00000 19 -27.1523 2.00000 20 -27.1523 2.00000 21 -27.0302 2.00000 22 -27.0302 2.00000 23 -26.9702 2.00000 24 -26.9702 2.00000 25 -26.9060 2.00000 26 -26.9060 2.00000 27 -26.8182 2.00000 28 -26.8182 2.00000 29 -26.4934 2.00000 30 -26.4934 2.00000 31 -26.3773 2.00000 32 -26.3773 2.00000 33 -23.8995 2.00000 34 -23.8995 2.00000 35 -23.7719 2.00000 36 -23.7719 2.00000 37 -23.6540 2.00000 38 -23.6539 2.00000 39 -23.6198 2.00000 40 -23.6196 2.00000 41 -23.5988 2.00000 42 -23.5983 2.00000 43 -23.4884 2.00000 44 -23.4881 2.00000 45 -23.4588 2.00000 46 -23.4580 2.00000 47 -23.4503 2.00000 48 -23.4499 2.00000 49 -23.4144 2.00000 50 -23.4130 2.00000 51 -23.3757 2.00000 52 -23.3756 2.00000 53 -23.3314 2.00000 54 -23.3308 2.00000 55 -23.3129 2.00000 56 -23.3127 2.00000 57 -23.2983 2.00000 58 -23.2978 2.00000 59 -23.2660 2.00000 60 -23.2654 2.00000 61 -23.1986 2.00000 62 -23.1984 2.00000 63 -23.1841 2.00000 64 -23.1840 2.00000 65 -23.1837 2.00000 66 -23.1836 2.00000 67 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-0.007573 0.014408 6.38626 17.30862 8.26644 0.006310 -0.013246 -0.004006 1.43550 5.27839 20.68358 -0.000213 -0.018987 0.023347 8.59308 0.57113 10.65022 0.022248 0.004857 0.007872 7.53000 10.72505 13.40107 0.003590 -0.010845 -0.001189 -1.01647 15.17226 11.26791 0.014852 0.008296 0.001041 7.03944 0.26648 10.59936 -0.009868 0.001057 0.000157 6.01539 10.89821 13.59779 -0.014790 -0.000150 0.017716 -0.18381 14.46627 12.45174 0.007684 0.008935 0.002059 1.05609 8.51135 11.80309 0.000110 0.002332 -0.003939 6.70742 17.02596 13.83665 -0.005428 -0.002955 0.004868 0.64607 1.11422 21.18100 -0.005354 0.008916 0.018084 1.17766 8.33723 13.35630 -0.003826 -0.007793 -0.020336 6.30617 16.94757 12.31480 0.002533 -0.002572 0.000648 0.97869 2.53558 20.61450 -0.009363 -0.025560 0.018118 2.10490 8.21489 8.95979 -0.000532 0.006031 -0.001158 2.58343 7.18286 7.86530 0.002631 0.000836 0.004502 0.58815 24.32194 11.65657 -0.001011 0.014133 0.013957 5.77213 14.26552 13.76407 -0.002174 0.005579 0.007278 0.24921 24.47090 13.17939 0.002088 -0.010130 -0.008524 6.29901 12.78466 13.73952 0.004771 -0.004608 0.010155 5.09541 19.33865 18.44061 -0.005901 0.004565 -0.004249 -0.01844 21.40155 20.01992 0.018150 0.036457 0.008560 5.00685 20.94215 18.48499 -0.005307 -0.001140 0.037392 0.37206 19.81065 19.85531 0.014935 -0.016850 0.020074 5.90528 19.85951 11.26196 -0.006722 0.000973 -0.007293 1.84600 5.51279 14.06106 0.006881 -0.018515 0.009263 6.13251 13.11128 20.45321 -0.007324 -0.007135 0.002470 0.66881 14.92656 17.75466 -0.013345 -0.035865 0.002248 6.62823 21.13728 11.86021 -0.007885 -0.001946 -0.004638 1.09458 4.19304 13.62434 0.009731 0.016261 -0.007114 6.54774 14.62421 20.92181 0.003596 -0.004301 -0.002879 -0.15791 14.31468 16.53563 0.006804 -0.011414 0.024774 1.61621 20.51521 16.66098 -0.002992 0.010269 0.006536 6.03365 4.92578 8.80898 -0.028140 0.024496 0.012871 1.57621 18.14492 19.72249 -0.006141 0.010609 0.008770 4.29898 9.38038 17.50438 0.000347 -0.016251 0.011332 0.86122 21.11532 17.92436 -0.011064 -0.007573 0.014408 7.44082 4.57567 8.26644 0.006310 -0.013246 -0.004006 0.38095 18.01134 20.68358 -0.000213 -0.018987 0.023347 5.15093 10.33371 18.42979 0.009067 0.009360 -0.006707 6.47544 23.45800 13.40107 0.003590 -0.010845 -0.001189 0.03809 2.43930 11.26791 0.014852 0.008296 0.001041 -0.45085 11.63400 15.39851 -0.022707 -0.014349 -0.004583 4.96083 23.63116 13.59779 -0.014790 -0.000150 0.017716 0.87075 1.73332 12.45174 0.007684 0.008935 0.002059 0.74656 12.60839 15.11074 -0.017704 0.007791 -0.009578 0.00154 21.24431 11.80309 0.000110 0.002332 -0.003939 7.76198 4.29301 13.83665 -0.005428 -0.002955 0.004868 -0.40849 13.84718 21.18100 -0.005354 0.008916 0.018084 6.64048 14.57106 16.75888 0.000252 0.016472 -0.020015 0.12310 21.07019 13.35630 -0.003826 -0.007793 -0.020336 7.36073 4.21462 12.31480 0.002533 -0.002572 0.000648 -0.07587 15.26854 20.61450 -0.009363 -0.025560 0.018118 6.26617 13.05959 17.00969 0.002961 -0.004497 -0.008471 1.05034 20.94785 8.95979 -0.000532 0.006031 -0.001158 5.05608 17.60842 16.89751 0.013793 -0.011938 -0.005732 1.52887 19.91581 7.86530 0.002631 0.000836 0.004502 3.61309 18.10351 17.27666 -0.005005 0.012074 0.007143 6.82669 1.53256 13.76407 -0.002174 0.005579 0.007278 7.35357 0.05171 13.73952 0.004771 -0.004608 0.010155 6.14997 6.60570 18.44061 -0.005901 0.004565 -0.004249 1.03612 8.66859 20.01992 0.018150 0.036457 0.008560 6.06140 8.20919 18.48499 -0.005307 -0.001140 0.037392 1.42662 7.07769 19.85531 0.014935 -0.016850 0.020074 1.72337 2.19361 17.75466 -0.013345 -0.035865 0.002248 0.89665 1.58172 16.53563 0.006804 -0.011414 0.024774 3.24442 22.11334 17.50438 0.000347 -0.016251 0.011332 4.09638 23.06666 18.42979 0.009067 0.009360 -0.006707 -1.50541 24.36696 15.39851 -0.022707 -0.014349 -0.004583 -0.30799 25.34134 15.11074 -0.017704 0.007791 -0.009578 7.69504 1.83810 16.75888 0.000252 0.016472 -0.020015 7.32073 0.32664 17.00969 0.002961 -0.004497 -0.008471 6.11064 4.87546 16.89751 0.013793 -0.011938 -0.005732 4.66765 5.37055 17.27666 -0.005005 0.012074 0.007143 8.83144 7.92907 9.20435 0.005661 0.001402 -0.003087 4.73141 9.94248 10.30038 0.001394 0.002420 0.005085 5.81807 6.65516 14.12972 0.001868 -0.002865 -0.006156 1.88232 19.03452 11.15573 0.003033 -0.001444 0.001155 5.85711 2.64137 18.82094 0.007376 -0.007236 0.004581 7.77688 20.66202 9.20435 0.005661 0.001402 -0.003087 -0.77977 17.41781 16.68556 0.009260 0.000002 -0.004206 3.67685 22.67543 10.30038 0.001394 0.002420 0.005085 2.80497 15.69888 15.35840 -0.000840 0.007137 0.001008 4.76351 19.38811 14.12972 0.001868 -0.002865 -0.006156 2.93688 6.30156 11.15573 0.003033 -0.001444 0.001155 4.80255 15.37433 18.82094 0.007376 -0.007236 0.004581 1.90837 12.66007 19.00483 0.003670 0.001097 0.016972 0.27479 4.68485 16.68556 0.009260 0.000002 -0.004206 3.85953 2.96592 15.35840 -0.000840 0.007137 0.001008 0.85381 25.39302 19.00483 0.003670 0.001097 0.016972 1.62552 9.72992 10.34239 0.002685 -0.000751 -0.003025 7.71500 10.30966 11.24657 -0.004471 0.004332 0.003766 3.04026 6.03714 15.67058 0.012611 0.004618 -0.000594 4.65772 19.67733 9.63627 -0.002308 -0.004915 0.001479 2.90376 3.58210 18.39441 -0.009117 -0.005511 -0.008131 0.57096 22.46288 10.34239 0.002685 -0.000751 -0.003025 5.96330 16.20918 15.57448 0.000101 -0.006991 -0.007785 6.66044 23.04261 11.24657 -0.004471 0.004332 0.003766 -0.16279 14.95598 14.53715 -0.001539 -0.001060 0.003621 1.98570 18.77009 15.67058 0.012611 0.004618 -0.000594 5.71227 6.94437 9.63627 -0.002308 -0.004915 0.001479 1.84920 16.31505 18.39441 -0.009117 -0.005511 -0.008131 4.73018 11.84775 19.84420 -0.004679 -0.008047 0.012544 7.01786 3.47623 15.57448 0.000101 -0.006991 -0.007785 0.89176 2.22302 14.53715 -0.001539 -0.001060 0.003621 3.67562 24.58070 19.84420 -0.004679 -0.008047 0.012544 ----------------------------------------------------------------------------------- total drift: 0.000473 -0.019103 0.054130 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4275664948 eV energy without entropy= -1372.4275664948 energy(sigma->0) = -1372.42756649 d Force = 0.6127590E-03[ 0.624E-05, 0.122E-02] d Energy = 0.5884843E-03 0.243E-04 d Force = 0.1264347E+02[ 0.126E+02, 0.126E+02] d Ewald = 0.1264347E+02-0.995E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1442027E-02 (-0.2262942E-01) number of electron 1119.9999993 magnetization augmentation part 70.0733284 magnetization free energy = -0.135170204729E+04 energy without entropy= -0.135170204729E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.5013930E-03 (-0.5959419E-03) number of electron 1119.9999993 magnetization augmentation part 70.0734459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9736 0.9736 free energy = -0.135170254868E+04 energy without entropy= -0.135170254868E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3713144E-04 (-0.1623066E-04) number of electron 1119.9999993 magnetization augmentation part 70.0733768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3330 1.0050 1.6611 free energy = -0.135170251155E+04 energy without entropy= -0.135170251155E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4964662E-05 (-0.1083338E-04) number of electron 1119.9999993 magnetization augmentation part 70.0733529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 2.0274 0.9563 0.9563 free energy = -0.135170250658E+04 energy without entropy= -0.135170250658E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.4253525E-07 (-0.1368815E-05) number of electron 1119.9999993 magnetization augmentation part 70.0733529 magnetization free energy = -0.135170250654E+04 energy without entropy= -0.135170250654E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3186 2 -42.6889 3 -43.3186 4 -42.7405 5 -42.8565 6 -42.8448 7 -42.6768 8 -42.6889 9 -42.5685 10 -42.7405 11 -42.8565 12 -42.9068 13 -42.8448 14 -42.6768 15 -42.5685 16 -42.9068 17 -98.0376 18 -98.7424 19 -98.6916 20 -98.1455 21 -98.0376 22 -98.4810 23 -98.7525 24 -98.7424 25 -98.6916 26 -98.1455 27 -98.6111 28 -98.4810 29 -98.7525 30 -98.4840 31 -98.6111 32 -98.4840 33 -77.6509 34 -77.8544 35 -77.8634 36 -77.1789 37 -78.8241 38 -77.6509 39 -78.0588 40 -78.4251 41 -78.2552 42 -78.4203 43 -77.6780 44 -78.2522 45 -78.3357 46 -77.4698 47 -78.3405 48 -77.9975 49 -77.9674 50 -77.8544 51 -78.2195 52 -78.3219 53 -77.8634 54 -78.1271 55 -78.5146 56 -78.2807 57 -78.2842 58 -77.8204 59 -77.1789 60 -77.7951 61 -78.0723 62 -78.5205 63 -78.5664 64 -78.8196 65 -78.6447 66 -78.8184 67 -78.4181 68 -78.1636 69 -78.8241 70 -78.7544 71 -79.1458 72 -78.5411 73 -78.6725 74 -78.8771 75 -78.1857 76 -78.0589 77 -78.4251 78 -78.0769 79 -78.2552 80 -78.4203 81 -77.6780 82 -78.2500 83 -78.2522 84 -78.3357 85 -77.4698 86 -78.1221 87 -78.3405 88 -77.9975 89 -77.9674 90 -78.1203 91 -78.2195 92 -78.3219 93 -78.0982 94 -78.1271 95 -78.5146 96 -78.1879 97 -78.2807 98 -78.2842 99 -77.8204 100 -78.1164 101 -77.7951 102 -78.0723 103 -77.8291 104 -78.5205 105 -78.8270 106 -78.1355 107 -78.8998 108 -78.5664 109 -78.8196 110 -78.6447 111 -78.7421 112 -78.8184 113 -78.4181 114 -78.1636 115 -78.8198 116 -78.7544 117 -79.1458 118 -79.2251 119 -78.5411 120 -78.6725 121 -78.8771 122 -78.6649 123 -78.1857 124 -78.5851 125 -78.0769 126 -78.2500 127 -78.1221 128 -78.1203 129 -78.0982 130 -78.1879 131 -78.1164 132 -77.8291 133 -78.8270 134 -78.1355 135 -78.8998 136 -78.7421 137 -78.8198 138 -79.2251 139 -78.6649 140 -78.5851 141 -42.5905 142 -42.1197 143 -41.8433 144 -42.1798 145 -41.8441 146 -42.1054 147 -41.4758 148 -41.5766 149 -42.3316 150 -42.4311 151 -41.9393 152 -41.8603 153 -41.7845 154 -42.2028 155 -41.7678 156 -41.2606 157 -42.5905 158 -42.0418 159 -42.3671 160 -42.1197 161 -42.0423 162 -42.4031 163 -41.5547 164 -42.1319 165 -42.8443 166 -42.1121 167 -42.0823 168 -41.8123 169 -41.6580 170 -42.3088 171 -41.8433 172 -42.6250 173 -42.1798 174 -42.2522 175 -41.3569 176 -43.0570 177 -41.5621 178 -40.9275 179 -41.8441 180 -42.1054 181 -41.4758 182 -41.8253 183 -41.5766 184 -42.3316 185 -42.4311 186 -42.3024 187 -41.9393 188 -41.8603 189 -41.7845 190 -42.1827 191 -42.2028 192 -41.7678 193 -41.2606 194 -41.7075 195 -42.0418 196 -42.3671 197 -42.6959 198 -42.0423 199 -42.4031 200 -42.8500 201 -41.5547 202 -42.1319 203 -42.8443 204 -42.2202 205 -42.1121 206 -42.0823 207 -41.8123 208 -41.9279 209 -41.6580 210 -42.1984 211 -42.3088 212 -42.1945 213 -42.6250 214 -42.2522 215 -41.3569 216 -43.0570 217 -41.5621 218 -40.9275 219 -41.8253 220 -42.3024 221 -42.1827 222 -41.7075 223 -42.6959 224 -42.8500 225 -42.2202 226 -41.9279 227 -42.1984 228 -42.1945 229 -39.1472 230 -38.5351 231 -38.7558 232 -38.6675 233 -38.8198 234 -39.1472 235 -38.9798 236 -38.5351 237 -38.7682 238 -38.7558 239 -38.6675 240 -38.8198 241 -38.7968 242 -38.9798 243 -38.7682 244 -38.7968 245 -96.5079 246 -96.3174 247 -97.0118 248 -96.6564 249 -96.7360 250 -96.5079 251 -97.3685 252 -96.3174 253 -97.2345 254 -97.0118 255 -96.6564 256 -96.7360 257 -96.1857 258 -97.3685 259 -97.2345 260 -96.1857 E-fermi : -3.4411 XC(G=0): -4.1900 alpha+bet : -3.4415 Fermi energy: -3.4411439759 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8539 2.00000 2 -31.8539 2.00000 3 -31.7021 2.00000 4 -31.7021 2.00000 5 -31.5485 2.00000 6 -31.5485 2.00000 7 -31.5243 2.00000 8 -31.5243 2.00000 9 -31.5026 2.00000 10 -31.5026 2.00000 11 -31.4824 2.00000 12 -31.4824 2.00000 13 -31.3866 2.00000 14 -31.3866 2.00000 15 -31.2557 2.00000 16 -31.2557 2.00000 17 -27.1735 2.00000 18 -27.1735 2.00000 19 -27.1519 2.00000 20 -27.1519 2.00000 21 -27.0314 2.00000 22 -27.0314 2.00000 23 -26.9695 2.00000 24 -26.9695 2.00000 25 -26.9044 2.00000 26 -26.9044 2.00000 27 -26.8174 2.00000 28 -26.8174 2.00000 29 -26.4909 2.00000 30 -26.4909 2.00000 31 -26.3761 2.00000 32 -26.3761 2.00000 33 -23.8978 2.00000 34 -23.8978 2.00000 35 -23.7722 2.00000 36 -23.7722 2.00000 37 -23.6527 2.00000 38 -23.6527 2.00000 39 -23.6186 2.00000 40 -23.6185 2.00000 41 -23.5997 2.00000 42 -23.5992 2.00000 43 -23.4899 2.00000 44 -23.4896 2.00000 45 -23.4579 2.00000 46 -23.4571 2.00000 47 -23.4518 2.00000 48 -23.4514 2.00000 49 -23.4158 2.00000 50 -23.4144 2.00000 51 -23.3771 2.00000 52 -23.3770 2.00000 53 -23.3310 2.00000 54 -23.3303 2.00000 55 -23.3138 2.00000 56 -23.3136 2.00000 57 -23.2978 2.00000 58 -23.2972 2.00000 59 -23.2652 2.00000 60 -23.2645 2.00000 61 -23.1984 2.00000 62 -23.1981 2.00000 63 -23.1849 2.00000 64 -23.1847 2.00000 65 -23.1826 2.00000 66 -23.1824 2.00000 67 -23.1553 2.00000 68 -23.1545 2.00000 69 -23.0934 2.00000 70 -23.0931 2.00000 71 -22.9716 2.00000 72 -22.9715 2.00000 73 -22.9613 2.00000 74 -22.9604 2.00000 75 -22.9528 2.00000 76 -22.9517 2.00000 77 -22.9293 2.00000 78 -22.9293 2.00000 79 -22.9004 2.00000 80 -22.9003 2.00000 81 -22.8791 2.00000 82 -22.8789 2.00000 83 -22.8665 2.00000 84 -22.8661 2.00000 85 -22.8396 2.00000 86 -22.8396 2.00000 87 -22.8113 2.00000 88 -22.8111 2.00000 89 -22.7767 2.00000 90 -22.7767 2.00000 91 -22.7574 2.00000 92 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-.716E-02 -.886E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.29360 15.12746 10.31431 0.005205 -0.005014 0.006240 -0.39648 6.26885 12.67994 -0.002549 -0.002005 -0.001521 2.34816 2.39450 10.31431 0.005205 -0.005014 0.006240 1.54813 10.11057 15.99278 -0.005378 0.010580 -0.023426 5.81691 15.37326 9.78485 0.009703 0.000505 -0.002908 8.53213 7.55427 18.84413 0.009363 0.004457 0.018212 3.72607 12.77710 12.82318 0.005074 -0.006323 0.001596 -1.45104 19.00181 12.67994 -0.002549 -0.002005 -0.001521 8.14271 13.94070 18.88151 0.005328 -0.000615 0.004702 0.49357 22.84352 15.99278 -0.005378 0.010580 -0.023426 6.87147 2.64030 9.78485 0.009703 0.000505 -0.002908 6.25836 10.20062 15.96574 0.008990 -0.006882 0.003275 7.47757 20.28723 18.84413 0.009363 0.004457 0.018212 4.78063 0.04415 12.82318 0.005074 -0.006323 0.001596 9.19727 1.20774 18.88151 0.005328 -0.000615 0.004702 5.20380 22.93357 15.96574 0.008990 -0.006882 0.003275 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18.24516 14.06127 0.007039 -0.016385 0.008336 7.18668 0.37824 20.45306 -0.009837 -0.008883 0.002483 7.68256 8.40404 11.86040 -0.006510 -0.009454 -0.003064 0.03969 16.92589 13.62458 0.007976 0.009014 -0.007019 7.60205 1.89106 20.92152 -0.000850 0.005216 0.002030 2.67107 7.78247 16.66048 -0.001942 0.003389 0.002671 4.97897 17.65906 8.80894 -0.019471 0.017526 0.008708 2.63084 5.41233 19.72227 -0.001635 0.006317 0.002662 1.91576 8.38216 17.92382 -0.008869 -0.007285 0.011657 6.38674 17.30859 8.26635 0.001937 -0.011594 -0.002676 1.43609 5.27849 20.68395 0.005670 -0.012839 0.020181 8.59345 0.57213 10.65059 0.018837 0.003936 0.007066 7.52947 10.72439 13.40077 0.000682 -0.010118 -0.000754 -1.01625 15.17274 11.26783 0.012263 0.012079 0.000937 7.03986 0.26661 10.59906 -0.013893 -0.004266 0.004783 6.01476 10.89822 13.59847 -0.015803 -0.000560 0.014216 -0.18371 14.46676 12.45176 0.008401 0.009726 0.003134 1.05595 8.51122 11.80333 -0.000202 0.002173 -0.003624 6.70727 17.02609 13.83677 -0.005967 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6.62800 21.13700 11.86040 -0.006510 -0.009454 -0.003064 1.09425 4.19293 13.62458 0.007976 0.009014 -0.007019 6.54749 14.62402 20.92152 -0.000850 0.005216 0.002030 -0.15751 14.31466 16.53611 0.005607 -0.008252 0.012948 1.61651 20.51542 16.66048 -0.001942 0.003389 0.002671 6.03352 4.92611 8.80894 -0.019471 0.017526 0.008708 1.57628 18.14529 19.72227 -0.001635 0.006317 0.002662 4.29858 9.38049 17.50475 -0.004223 -0.014988 0.011098 0.86120 21.11512 17.92382 -0.008869 -0.007285 0.011657 7.44130 4.57564 8.26635 0.001937 -0.011594 -0.002676 0.38153 18.01145 20.68395 0.005670 -0.012839 0.020181 5.15154 10.33394 18.42951 0.004458 0.011767 -0.002516 6.47491 23.45735 13.40077 0.000682 -0.010118 -0.000754 0.03831 2.43978 11.26783 0.012263 0.012079 0.000937 -0.45199 11.63344 15.39751 -0.013634 -0.013988 -0.007393 4.96021 23.63118 13.59847 -0.015803 -0.000560 0.014216 0.87085 1.73380 12.45176 0.008401 0.009726 0.003134 0.74494 12.60873 15.10961 -0.018652 0.003488 -0.009466 0.00140 21.24417 11.80333 -0.000202 0.002173 -0.003624 7.76183 4.29314 13.83677 -0.005967 -0.004440 0.006123 -0.40833 13.84740 21.18113 -0.001734 0.009294 0.011200 6.64066 14.57094 16.75816 -0.000004 0.013564 -0.018257 0.12371 21.06998 13.35623 -0.001709 -0.002741 -0.011071 7.36073 4.21455 12.31490 0.000466 -0.005313 -0.002227 -0.07591 15.26846 20.61488 -0.007952 -0.021759 0.015141 6.26652 13.05921 17.00941 0.004022 -0.000474 -0.008191 1.05034 20.94794 8.95984 -0.000421 0.005741 -0.001043 5.05586 17.60878 16.89710 0.010096 -0.010607 -0.002292 1.52927 19.91588 7.86553 0.003052 0.000773 0.003889 3.61288 18.10434 17.27629 -0.007592 0.011300 0.005181 6.82668 1.53243 13.76448 -0.002930 -0.002274 0.002457 7.35389 0.05157 13.73957 0.001897 -0.002611 0.007617 6.15022 6.60499 18.44091 -0.008401 0.003208 -0.004948 1.03668 8.66933 20.01965 0.015296 0.025417 0.000027 6.06088 8.20826 18.48638 -0.007452 0.003744 0.033858 1.42679 7.07819 19.85563 0.015742 -0.019204 0.019353 1.72348 2.19375 17.75484 -0.000339 -0.018823 0.005721 0.89705 1.58171 16.53611 0.005607 -0.008252 0.012948 3.24403 22.11344 17.50475 -0.004223 -0.014988 0.011098 4.09698 23.06689 18.42951 0.004458 0.011767 -0.002516 -1.50655 24.36639 15.39751 -0.013634 -0.013988 -0.007393 -0.30962 25.34169 15.10961 -0.018652 0.003488 -0.009466 7.69522 1.83798 16.75816 -0.000004 0.013564 -0.018257 7.32108 0.32626 17.00941 0.004022 -0.000474 -0.008191 6.11042 4.87582 16.89710 0.010096 -0.010607 -0.002292 4.66743 5.37138 17.27629 -0.007592 0.011300 0.005181 8.83163 7.92927 9.20419 0.005529 0.001329 -0.002837 4.73161 9.94250 10.30059 0.001133 0.001476 0.006254 5.81797 6.65530 14.12918 0.001609 -0.002764 -0.006218 1.88234 19.03453 11.15567 0.003070 -0.002381 0.001475 5.85746 2.64147 18.82055 0.007086 -0.006592 0.004237 7.77707 20.66223 9.20419 0.005529 0.001329 -0.002837 -0.77938 17.41794 16.68545 0.009314 -0.000355 -0.003842 3.67706 22.67545 10.30059 0.001133 0.001476 0.006254 2.80501 15.69880 15.35840 -0.001031 0.006532 0.000939 4.76341 19.38825 14.12918 0.001609 -0.002764 -0.006218 2.93690 6.30158 11.15567 0.003070 -0.002381 0.001475 4.80290 15.37442 18.82055 0.007086 -0.006592 0.004237 1.90836 12.65979 19.00540 0.004338 0.001146 0.015397 0.27517 4.68499 16.68545 0.009314 -0.000355 -0.003842 3.85957 2.96584 15.35840 -0.001031 0.006532 0.000939 0.85380 25.39274 19.00540 0.004338 0.001146 0.015397 1.62567 9.73001 10.34237 0.002393 -0.001953 -0.003255 7.71510 10.30916 11.24695 -0.004702 0.003938 0.003670 3.04090 6.03727 15.67000 0.011859 0.004190 -0.000774 4.65775 19.67732 9.63642 -0.002656 -0.004636 0.001162 2.90374 3.58280 18.39389 -0.007385 -0.005700 -0.006208 0.57112 22.46297 10.34237 0.002393 -0.001953 -0.003255 5.96315 16.20905 15.57443 0.000804 -0.006213 -0.008013 6.66054 23.04212 11.24695 -0.004702 0.003938 0.003670 -0.16293 14.95564 14.53696 -0.001701 -0.001784 0.004685 1.98634 18.77022 15.67000 0.011859 0.004190 -0.000774 5.71231 6.94436 9.63642 -0.002656 -0.004636 0.001162 1.84918 16.31576 18.39389 -0.007385 -0.005700 -0.006208 4.72991 11.84723 19.84506 -0.004755 -0.007131 0.011950 7.01771 3.47609 15.57443 0.000804 -0.006213 -0.008013 0.89163 2.22268 14.53696 -0.001701 -0.001784 0.004685 3.67535 24.58019 19.84506 -0.004755 -0.007131 0.011950 ----------------------------------------------------------------------------------- total drift: 0.001582 -0.016720 0.054706 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4289034440 eV energy without entropy= -1372.4289034440 energy(sigma->0) = -1372.42890344 d Force = 0.1338647E-02[ 0.101E-02, 0.167E-02] d Energy = 0.1336949E-02 0.170E-05 d Force = 0.8761281E+01[ 0.876E+01, 0.876E+01] d Ewald = 0.8761281E+01 0.717E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001337 1 .order -0.001339 -0.001669 -0.001008 (g-gl).g = 0.743E-02 g.g = 0.721E-02 gl.gl = 0.663E-02 g(Force) = 0.721E-02 g(Stress)= 0.000E+00 ortho = 0.184E-04 gamma = 1.12084 trial = 0.23070 opt step = 0.58258 (harmonic = 0.58258) maximal distance =0.00348935 next E = -1372.429674 (d E = -0.00211) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5856381E-03 (-0.5268303E-01) number of electron 1119.9999992 magnetization augmentation part 70.0735460 magnetization free energy = -0.135170309222E+04 energy without entropy= -0.135170309222E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1155765E-02 (-0.1385434E-02) number of electron 1119.9999992 magnetization augmentation part 70.0737061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9718 0.9718 free energy = -0.135170424799E+04 energy without entropy= -0.135170424799E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9225903E-04 (-0.3833452E-04) number of electron 1119.9999992 magnetization augmentation part 70.0735678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 1.0056 1.6482 free energy = -0.135170415573E+04 energy without entropy= -0.135170415573E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2072078E-04 (-0.2530643E-04) number of electron 1119.9999992 magnetization augmentation part 70.0735411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3153 2.0415 0.9522 0.9522 free energy = -0.135170413501E+04 energy without entropy= -0.135170413501E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2842557E-05 (-0.3740170E-05) number of electron 1119.9999992 magnetization augmentation part 70.0735411 magnetization free energy = -0.135170413216E+04 energy without entropy= -0.135170413216E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3135 2 -42.6888 3 -43.3135 4 -42.7395 5 -42.8533 6 -42.8475 7 -42.6746 8 -42.6888 9 -42.5691 10 -42.7395 11 -42.8533 12 -42.9055 13 -42.8475 14 -42.6746 15 -42.5691 16 -42.9055 17 -98.0376 18 -98.7415 19 -98.6928 20 -98.1465 21 -98.0376 22 -98.4816 23 -98.7504 24 -98.7415 25 -98.6928 26 -98.1465 27 -98.6112 28 -98.4816 29 -98.7504 30 -98.4821 31 -98.6112 32 -98.4821 33 -77.6447 34 -77.8535 35 -77.8549 36 -77.1932 37 -78.8251 38 -77.6447 39 -78.0579 40 -78.4178 41 -78.2489 42 -78.4174 43 -77.6821 44 -78.2517 45 -78.3349 46 -77.4674 47 -78.3436 48 -77.9995 49 -77.9700 50 -77.8535 51 -78.2200 52 -78.3184 53 -77.8549 54 -78.1261 55 -78.5159 56 -78.2808 57 -78.2889 58 -77.8183 59 -77.1932 60 -77.7975 61 -78.0737 62 -78.5205 63 -78.5664 64 -78.8201 65 -78.6446 66 -78.8171 67 -78.4144 68 -78.1629 69 -78.8251 70 -78.7527 71 -79.1442 72 -78.5407 73 -78.6735 74 -78.8791 75 -78.1867 76 -78.0579 77 -78.4178 78 -78.0722 79 -78.2488 80 -78.4174 81 -77.6821 82 -78.2499 83 -78.2517 84 -78.3349 85 -77.4674 86 -78.1234 87 -78.3436 88 -77.9995 89 -77.9700 90 -78.1169 91 -78.2200 92 -78.3184 93 -78.0951 94 -78.1261 95 -78.5159 96 -78.1879 97 -78.2808 98 -78.2889 99 -77.8183 100 -78.1182 101 -77.7975 102 -78.0737 103 -77.8286 104 -78.5205 105 -78.8257 106 -78.1369 107 -78.9004 108 -78.5664 109 -78.8201 110 -78.6446 111 -78.7441 112 -78.8171 113 -78.4144 114 -78.1629 115 -78.8173 116 -78.7527 117 -79.1442 118 -79.2246 119 -78.5407 120 -78.6735 121 -78.8791 122 -78.6635 123 -78.1867 124 -78.5840 125 -78.0722 126 -78.2499 127 -78.1234 128 -78.1169 129 -78.0951 130 -78.1879 131 -78.1182 132 -77.8286 133 -78.8257 134 -78.1370 135 -78.9004 136 -78.7441 137 -78.8173 138 -79.2246 139 -78.6635 140 -78.5840 141 -42.5908 142 -42.1238 143 -41.8477 144 -42.1824 145 -41.8443 146 -42.1055 147 -41.4760 148 -41.5724 149 -42.3345 150 -42.4354 151 -41.9422 152 -41.8535 153 -41.7866 154 -42.2012 155 -41.7646 156 -41.2583 157 -42.5908 158 -42.0388 159 -42.3677 160 -42.1238 161 -42.0420 162 -42.4019 163 -41.5555 164 -42.1332 165 -42.8431 166 -42.1148 167 -42.0852 168 -41.8147 169 -41.6584 170 -42.3100 171 -41.8477 172 -42.6201 173 -42.1824 174 -42.2492 175 -41.3578 176 -43.0518 177 -41.5672 178 -40.9289 179 -41.8443 180 -42.1055 181 -41.4760 182 -41.8362 183 -41.5724 184 -42.3345 185 -42.4354 186 -42.3096 187 -41.9422 188 -41.8535 189 -41.7866 190 -42.1816 191 -42.2012 192 -41.7646 193 -41.2583 194 -41.7091 195 -42.0388 196 -42.3677 197 -42.6923 198 -42.0420 199 -42.4019 200 -42.8467 201 -41.5555 202 -42.1332 203 -42.8431 204 -42.2177 205 -42.1148 206 -42.0852 207 -41.8147 208 -41.9257 209 -41.6584 210 -42.1962 211 -42.3100 212 -42.1941 213 -42.6201 214 -42.2492 215 -41.3578 216 -43.0518 217 -41.5672 218 -40.9289 219 -41.8362 220 -42.3096 221 -42.1816 222 -41.7091 223 -42.6923 224 -42.8467 225 -42.2177 226 -41.9257 227 -42.1962 228 -42.1941 229 -39.1489 230 -38.5374 231 -38.7557 232 -38.6688 233 -38.8186 234 -39.1489 235 -38.9806 236 -38.5374 237 -38.7671 238 -38.7557 239 -38.6688 240 -38.8186 241 -38.7972 242 -38.9806 243 -38.7671 244 -38.7972 245 -96.5081 246 -96.3189 247 -97.0109 248 -96.6576 249 -96.7330 250 -96.5081 251 -97.3686 252 -96.3189 253 -97.2340 254 -97.0109 255 -96.6576 256 -96.7330 257 -96.1838 258 -97.3686 259 -97.2340 260 -96.1839 E-fermi : -3.4411 XC(G=0): -4.1893 alpha+bet : -3.4415 Fermi energy: -3.4411064361 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8556 2.00000 2 -31.8556 2.00000 3 -31.7028 2.00000 4 -31.7028 2.00000 5 -31.5474 2.00000 6 -31.5474 2.00000 7 -31.5245 2.00000 8 -31.5245 2.00000 9 -31.5015 2.00000 10 -31.5015 2.00000 11 -31.4823 2.00000 12 -31.4823 2.00000 13 -31.3879 2.00000 14 -31.3879 2.00000 15 -31.2580 2.00000 16 -31.2580 2.00000 17 -27.1726 2.00000 18 -27.1726 2.00000 19 -27.1511 2.00000 20 -27.1511 2.00000 21 -27.0319 2.00000 22 -27.0319 2.00000 23 -26.9685 2.00000 24 -26.9685 2.00000 25 -26.9018 2.00000 26 -26.9018 2.00000 27 -26.8160 2.00000 28 -26.8160 2.00000 29 -26.4877 2.00000 30 -26.4877 2.00000 31 -26.3738 2.00000 32 -26.3738 2.00000 33 -23.8951 2.00000 34 -23.8951 2.00000 35 -23.7716 2.00000 36 -23.7716 2.00000 37 -23.6504 2.00000 38 -23.6503 2.00000 39 -23.6175 2.00000 40 -23.6173 2.00000 41 -23.6016 2.00000 42 -23.6010 2.00000 43 -23.4915 2.00000 44 -23.4913 2.00000 45 -23.4570 2.00000 46 -23.4562 2.00000 47 -23.4529 2.00000 48 -23.4525 2.00000 49 -23.4183 2.00000 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0.005358 -0.001953 -0.007032 7.60167 1.89077 20.92109 -0.007683 0.019536 0.009381 2.67153 7.78280 16.65971 -0.000319 -0.007326 -0.003360 4.97877 17.65956 8.80888 -0.006161 0.006734 0.002246 2.63093 5.41290 19.72193 0.005373 -0.000372 -0.006933 1.91573 8.38186 17.92299 -0.005250 -0.006805 0.006986 6.38746 17.30854 8.26622 -0.004749 -0.009100 -0.000493 1.43699 5.27865 20.68450 0.014691 -0.003540 0.015460 8.59402 0.57366 10.65114 0.013775 0.002705 0.005912 7.52866 10.72339 13.40033 -0.003724 -0.008825 -0.000035 -1.01592 15.17347 11.26769 0.008311 0.017868 0.000682 7.04050 0.26682 10.59860 -0.019923 -0.012296 0.011788 6.01382 10.89825 13.59952 -0.017211 -0.001153 0.008864 -0.18357 14.46750 12.45180 0.009494 0.010934 0.004394 1.05574 8.51101 11.80369 -0.000650 0.001862 -0.002979 6.70705 17.02630 13.83696 -0.006602 -0.006629 0.007736 0.64647 1.11478 21.18133 0.003761 0.009826 0.000733 1.17921 8.33671 13.35613 0.001677 0.004869 0.002901 6.30618 16.94740 12.31505 -0.002776 -0.009624 -0.006833 0.97858 2.53538 20.61546 -0.005676 -0.016267 0.010480 2.10488 8.21512 8.95990 -0.000202 0.005173 -0.000948 2.58444 7.18304 7.86587 0.003468 0.000717 0.003001 0.58812 24.32297 11.65591 -0.002543 -0.000155 -0.009269 5.77210 14.26517 13.76510 -0.004069 -0.014198 -0.005027 0.24918 24.47065 13.17781 -0.002844 -0.016117 0.004555 6.29982 12.78432 13.73965 -0.002380 0.000490 0.003580 5.09604 19.33686 18.44136 -0.012348 0.000715 -0.006417 -0.01701 21.40340 20.01925 0.010798 0.008480 -0.013005 5.00551 20.93978 18.48848 -0.011198 0.011829 0.028305 0.37249 19.81190 19.85612 0.017036 -0.022626 0.018029 5.90517 19.85905 11.26201 -0.005744 -0.004318 -0.007488 1.84560 5.51131 14.06158 0.007237 -0.013177 0.006720 6.13153 13.11106 20.45281 -0.013674 -0.011345 0.002355 0.66909 14.92693 17.75511 0.019475 0.007128 0.010897 6.62764 21.13657 11.86069 -0.004384 -0.021056 -0.000830 1.09374 4.19276 13.62494 0.005358 -0.001953 -0.007032 6.54711 14.62373 20.92109 -0.007683 0.019536 0.009381 -0.15689 14.31464 16.53683 0.003769 -0.003401 -0.004777 1.61698 20.51576 16.65971 -0.000319 -0.007326 -0.003360 6.03333 4.92660 8.80888 -0.006161 0.006734 0.002246 1.57637 18.14585 19.72193 0.005373 -0.000372 -0.006933 4.29798 9.38065 17.50532 -0.011218 -0.013121 0.010678 0.86117 21.11481 17.92299 -0.005250 -0.006805 0.006986 7.44202 4.57559 8.26622 -0.004749 -0.009100 -0.000493 0.38243 18.01160 20.68450 0.014691 -0.003540 0.015460 5.15247 10.33429 18.42907 -0.002386 0.015151 0.003573 6.47410 23.45634 13.40033 -0.003724 -0.008825 -0.000035 0.03864 2.44051 11.26769 0.008311 0.017868 0.000682 -0.45373 11.63258 15.39598 0.000858 -0.013288 -0.011798 4.95926 23.63120 13.59952 -0.017211 -0.001153 0.008864 0.87099 1.73455 12.45180 0.009494 0.010934 0.004394 0.74246 12.60926 15.10789 -0.020111 -0.003304 -0.009335 0.00118 21.24397 11.80369 -0.000650 0.001862 -0.002979 7.76161 4.29334 13.83696 -0.006602 -0.006629 0.007736 -0.40809 13.84773 21.18133 0.003761 0.009826 0.000733 6.64093 14.57075 16.75707 -0.000487 0.009452 -0.015836 0.12465 21.06966 13.35613 0.001677 0.004869 0.002901 7.36074 4.21445 12.31505 -0.002776 -0.009624 -0.006833 -0.07598 15.26834 20.61546 -0.005676 -0.016267 0.010480 6.26705 13.05862 17.00899 0.005594 0.005686 -0.007819 1.05032 20.94807 8.95990 -0.000202 0.005173 -0.000948 5.05553 17.60932 16.89648 0.004682 -0.008559 0.002469 1.52988 19.91599 7.86587 0.003468 0.000717 0.003001 3.61255 18.10561 17.27573 -0.011790 0.010449 0.001971 6.82666 1.53222 13.76510 -0.004069 -0.014198 -0.005027 7.35438 0.05136 13.73965 -0.002380 0.000490 0.003580 6.15060 6.60391 18.44136 -0.012348 0.000715 -0.006417 1.03755 8.67044 20.01925 0.010798 0.008480 -0.013005 6.06007 8.20683 18.48848 -0.011198 0.011829 0.028305 1.42704 7.07894 19.85612 0.017036 -0.022626 0.018029 1.72364 2.19397 17.75511 0.019475 0.007128 0.010897 0.89767 1.58169 16.53683 0.003769 -0.003401 -0.004777 3.24342 22.11361 17.50532 -0.011218 -0.013121 0.010678 4.09791 23.06724 18.42907 -0.002386 0.015151 0.003573 -1.50829 24.36553 15.39598 0.000858 -0.013288 -0.011798 -0.31210 25.34222 15.10789 -0.020111 -0.003304 -0.009335 7.69549 1.83779 16.75707 -0.000487 0.009452 -0.015836 7.32161 0.32567 17.00899 0.005594 0.005686 -0.007819 6.11009 4.87637 16.89648 0.004682 -0.008559 0.002469 4.66711 5.37265 17.27573 -0.011790 0.010449 0.001971 8.83192 7.92959 9.20394 0.004980 0.001194 -0.003065 4.73193 9.94253 10.30091 0.001733 0.000434 0.007552 5.81782 6.65551 14.12836 0.001493 -0.003638 -0.005915 1.88238 19.03456 11.15558 0.003297 -0.003779 0.002175 5.85798 2.64161 18.81996 0.006378 -0.005425 0.004942 7.77736 20.66255 9.20394 0.004980 0.001194 -0.003065 -0.77880 17.41815 16.68529 0.008798 -0.000671 -0.003100 3.67737 22.67548 10.30091 0.001733 0.000434 0.007552 2.80507 15.69867 15.35839 -0.001455 0.005585 0.000932 4.76327 19.38847 14.12836 0.001493 -0.003638 -0.005915 2.93694 6.30160 11.15558 0.003297 -0.003779 0.002175 4.80342 15.37457 18.81996 0.006378 -0.005425 0.004942 1.90833 12.65936 19.00627 0.005965 0.001211 0.012712 0.27576 4.68519 16.68529 0.008798 -0.000671 -0.003100 3.85963 2.96572 15.35839 -0.001455 0.005585 0.000932 0.85377 25.39232 19.00627 0.005965 0.001211 0.012712 1.62591 9.73015 10.34234 0.002430 -0.003872 -0.003892 7.71526 10.30840 11.24753 -0.004586 0.002167 0.002932 3.04186 6.03747 15.66911 0.009937 0.002344 -0.001064 4.65780 19.67731 9.63665 -0.003059 -0.003833 0.001409 2.90371 3.58387 18.39309 -0.005117 -0.003334 -0.003891 0.57136 22.46311 10.34234 0.002430 -0.003872 -0.003892 5.96293 16.20885 15.57435 0.001248 -0.005725 -0.008331 6.66070 23.04136 11.24753 -0.004586 0.002167 0.002932 -0.16312 14.95512 14.53668 -0.001801 -0.002557 0.006261 1.98730 18.77043 15.66911 0.009937 0.002344 -0.001064 5.71236 6.94435 9.63665 -0.003059 -0.003833 0.001409 1.84915 16.31683 18.39309 -0.005117 -0.003334 -0.003891 4.72950 11.84645 19.84639 -0.005200 -0.007097 0.012556 7.01749 3.47589 15.57435 0.001248 -0.005725 -0.008331 0.89143 2.22216 14.53668 -0.001801 -0.002557 0.006261 3.67494 24.57941 19.84639 -0.005200 -0.007097 0.012556 ----------------------------------------------------------------------------------- total drift: -0.006467 -0.019640 0.060381 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4296604572 eV energy without entropy= -1372.4296604572 energy(sigma->0) = -1372.42966046 d Force = 0.7748167E-03[ 0.119E-04, 0.154E-02] d Energy = 0.7570132E-03 0.178E-04 d Force = 0.1336852E+02[ 0.134E+02, 0.134E+02] d Ewald = 0.1336852E+02-0.250E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1940251E-02 (-0.3404536E-01) number of electron 1119.9999991 magnetization augmentation part 70.0736257 magnetization free energy = -0.135170607526E+04 energy without entropy= -0.135170607526E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.7767027E-03 (-0.8800686E-03) number of electron 1119.9999991 magnetization augmentation part 70.0727903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9893 0.9893 free energy = -0.135170685196E+04 energy without entropy= -0.135170685196E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4886111E-04 (-0.2001711E-04) number of electron 1119.9999991 magnetization augmentation part 70.0733711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 1.0477 1.7989 free energy = -0.135170680310E+04 energy without entropy= -0.135170680310E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.9830212E-05 (-0.1428117E-04) number of electron 1119.9999991 magnetization augmentation part 70.0737662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 2.0635 0.9642 0.9642 free energy = -0.135170679327E+04 energy without entropy= -0.135170679327E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.8496863E-06 (-0.2027741E-05) number of electron 1119.9999991 magnetization augmentation part 70.0737662 magnetization free energy = -0.135170679242E+04 energy without entropy= -0.135170679242E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3147 2 -42.6878 3 -43.3147 4 -42.7423 5 -42.8541 6 -42.8482 7 -42.6759 8 -42.6878 9 -42.5679 10 -42.7423 11 -42.8541 12 -42.9041 13 -42.8482 14 -42.6759 15 -42.5679 16 -42.9041 17 -98.0378 18 -98.7410 19 -98.6922 20 -98.1449 21 -98.0378 22 -98.4820 23 -98.7514 24 -98.7410 25 -98.6922 26 -98.1449 27 -98.6101 28 -98.4820 29 -98.7514 30 -98.4801 31 -98.6101 32 -98.4801 33 -77.6461 34 -77.8620 35 -77.8563 36 -77.1836 37 -78.8259 38 -77.6461 39 -78.0569 40 -78.4227 41 -78.2523 42 -78.4204 43 -77.6804 44 -78.2493 45 -78.3364 46 -77.4707 47 -78.3409 48 -77.9978 49 -77.9704 50 -77.8620 51 -78.2178 52 -78.3199 53 -77.8563 54 -78.1323 55 -78.5171 56 -78.2802 57 -78.2857 58 -77.8123 59 -77.1836 60 -77.7981 61 -78.0690 62 -78.5227 63 -78.5666 64 -78.8205 65 -78.6435 66 -78.8164 67 -78.4133 68 -78.1659 69 -78.8259 70 -78.7506 71 -79.1449 72 -78.5412 73 -78.6728 74 -78.8803 75 -78.1867 76 -78.0569 77 -78.4227 78 -78.0707 79 -78.2523 80 -78.4204 81 -77.6803 82 -78.2490 83 -78.2494 84 -78.3364 85 -77.4707 86 -78.1246 87 -78.3409 88 -77.9978 89 -77.9704 90 -78.1161 91 -78.2178 92 -78.3199 93 -78.0942 94 -78.1323 95 -78.5171 96 -78.1873 97 -78.2802 98 -78.2857 99 -77.8123 100 -78.1147 101 -77.7981 102 -78.0690 103 -77.8245 104 -78.5227 105 -78.8258 106 -78.1372 107 -78.8982 108 -78.5666 109 -78.8205 110 -78.6435 111 -78.7433 112 -78.8164 113 -78.4133 114 -78.1659 115 -78.8149 116 -78.7506 117 -79.1449 118 -79.2267 119 -78.5412 120 -78.6728 121 -78.8803 122 -78.6606 123 -78.1867 124 -78.5828 125 -78.0707 126 -78.2490 127 -78.1246 128 -78.1161 129 -78.0942 130 -78.1873 131 -78.1147 132 -77.8245 133 -78.8258 134 -78.1372 135 -78.8982 136 -78.7433 137 -78.8149 138 -79.2267 139 -78.6606 140 -78.5828 141 -42.5893 142 -42.1188 143 -41.8502 144 -42.1816 145 -41.8406 146 -42.1034 147 -41.4742 148 -41.5743 149 -42.3375 150 -42.4354 151 -41.9449 152 -41.8471 153 -41.7880 154 -42.1968 155 -41.7675 156 -41.2580 157 -42.5893 158 -42.0371 159 -42.3696 160 -42.1188 161 -42.0396 162 -42.4003 163 -41.5551 164 -42.1311 165 -42.8418 166 -42.1177 167 -42.0841 168 -41.8168 169 -41.6579 170 -42.3105 171 -41.8502 172 -42.6218 173 -42.1816 174 -42.2487 175 -41.3578 176 -43.0490 177 -41.5680 178 -40.9216 179 -41.8406 180 -42.1034 181 -41.4742 182 -41.8396 183 -41.5743 184 -42.3375 185 -42.4354 186 -42.3132 187 -41.9449 188 -41.8471 189 -41.7880 190 -42.1788 191 -42.1968 192 -41.7675 193 -41.2580 194 -41.7061 195 -42.0371 196 -42.3696 197 -42.6950 198 -42.0396 199 -42.4003 200 -42.8473 201 -41.5551 202 -42.1311 203 -42.8418 204 -42.2089 205 -42.1177 206 -42.0841 207 -41.8168 208 -41.9253 209 -41.6579 210 -42.1957 211 -42.3105 212 -42.1923 213 -42.6218 214 -42.2487 215 -41.3578 216 -43.0490 217 -41.5680 218 -40.9216 219 -41.8396 220 -42.3132 221 -42.1788 222 -41.7061 223 -42.6950 224 -42.8473 225 -42.2089 226 -41.9253 227 -42.1957 228 -42.1923 229 -39.1495 230 -38.5380 231 -38.7543 232 -38.6697 233 -38.8182 234 -39.1495 235 -38.9805 236 -38.5380 237 -38.7657 238 -38.7543 239 -38.6697 240 -38.8182 241 -38.7972 242 -38.9805 243 -38.7657 244 -38.7972 245 -96.5084 246 -96.3192 247 -97.0106 248 -96.6594 249 -96.7315 250 -96.5084 251 -97.3683 252 -96.3192 253 -97.2341 254 -97.0106 255 -96.6594 256 -96.7315 257 -96.1831 258 -97.3683 259 -97.2341 260 -96.1831 E-fermi : -3.4410 XC(G=0): -4.1917 alpha+bet : -3.4415 Fermi energy: -3.4409901634 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8562 2.00000 2 -31.8562 2.00000 3 -31.7026 2.00000 4 -31.7026 2.00000 5 -31.5469 2.00000 6 -31.5469 2.00000 7 -31.5244 2.00000 8 -31.5244 2.00000 9 -31.5001 2.00000 10 -31.5001 2.00000 11 -31.4810 2.00000 12 -31.4810 2.00000 13 -31.3888 2.00000 14 -31.3888 2.00000 15 -31.2586 2.00000 16 -31.2586 2.00000 17 -27.1722 2.00000 18 -27.1722 2.00000 19 -27.1505 2.00000 20 -27.1505 2.00000 21 -27.0337 2.00000 22 -27.0337 2.00000 23 -26.9680 2.00000 24 -26.9680 2.00000 25 -26.9012 2.00000 26 -26.9012 2.00000 27 -26.8182 2.00000 28 -26.8181 2.00000 29 -26.4893 2.00000 30 -26.4893 2.00000 31 -26.3736 2.00000 32 -26.3736 2.00000 33 -23.8969 2.00000 34 -23.8969 2.00000 35 -23.7718 2.00000 36 -23.7718 2.00000 37 -23.6499 2.00000 38 -23.6499 2.00000 39 -23.6147 2.00000 40 -23.6143 2.00000 41 -23.6028 2.00000 42 -23.6021 2.00000 43 -23.4918 2.00000 44 -23.4916 2.00000 45 -23.4541 2.00000 46 -23.4533 2.00000 47 -23.4504 2.00000 48 -23.4501 2.00000 49 -23.4177 2.00000 50 -23.4163 2.00000 51 -23.3781 2.00000 52 -23.3780 2.00000 53 -23.3291 2.00000 54 -23.3281 2.00000 55 -23.3137 2.00000 56 -23.3134 2.00000 57 -23.2952 2.00000 58 -23.2946 2.00000 59 -23.2620 2.00000 60 -23.2613 2.00000 61 -23.1980 2.00000 62 -23.1975 2.00000 63 -23.1854 2.00000 64 -23.1851 2.00000 65 -23.1778 2.00000 66 -23.1777 2.00000 67 -23.1594 2.00000 68 -23.1584 2.00000 69 -23.0930 2.00000 70 -23.0927 2.00000 71 -22.9707 2.00000 72 -22.9705 2.00000 73 -22.9599 2.00000 74 -22.9590 2.00000 75 -22.9538 2.00000 76 -22.9525 2.00000 77 -22.9272 2.00000 78 -22.9272 2.00000 79 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0.26679 10.59842 0.001163 0.002853 0.002279 6.01286 10.89825 13.60043 -0.015624 -0.001720 0.004962 -0.18332 14.46821 12.45188 0.009393 0.012099 -0.000742 1.05557 8.51089 11.80391 -0.001675 -0.001262 -0.000281 6.70679 17.02635 13.83722 -0.005839 -0.005297 0.003098 0.64670 1.11517 21.18148 0.008530 0.008251 -0.008429 1.17994 8.33654 13.35609 0.002535 0.006913 0.008365 6.30614 16.94718 12.31506 -0.000704 -0.007536 -0.003581 0.97845 2.53506 20.61604 -0.003655 -0.006601 0.005203 2.10487 8.21530 8.95994 0.000118 0.003932 -0.001309 2.58495 7.18313 7.86617 0.003925 0.000824 0.002073 0.58807 24.32343 11.65548 -0.001525 -0.001414 -0.014012 5.77203 14.26481 13.76548 -0.003242 -0.007437 -0.000953 0.24912 24.47031 13.17717 0.004057 -0.008724 -0.002918 6.30015 12.78417 13.73976 -0.001861 -0.000211 0.003375 5.09615 19.33607 18.44161 -0.013972 -0.000855 -0.007679 -0.01621 21.40435 20.01876 0.008340 0.005487 -0.016292 5.00475 20.93889 18.49047 -0.008604 0.009736 0.026640 0.37292 19.81213 19.85675 0.008858 -0.014080 0.010035 5.90504 19.85879 11.26193 0.003504 -0.003358 0.001816 1.84553 5.51045 14.06191 0.002958 -0.012280 0.000062 6.13090 13.11079 20.45267 -0.014205 -0.009939 0.002818 0.66949 14.92720 17.75548 0.027514 0.019282 0.011508 6.62731 21.13594 11.86089 -0.001201 -0.015782 0.000506 1.09344 4.19260 13.62510 0.001998 -0.011720 -0.007081 6.54671 14.62379 20.92090 -0.008743 0.016964 0.009142 -0.15638 14.31458 16.53731 0.003089 0.000359 -0.015368 1.61732 20.51590 16.65909 0.001124 -0.016425 -0.008592 6.03310 4.92707 8.80886 0.010074 -0.007062 -0.006026 1.57652 18.14627 19.72158 0.005659 -0.000266 -0.008644 4.29736 9.38058 17.50591 -0.009794 -0.010082 0.010602 0.86107 21.11448 17.92247 0.002124 -0.003595 -0.004505 7.44249 4.57542 8.26612 0.005042 0.001959 -0.002856 0.38332 18.01167 20.68514 0.017759 0.002135 0.011736 5.15312 10.33477 18.42879 -0.006274 0.009092 -0.000613 6.47344 23.45547 13.40000 -0.006088 -0.008635 -0.003037 0.03901 2.44132 11.26760 0.006860 0.019299 0.001165 -0.45502 11.63174 15.39466 -0.001977 -0.012234 -0.009736 4.95830 23.63120 13.60043 -0.015624 -0.001720 0.004962 0.87124 1.73526 12.45188 0.009393 0.012099 -0.000742 0.74032 12.60961 15.10648 -0.020653 -0.003108 -0.008241 0.00101 21.24384 11.80391 -0.001675 -0.001262 -0.000281 7.76135 4.29340 13.83722 -0.005839 -0.005297 0.003098 -0.40786 13.84812 21.18148 0.008530 0.008251 -0.008429 6.64113 14.57075 16.75602 0.001798 -0.008287 -0.000796 0.12538 21.06950 13.35609 0.002535 0.006913 0.008365 7.36070 4.21423 12.31506 -0.000704 -0.007536 -0.003581 -0.07611 15.26801 20.61604 -0.003655 -0.006601 0.005203 6.26753 13.05827 17.00856 0.002625 0.002645 -0.010028 1.05031 20.94825 8.95994 0.000118 0.003932 -0.001309 5.05536 17.60960 16.89605 0.001665 -0.008511 0.001074 1.53039 19.91608 7.86617 0.003925 0.000824 0.002073 3.61213 18.10671 17.27534 -0.008589 0.008136 -0.000436 6.82659 1.53186 13.76548 -0.003242 -0.007437 -0.000953 7.35471 0.05121 13.73976 -0.001861 -0.000211 0.003375 6.15071 6.60311 18.44161 -0.013972 -0.000855 -0.007679 1.03835 8.67140 20.01876 0.008340 0.005487 -0.016292 6.05930 8.20593 18.49047 -0.008604 0.009736 0.026640 1.42748 7.07917 19.85675 0.008858 -0.014080 0.010035 1.72405 2.19424 17.75548 0.027514 0.019282 0.011508 0.89818 1.58163 16.53731 0.003089 0.000359 -0.015368 3.24280 22.11354 17.50591 -0.009794 -0.010082 0.010602 4.09857 23.06772 18.42879 -0.006274 0.009092 -0.000613 -1.50958 24.36470 15.39466 -0.001977 -0.012234 -0.009736 -0.31424 25.34257 15.10648 -0.020653 -0.003108 -0.008241 7.69569 1.83779 16.75602 0.001798 -0.008287 -0.000796 7.32209 0.32531 17.00856 0.002625 0.002645 -0.010028 6.10992 4.87665 16.89605 0.001665 -0.008511 0.001074 4.66669 5.37375 17.27534 -0.008589 0.008136 -0.000436 8.83221 7.92985 9.20372 0.004263 0.000457 -0.002720 4.73218 9.94255 10.30125 0.001158 0.000780 0.006982 5.81774 6.65562 14.12766 0.001219 -0.004143 -0.005659 1.88245 19.03452 11.15554 0.002615 -0.003667 0.003181 5.85847 2.64164 18.81959 0.006222 -0.005245 0.003834 7.77765 20.66280 9.20372 0.004263 0.000457 -0.002720 -0.77823 17.41829 16.68512 0.007979 -0.000295 -0.001612 3.67762 22.67551 10.30125 0.001158 0.000780 0.006982 2.80510 15.69866 15.35840 -0.001367 0.005232 0.000912 4.76318 19.38858 14.12766 0.001219 -0.004143 -0.005659 2.93701 6.30156 11.15554 0.002615 -0.003667 0.003181 4.80391 15.37460 18.81959 0.006222 -0.005245 0.003834 1.90840 12.65906 19.00710 0.006316 0.001027 0.010153 0.27633 4.68534 16.68512 0.007979 -0.000295 -0.001612 3.85966 2.96571 15.35840 -0.001367 0.005232 0.000912 0.85384 25.39201 19.00710 0.006316 0.001027 0.010153 1.62613 9.73020 10.34227 0.001904 -0.004649 -0.002440 7.71531 10.30787 11.24800 -0.004571 0.001849 0.001278 3.04273 6.03766 15.66843 0.007806 0.000565 -0.001588 4.65780 19.67724 9.63685 -0.002595 -0.003768 0.001769 2.90361 3.58463 18.39244 -0.003111 -0.001324 -0.002812 0.57157 22.46316 10.34227 0.001904 -0.004649 -0.002440 5.96279 16.20861 15.57417 0.001945 -0.005691 -0.007743 6.66075 23.04082 11.24800 -0.004571 0.001849 0.001278 -0.16330 14.95469 14.53655 -0.001354 -0.003375 0.006228 1.98817 18.77061 15.66843 0.007806 0.000565 -0.001588 5.71236 6.94429 9.63685 -0.002595 -0.003768 0.001769 1.84905 16.31758 18.39244 -0.003111 -0.001324 -0.002812 4.72912 11.84576 19.84755 -0.004966 -0.008358 0.012455 7.01734 3.47566 15.57417 0.001945 -0.005691 -0.007743 0.89126 2.22174 14.53655 -0.001354 -0.003375 0.006228 3.67456 24.57872 19.84755 -0.004966 -0.008358 0.012455 ----------------------------------------------------------------------------------- total drift: -0.008709 -0.028932 0.054842 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4311451321 eV energy without entropy= -1372.4311451321 energy(sigma->0) = -1372.43114513 d Force = 0.1482023E-02[ 0.104E-02, 0.192E-02] d Energy = 0.1484675E-02-0.265E-05 d Force = 0.9592761E+01[ 0.959E+01, 0.959E+01] d Ewald = 0.9592760E+01 0.697E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001485 1 .order -0.001482 -0.001922 -0.001042 (g-gl).g = 0.629E-02 g.g = 0.636E-02 gl.gl = 0.721E-02 g(Force) = 0.636E-02 g(Stress)= 0.000E+00 ortho = 0.339E-04 gamma = 0.87195 trial = 0.30107 opt step = 0.65704 (harmonic = 0.65704) maximal distance =0.00432860 next E = -1372.431758 (d E = -0.00210) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1006956E-02 (-0.4763475E-01) number of electron 1119.9999990 magnetization augmentation part 70.0736706 magnetization free energy = -0.135170780022E+04 energy without entropy= -0.135170780022E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1082626E-02 (-0.1231996E-02) number of electron 1119.9999990 magnetization augmentation part 70.0726691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9908 0.9908 free energy = -0.135170888285E+04 energy without entropy= -0.135170888285E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7391219E-04 (-0.2807372E-04) number of electron 1119.9999990 magnetization augmentation part 70.0733641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 1.0466 1.7967 free energy = -0.135170880894E+04 energy without entropy= -0.135170880894E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1909021E-04 (-0.2030462E-04) number of electron 1119.9999990 magnetization augmentation part 70.0738508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 2.0672 0.9627 0.9627 free energy = -0.135170878985E+04 energy without entropy= -0.135170878985E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1794586E-05 (-0.3143727E-05) number of electron 1119.9999990 magnetization augmentation part 70.0738508 magnetization free energy = -0.135170878805E+04 energy without entropy= -0.135170878805E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3174 2 -42.6864 3 -43.3174 4 -42.7462 5 -42.8559 6 -42.8488 7 -42.6783 8 -42.6864 9 -42.5659 10 -42.7462 11 -42.8559 12 -42.9026 13 -42.8488 14 -42.6783 15 -42.5659 16 -42.9026 17 -98.0382 18 -98.7404 19 -98.6921 20 -98.1433 21 -98.0382 22 -98.4829 23 -98.7530 24 -98.7404 25 -98.6921 26 -98.1433 27 -98.6088 28 -98.4829 29 -98.7530 30 -98.4781 31 -98.6088 32 -98.4781 33 -77.6479 34 -77.8720 35 -77.8580 36 -77.1727 37 -78.8272 38 -77.6479 39 -78.0560 40 -78.4290 41 -78.2563 42 -78.4242 43 -77.6786 44 -78.2467 45 -78.3386 46 -77.4746 47 -78.3378 48 -77.9963 49 -77.9710 50 -77.8720 51 -78.2155 52 -78.3225 53 -77.8580 54 -78.1398 55 -78.5189 56 -78.2792 57 -78.2824 58 -77.8053 59 -77.1727 60 -77.7991 61 -78.0641 62 -78.5258 63 -78.5666 64 -78.8211 65 -78.6423 66 -78.8159 67 -78.4124 68 -78.1696 69 -78.8272 70 -78.7482 71 -79.1464 72 -78.5417 73 -78.6722 74 -78.8816 75 -78.1864 76 -78.0560 77 -78.4290 78 -78.0691 79 -78.2563 80 -78.4242 81 -77.6786 82 -78.2481 83 -78.2467 84 -78.3386 85 -77.4746 86 -78.1262 87 -78.3378 88 -77.9963 89 -77.9710 90 -78.1150 91 -78.2155 92 -78.3225 93 -78.0934 94 -78.1398 95 -78.5189 96 -78.1868 97 -78.2792 98 -78.2824 99 -77.8053 100 -78.1106 101 -77.7991 102 -78.0641 103 -77.8200 104 -78.5258 105 -78.8261 106 -78.1376 107 -78.8957 108 -78.5666 109 -78.8211 110 -78.6423 111 -78.7423 112 -78.8159 113 -78.4124 114 -78.1696 115 -78.8123 116 -78.7482 117 -79.1464 118 -79.2295 119 -78.5417 120 -78.6722 121 -78.8816 122 -78.6571 123 -78.1864 124 -78.5814 125 -78.0691 126 -78.2481 127 -78.1262 128 -78.1150 129 -78.0934 130 -78.1868 131 -78.1106 132 -77.8200 133 -78.8261 134 -78.1376 135 -78.8957 136 -78.7423 137 -78.8123 138 -79.2295 139 -78.6571 140 -78.5814 141 -42.5881 142 -42.1134 143 -41.8538 144 -42.1814 145 -41.8359 146 -42.1011 147 -41.4721 148 -41.5762 149 -42.3411 150 -42.4353 151 -41.9484 152 -41.8401 153 -41.7900 154 -42.1920 155 -41.7714 156 -41.2579 157 -42.5881 158 -42.0351 159 -42.3727 160 -42.1134 161 -42.0366 162 -42.3991 163 -41.5546 164 -42.1285 165 -42.8398 166 -42.1213 167 -42.0829 168 -41.8188 169 -41.6570 170 -42.3107 171 -41.8538 172 -42.6241 173 -42.1814 174 -42.2484 175 -41.3578 176 -43.0457 177 -41.5691 178 -40.9130 179 -41.8359 180 -42.1011 181 -41.4721 182 -41.8435 183 -41.5762 184 -42.3411 185 -42.4354 186 -42.3173 187 -41.9484 188 -41.8401 189 -41.7900 190 -42.1758 191 -42.1920 192 -41.7714 193 -41.2579 194 -41.7028 195 -42.0351 196 -42.3727 197 -42.6987 198 -42.0366 199 -42.3991 200 -42.8486 201 -41.5546 202 -42.1285 203 -42.8398 204 -42.1982 205 -42.1213 206 -42.0829 207 -41.8188 208 -41.9246 209 -41.6570 210 -42.1952 211 -42.3107 212 -42.1901 213 -42.6241 214 -42.2484 215 -41.3578 216 -43.0457 217 -41.5691 218 -40.9130 219 -41.8435 220 -42.3173 221 -42.1758 222 -41.7028 223 -42.6987 224 -42.8486 225 -42.1982 226 -41.9246 227 -42.1952 228 -42.1901 229 -39.1498 230 -38.5381 231 -38.7526 232 -38.6708 233 -38.8178 234 -39.1498 235 -38.9799 236 -38.5381 237 -38.7643 238 -38.7526 239 -38.6708 240 -38.8178 241 -38.7970 242 -38.9799 243 -38.7643 244 -38.7970 245 -96.5086 246 -96.3195 247 -97.0104 248 -96.6613 249 -96.7297 250 -96.5086 251 -97.3680 252 -96.3195 253 -97.2345 254 -97.0104 255 -96.6613 256 -96.7297 257 -96.1822 258 -97.3680 259 -97.2345 260 -96.1822 E-fermi : -3.4395 XC(G=0): -4.1923 alpha+bet : -3.4415 Fermi energy: -3.4395150289 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8564 2.00000 2 -31.8564 2.00000 3 -31.7020 2.00000 4 -31.7020 2.00000 5 -31.5464 2.00000 6 -31.5464 2.00000 7 -31.5242 2.00000 8 -31.5242 2.00000 9 -31.4988 2.00000 10 -31.4988 2.00000 11 -31.4794 2.00000 12 -31.4794 2.00000 13 -31.3899 2.00000 14 -31.3899 2.00000 15 -31.2587 2.00000 16 -31.2587 2.00000 17 -27.1724 2.00000 18 -27.1724 2.00000 19 -27.1499 2.00000 20 -27.1499 2.00000 21 -27.0362 2.00000 22 -27.0362 2.00000 23 -26.9674 2.00000 24 -26.9674 2.00000 25 -26.9008 2.00000 26 -26.9008 2.00000 27 -26.8209 2.00000 28 -26.8209 2.00000 29 -26.4912 2.00000 30 -26.4912 2.00000 31 -26.3737 2.00000 32 -26.3737 2.00000 33 -23.8994 2.00000 34 -23.8994 2.00000 35 -23.7728 2.00000 36 -23.7728 2.00000 37 -23.6495 2.00000 38 -23.6495 2.00000 39 -23.6118 2.00000 40 -23.6111 2.00000 41 -23.6039 2.00000 42 -23.6028 2.00000 43 -23.4923 2.00000 44 -23.4920 2.00000 45 -23.4509 2.00000 46 -23.4502 2.00000 47 -23.4478 2.00000 48 -23.4475 2.00000 49 -23.4169 2.00000 50 -23.4156 2.00000 51 -23.3776 2.00000 52 -23.3776 2.00000 53 -23.3276 2.00000 54 -23.3266 2.00000 55 -23.3119 2.00000 56 -23.3117 2.00000 57 -23.2939 2.00000 58 -23.2933 2.00000 59 -23.2597 2.00000 60 -23.2590 2.00000 61 -23.1982 2.00000 62 -23.1976 2.00000 63 -23.1838 2.00000 64 -23.1836 2.00000 65 -23.1765 2.00000 66 -23.1764 2.00000 67 -23.1617 2.00000 68 -23.1608 2.00000 69 -23.0934 2.00000 70 -23.0930 2.00000 71 -22.9734 2.00000 72 -22.9734 2.00000 73 -22.9633 2.00000 74 -22.9621 2.00000 75 -22.9568 2.00000 76 -22.9555 2.00000 77 -22.9254 2.00000 78 -22.9254 2.00000 79 -22.8913 2.00000 80 -22.8911 2.00000 81 -22.8780 2.00000 82 -22.8779 2.00000 83 -22.8641 2.00000 84 -22.8636 2.00000 85 -22.8404 2.00000 86 -22.8404 2.00000 87 -22.8067 2.00000 88 -22.8066 2.00000 89 -22.7846 2.00000 90 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-.808E+02 0.122E-11 0.853E-13 -.161E-10 -.187E+03 0.911E+02 0.809E+02 -.596E-03 -.819E-03 -.106E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.29385 15.12962 10.31221 0.015535 -0.037623 0.003784 -0.39727 6.26778 12.68007 0.005608 0.003753 0.002944 2.34841 2.39667 10.31221 0.015535 -0.037623 0.003784 1.54583 10.11268 15.99067 0.000797 -0.000229 -0.006372 5.81741 15.37302 9.78462 0.016508 0.013453 -0.018897 8.53262 7.55486 18.84700 -0.003859 0.005704 0.007445 3.72683 12.77597 12.82291 0.004332 0.000754 0.014586 -1.45183 19.00073 12.68007 0.005608 0.003753 0.002944 8.14331 13.94157 18.88165 -0.000974 0.001047 -0.004263 0.49127 22.84563 15.99067 0.000797 -0.000229 -0.006372 6.87197 2.64006 9.78462 0.016508 0.013453 -0.018897 6.25817 10.19842 15.96676 0.000126 -0.002774 -0.002213 7.47806 20.28781 18.84700 -0.003859 0.005704 0.007445 4.78139 0.04301 12.82291 0.004332 0.000754 0.014586 9.19786 1.20862 18.88165 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-0.011656 6.95944 7.12551 11.26183 0.014432 -0.002311 0.012749 0.79089 18.24238 14.06230 -0.002127 -0.011338 -0.007828 7.18470 0.37753 20.45249 -0.014586 -0.008103 0.003319 7.68148 8.40225 11.86113 0.002306 -0.009635 0.002137 0.03853 16.92537 13.62530 -0.002082 -0.023251 -0.007128 7.60080 1.89091 20.92068 -0.009900 0.013805 0.008874 2.67228 7.78311 16.65836 0.002883 -0.027313 -0.014864 4.97827 17.66058 8.80885 0.029227 -0.023003 -0.015735 2.63126 5.41381 19.72116 0.005875 -0.000167 -0.010800 1.91551 8.38114 17.92186 0.010782 0.000139 -0.017954 6.38849 17.30818 8.26599 0.016918 0.015013 -0.005738 1.43892 5.27879 20.68590 0.021474 0.008905 0.007246 8.59538 0.57624 10.65223 -0.004854 0.005822 -0.001791 7.52721 10.72147 13.39960 -0.008896 -0.008300 -0.006590 -1.01512 15.17522 11.26750 0.005137 0.021075 0.001621 7.04091 0.26677 10.59822 0.025985 0.020503 -0.009010 6.01173 10.89825 13.60151 -0.013460 -0.002540 0.000127 -0.18303 14.46906 12.45199 0.009251 0.013456 -0.006650 1.05537 8.51074 11.80417 -0.002777 -0.004818 0.002694 6.70648 17.02642 13.83752 -0.004982 -0.003746 -0.002229 0.64698 1.11563 21.18167 0.014118 0.006308 -0.019346 1.18079 8.33635 13.35605 0.003589 0.009274 0.014785 6.30610 16.94693 12.31507 0.001830 -0.004941 0.000351 0.97830 2.53467 20.61674 -0.001252 0.004603 -0.001072 2.10486 8.21551 8.95998 0.000532 0.002349 -0.001845 2.58554 7.18323 7.86653 0.004567 0.001028 0.000982 0.58802 24.32397 11.65498 -0.000380 -0.003212 -0.019893 5.77194 14.26438 13.76594 -0.002191 0.000315 0.003844 0.24906 24.46990 13.17641 0.011971 -0.000028 -0.011656 6.30054 12.78399 13.73989 -0.001202 -0.001138 0.003240 5.09627 19.33512 18.44190 -0.015824 -0.002923 -0.009242 -0.01526 21.40549 20.01818 0.005406 0.002008 -0.020316 5.00384 20.93783 18.49281 -0.005753 0.007557 0.024315 0.37344 19.81241 19.85749 -0.000911 -0.003774 0.000477 5.90488 19.85847 11.26183 0.014432 -0.002311 0.012749 1.84544 5.50943 14.06230 -0.002127 -0.011338 -0.007828 6.13014 13.11048 20.45249 -0.014586 -0.008103 0.003319 0.66997 14.92751 17.75590 0.036933 0.033513 0.012255 6.62692 21.13521 11.86113 0.002306 -0.009635 0.002137 1.09309 4.19242 13.62530 -0.002082 -0.023251 -0.007128 6.54625 14.62387 20.92068 -0.009900 0.013805 0.008874 -0.15577 14.31450 16.53786 0.002108 0.004810 -0.027794 1.61772 20.51606 16.65836 0.002883 -0.027313 -0.014864 6.03282 4.92762 8.80885 0.029227 -0.023003 -0.015735 1.57670 18.14676 19.72116 0.005875 -0.000167 -0.010800 4.29663 9.38050 17.50659 -0.008109 -0.006718 0.010350 0.86095 21.11409 17.92186 0.010782 0.000139 -0.017954 7.44304 4.57523 8.26599 0.016918 0.015013 -0.005738 0.38436 18.01175 20.68590 0.021474 0.008905 0.007246 5.15390 10.33533 18.42847 -0.010962 0.002014 -0.005561 6.47265 23.45443 13.39960 -0.008896 -0.008300 -0.006590 0.03944 2.44227 11.26750 0.005137 0.021075 0.001621 -0.45654 11.63075 15.39311 -0.005187 -0.010998 -0.007239 4.95717 23.63121 13.60151 -0.013460 -0.002540 0.000127 0.87153 1.73610 12.45199 0.009251 0.013456 -0.006650 0.73778 12.61002 15.10480 -0.021000 -0.003356 -0.006860 0.00081 21.24369 11.80417 -0.002777 -0.004818 0.002694 7.76103 4.29346 13.83752 -0.004982 -0.003746 -0.002229 -0.40758 13.84858 21.18167 0.014118 0.006308 -0.019346 6.64136 14.57074 16.75478 0.004606 -0.029431 0.017356 0.12624 21.06930 13.35605 0.003589 0.009274 0.014785 7.36066 4.21397 12.31507 0.001830 -0.004941 0.000351 -0.07626 15.26763 20.61674 -0.001252 0.004603 -0.001072 6.26809 13.05785 17.00805 -0.000720 -0.000856 -0.012514 1.05030 20.94846 8.95998 0.000532 0.002349 -0.001845 5.05515 17.60994 16.89554 -0.001704 -0.008484 -0.000715 1.53099 19.91619 7.86653 0.004567 0.001028 0.000982 3.61164 18.10801 17.27487 -0.004862 0.005256 -0.003391 6.82650 1.53143 13.76594 -0.002191 0.000315 0.003844 7.35510 0.05104 13.73989 -0.001202 -0.001138 0.003240 6.15083 6.60217 18.44190 -0.015824 -0.002923 -0.009242 1.03930 8.67253 20.01818 0.005406 0.002008 -0.020316 6.05840 8.20488 18.49281 -0.005753 0.007557 0.024315 1.42800 7.07945 19.85749 -0.000911 -0.003774 0.000477 1.72453 2.19456 17.75590 0.036933 0.033513 0.012255 0.89879 1.58155 16.53786 0.002108 0.004810 -0.027794 3.24207 22.11346 17.50659 -0.008109 -0.006718 0.010350 4.09934 23.06829 18.42847 -0.010962 0.002014 -0.005561 -1.51110 24.36371 15.39311 -0.005187 -0.010998 -0.007239 -0.31678 25.34298 15.10480 -0.021000 -0.003356 -0.006860 7.69592 1.83779 16.75478 0.004606 -0.029431 0.017356 7.32265 0.32489 17.00805 -0.000720 -0.000856 -0.012514 6.10971 4.87698 16.89554 -0.001704 -0.008484 -0.000715 4.66620 5.37505 17.27487 -0.004862 0.005256 -0.003391 8.83255 7.93015 9.20345 0.004392 -0.000162 -0.002509 4.73249 9.94259 10.30167 0.000813 0.000808 0.005780 5.81763 6.65575 14.12684 0.001724 -0.004726 -0.004711 1.88254 19.03447 11.15550 0.001968 -0.003678 0.004025 5.85904 2.64168 18.81915 0.005713 -0.005242 0.003380 7.77800 20.66311 9.20345 0.004392 -0.000162 -0.002509 -0.77756 17.41846 16.68492 0.006507 -0.000504 -0.000284 3.67793 22.67554 10.30167 0.000813 0.000808 0.005780 2.80513 15.69865 15.35841 -0.001274 0.004774 0.001015 4.76307 19.38871 14.12684 0.001724 -0.004726 -0.004711 2.93710 6.30152 11.15550 0.001968 -0.003678 0.004025 4.80448 15.37463 18.81915 0.005713 -0.005242 0.003380 1.90848 12.65870 19.00808 0.006197 0.000812 0.007020 0.27700 4.68551 16.68492 0.006507 -0.000504 -0.000284 3.85969 2.96569 15.35841 -0.001274 0.004774 0.001015 0.85392 25.39166 19.00808 0.006197 0.000812 0.007020 1.62638 9.73026 10.34217 0.001458 -0.005263 -0.001414 7.71537 10.30724 11.24856 -0.004728 0.002042 -0.000350 3.04375 6.03787 15.66762 0.005294 -0.001027 -0.003158 4.65779 19.67717 9.63707 -0.002352 -0.003622 0.002062 2.90349 3.58551 18.39167 -0.000710 0.000300 -0.000066 0.57182 22.46321 10.34217 0.001458 -0.005263 -0.001414 5.96261 16.20834 15.57395 0.003037 -0.005554 -0.007031 6.66081 23.04019 11.24856 -0.004728 0.002042 -0.000350 -0.16350 14.95419 14.53641 -0.001067 -0.004335 0.005768 1.98919 18.77083 15.66762 0.005294 -0.001027 -0.003158 5.71235 6.94421 9.63707 -0.002352 -0.003622 0.002062 1.84893 16.31847 18.39167 -0.000710 0.000300 -0.000066 4.72867 11.84495 19.84894 -0.004054 -0.008197 0.010651 7.01717 3.47538 15.57395 0.003037 -0.005554 -0.007031 0.89105 2.22123 14.53641 -0.001067 -0.004335 0.005768 3.67411 24.57791 19.84894 -0.004054 -0.008197 0.010651 ----------------------------------------------------------------------------------- total drift: -0.012124 -0.025362 0.059025 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4317462887 eV energy without entropy= -1372.4317462887 energy(sigma->0) = -1372.43174629 d Force = 0.6178743E-03[ 0.429E-05, 0.123E-02] d Energy = 0.6011566E-03 0.167E-04 d Force = 0.1134746E+02[ 0.114E+02, 0.113E+02] d Ewald = 0.1134746E+02-0.944E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.2160020E-02 (-0.2442293E-01) number of electron 1119.9999989 magnetization augmentation part 70.0742541 magnetization free energy = -0.135171094987E+04 energy without entropy= -0.135171094987E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.5514644E-03 (-0.6113426E-03) number of electron 1119.9999989 magnetization augmentation part 70.0733364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 0.9068 free energy = -0.135171150133E+04 energy without entropy= -0.135171150133E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2609355E-04 (-0.1296754E-04) number of electron 1119.9999989 magnetization augmentation part 70.0738439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 1.0682 1.7144 free energy = -0.135171147524E+04 energy without entropy= -0.135171147524E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3518740E-05 (-0.1041856E-04) number of electron 1119.9999989 magnetization augmentation part 70.0743500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2735 1.9292 1.0080 0.8832 free energy = -0.135171147172E+04 energy without entropy= -0.135171147172E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.3288587E-06 (-0.1304059E-05) number of electron 1119.9999989 magnetization augmentation part 70.0743500 magnetization free energy = -0.135171147139E+04 energy without entropy= -0.135171147139E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3179 2 -42.6867 3 -43.3179 4 -42.7455 5 -42.8570 6 -42.8482 7 -42.6785 8 -42.6867 9 -42.5659 10 -42.7455 11 -42.8570 12 -42.9018 13 -42.8482 14 -42.6785 15 -42.5659 16 -42.9018 17 -98.0380 18 -98.7394 19 -98.6925 20 -98.1420 21 -98.0380 22 -98.4835 23 -98.7531 24 -98.7394 25 -98.6925 26 -98.1420 27 -98.6073 28 -98.4835 29 -98.7531 30 -98.4766 31 -98.6073 32 -98.4766 33 -77.6479 34 -77.8701 35 -77.8582 36 -77.1748 37 -78.8269 38 -77.6479 39 -78.0580 40 -78.4291 41 -78.2541 42 -78.4255 43 -77.6774 44 -78.2475 45 -78.3387 46 -77.4721 47 -78.3355 48 -77.9974 49 -77.9687 50 -77.8701 51 -78.2174 52 -78.3217 53 -77.8582 54 -78.1387 55 -78.5170 56 -78.2789 57 -78.2828 58 -77.8073 59 -77.1748 60 -77.7994 61 -78.0669 62 -78.5264 63 -78.5679 64 -78.8226 65 -78.6409 66 -78.8140 67 -78.4124 68 -78.1730 69 -78.8269 70 -78.7464 71 -79.1466 72 -78.5414 73 -78.6718 74 -78.8830 75 -78.1863 76 -78.0580 77 -78.4291 78 -78.0677 79 -78.2541 80 -78.4255 81 -77.6774 82 -78.2467 83 -78.2475 84 -78.3387 85 -77.4721 86 -78.1220 87 -78.3355 88 -77.9974 89 -77.9687 90 -78.1146 91 -78.2174 92 -78.3217 93 -78.0918 94 -78.1387 95 -78.5170 96 -78.1840 97 -78.2789 98 -78.2828 99 -77.8074 100 -78.1104 101 -77.7994 102 -78.0669 103 -77.8204 104 -78.5264 105 -78.8250 106 -78.1372 107 -78.8923 108 -78.5679 109 -78.8226 110 -78.6409 111 -78.7396 112 -78.8140 113 -78.4124 114 -78.1730 115 -78.8107 116 -78.7464 117 -79.1466 118 -79.2293 119 -78.5414 120 -78.6718 121 -78.8830 122 -78.6555 123 -78.1863 124 -78.5811 125 -78.0677 126 -78.2467 127 -78.1220 128 -78.1146 129 -78.0918 130 -78.1840 131 -78.1104 132 -77.8204 133 -78.8250 134 -78.1372 135 -78.8923 136 -78.7396 137 -78.8107 138 -79.2293 139 -78.6555 140 -78.5811 141 -42.5875 142 -42.1126 143 -41.8518 144 -42.1832 145 -41.8373 146 -42.1035 147 -41.4690 148 -41.5789 149 -42.3405 150 -42.4326 151 -41.9439 152 -41.8427 153 -41.7895 154 -42.1925 155 -41.7698 156 -41.2618 157 -42.5875 158 -42.0324 159 -42.3721 160 -42.1126 161 -42.0338 162 -42.3991 163 -41.5554 164 -42.1274 165 -42.8449 166 -42.1182 167 -42.0819 168 -41.8189 169 -41.6569 170 -42.3102 171 -41.8518 172 -42.6239 173 -42.1832 174 -42.2480 175 -41.3553 176 -43.0453 177 -41.5689 178 -40.9066 179 -41.8373 180 -42.1035 181 -41.4690 182 -41.8370 183 -41.5789 184 -42.3405 185 -42.4326 186 -42.3136 187 -41.9439 188 -41.8427 189 -41.7895 190 -42.1723 191 -42.1925 192 -41.7698 193 -41.2618 194 -41.7009 195 -42.0324 196 -42.3721 197 -42.7002 198 -42.0338 199 -42.3991 200 -42.8491 201 -41.5554 202 -42.1274 203 -42.8449 204 -42.1984 205 -42.1182 206 -42.0819 207 -41.8189 208 -41.9213 209 -41.6569 210 -42.1955 211 -42.3102 212 -42.1884 213 -42.6239 214 -42.2480 215 -41.3553 216 -43.0453 217 -41.5689 218 -40.9066 219 -41.8370 220 -42.3136 221 -42.1723 222 -41.7009 223 -42.7002 224 -42.8491 225 -42.1984 226 -41.9213 227 -42.1955 228 -42.1884 229 -39.1502 230 -38.5383 231 -38.7523 232 -38.6715 233 -38.8181 234 -39.1502 235 -38.9803 236 -38.5383 237 -38.7643 238 -38.7523 239 -38.6715 240 -38.8181 241 -38.7969 242 -38.9803 243 -38.7643 244 -38.7969 245 -96.5088 246 -96.3193 247 -97.0113 248 -96.6613 249 -96.7311 250 -96.5088 251 -97.3674 252 -96.3193 253 -97.2355 254 -97.0113 255 -96.6613 256 -96.7311 257 -96.1821 258 -97.3674 259 -97.2355 260 -96.1821 E-fermi : -3.4395 XC(G=0): -4.1906 alpha+bet : -3.4415 Fermi energy: -3.4394584675 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8568 2.00000 2 -31.8568 2.00000 3 -31.7023 2.00000 4 -31.7023 2.00000 5 -31.5467 2.00000 6 -31.5467 2.00000 7 -31.5241 2.00000 8 -31.5241 2.00000 9 -31.4987 2.00000 10 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8.80869 0.026645 -0.014283 -0.012982 2.63143 5.41415 19.72077 0.000021 0.005661 -0.004268 1.91553 8.38087 17.92127 0.005617 -0.001040 -0.012951 6.38903 17.30818 8.26585 0.007780 0.015243 -0.003529 1.43985 5.27893 20.68649 0.016004 0.007222 0.007230 8.59585 0.57726 10.65262 -0.008500 0.005490 -0.002681 7.52659 10.72068 13.39927 -0.012366 -0.006928 -0.006837 -1.01477 15.17607 11.26744 0.007365 0.018619 0.002105 7.04130 0.26693 10.59800 0.027255 0.020423 -0.008796 6.01081 10.89823 13.60226 -0.005821 -0.001448 0.000240 -0.18274 14.46977 12.45200 0.009325 0.013089 -0.006928 1.05520 8.51059 11.80438 -0.002836 -0.004449 0.001427 6.70621 17.02643 13.83771 -0.004895 -0.003737 -0.003765 0.64730 1.11601 21.18162 0.007177 -0.005515 -0.007441 1.18142 8.33629 13.35616 0.000664 0.004903 0.008265 6.30609 16.94670 12.31508 0.002270 -0.004435 0.001975 0.97818 2.53444 20.61721 0.000670 0.005978 -0.005362 2.10485 8.21567 8.95999 0.001009 0.002773 -0.001555 2.58600 7.18332 7.86679 0.003579 0.001239 0.001937 0.58798 24.32432 11.65444 0.001988 0.003212 -0.013007 5.77186 14.26409 13.76630 -0.001663 0.002931 0.005716 0.24912 24.46961 13.17577 0.011307 -0.000390 -0.008002 6.30080 12.78386 13.74002 0.000813 -0.003224 0.004559 5.09622 19.33444 18.44202 -0.013293 0.001312 -0.007064 -0.01455 21.40629 20.01759 0.005989 0.008737 -0.015668 5.00316 20.93716 18.49467 -0.002517 0.004523 0.023639 0.37379 19.81257 19.85801 -0.007980 0.004280 -0.004531 5.90490 19.85823 11.26187 0.012558 -0.004570 0.010518 1.84536 5.50862 14.06251 0.000348 -0.006448 -0.005940 6.12948 13.11019 20.45240 -0.011540 -0.003931 0.003856 0.67064 14.92804 17.75631 0.028370 0.023708 0.008191 6.62667 21.13460 11.86131 0.004088 -0.002888 0.002099 1.09282 4.19208 13.62537 -0.002844 -0.017868 -0.010122 6.54583 14.62405 20.92060 -0.008772 0.007556 0.006158 -0.15532 14.31449 16.53800 0.004136 0.003941 -0.019480 1.61803 20.51593 16.65771 -0.000168 -0.017115 -0.009066 6.03290 4.92780 8.80869 0.026645 -0.014283 -0.012982 1.57688 18.14711 19.72077 0.000021 0.005661 -0.004268 4.29605 9.38039 17.50717 -0.001208 -0.002964 0.010898 0.86097 21.11383 17.92127 0.005617 -0.001040 -0.012951 7.44359 4.57522 8.26585 0.007780 0.015243 -0.003529 0.38529 18.01188 20.68649 0.016004 0.007222 0.007230 5.15434 10.33575 18.42819 -0.013471 -0.002032 -0.008278 6.47203 23.45363 13.39927 -0.012366 -0.006928 -0.006837 0.03979 2.44312 11.26744 0.007365 0.018619 0.002105 -0.45765 11.62997 15.39196 -0.008011 -0.010155 -0.004790 4.95626 23.63119 13.60226 -0.005821 -0.001448 0.000240 0.87182 1.73681 12.45200 0.009325 0.013089 -0.006928 0.73583 12.61028 15.10357 -0.020468 0.000400 -0.005612 0.00064 21.24355 11.80438 -0.002836 -0.004449 0.001427 7.76077 4.29347 13.83771 -0.004895 -0.003737 -0.003765 -0.40726 13.84896 21.18162 0.007177 -0.005515 -0.007441 6.64156 14.57048 16.75408 0.003885 -0.025026 0.013664 0.12687 21.06925 13.35616 0.000664 0.004903 0.008265 7.36065 4.21375 12.31508 0.002270 -0.004435 0.001975 -0.07638 15.26740 20.61721 0.000670 0.005978 -0.005362 6.26848 13.05755 17.00759 0.001018 0.003063 -0.011414 1.05029 20.94863 8.95999 0.001009 0.002773 -0.001555 5.05499 17.61010 16.89518 -0.003228 -0.008896 -0.003445 1.53144 19.91627 7.86679 0.003579 0.001239 0.001937 3.61125 18.10896 17.27452 0.001165 0.002884 -0.004617 6.82642 1.53113 13.76630 -0.001663 0.002931 0.005716 7.35536 0.05090 13.74002 0.000813 -0.003224 0.004559 6.15078 6.60149 18.44202 -0.013293 0.001312 -0.007064 1.04001 8.67334 20.01759 0.005989 0.008737 -0.015668 6.05772 8.20421 18.49467 -0.002517 0.004523 0.023639 1.42835 7.07961 19.85801 -0.007980 0.004280 -0.004531 1.72520 2.19508 17.75631 0.028370 0.023708 0.008191 0.89924 1.58154 16.53800 0.004136 0.003941 -0.019480 3.24149 22.11334 17.50717 -0.001208 -0.002964 0.010898 4.09978 23.06870 18.42819 -0.013471 -0.002032 -0.008278 -1.51221 24.36292 15.39196 -0.008011 -0.010155 -0.004790 -0.31873 25.34323 15.10357 -0.020468 0.000400 -0.005612 7.69612 1.83752 16.75408 0.003885 -0.025026 0.013664 7.32304 0.32459 17.00759 0.001018 0.003063 -0.011414 6.10955 4.87714 16.89518 -0.003228 -0.008896 -0.003445 4.66581 5.37601 17.27452 0.001165 0.002884 -0.004617 8.83283 7.93036 9.20324 0.004070 0.000159 -0.002318 4.73270 9.94262 10.30201 0.000955 0.000772 0.006286 5.81757 6.65580 14.12622 0.001838 -0.004778 -0.004596 1.88262 19.03441 11.15550 0.001578 -0.003389 0.003791 5.85949 2.64166 18.81887 0.005210 -0.004099 0.003273 7.77827 20.66332 9.20324 0.004070 0.000159 -0.002318 -0.77703 17.41858 16.68478 0.005781 0.000048 -0.000377 3.67815 22.67557 10.30201 0.000955 0.000772 0.006286 2.80514 15.69868 15.35843 -0.001148 0.003903 0.001090 4.76301 19.38875 14.12622 0.001838 -0.004778 -0.004596 2.93718 6.30145 11.15550 0.001578 -0.003389 0.003791 4.80493 15.37461 18.81887 0.005210 -0.004099 0.003273 1.90860 12.65846 19.00883 0.005792 -0.000563 0.005311 0.27753 4.68562 16.68478 0.005781 0.000048 -0.000377 3.85969 2.96573 15.35843 -0.001148 0.003903 0.001090 0.85404 25.39142 19.00883 0.005792 -0.000563 0.005311 1.62657 9.73025 10.34210 0.000782 -0.004677 -0.000501 7.71537 10.30682 11.24895 -0.004565 0.001407 -0.000903 3.04451 6.03802 15.66704 0.004579 0.000238 -0.002876 4.65776 19.67708 9.63725 -0.002588 -0.003085 0.002537 2.90340 3.58614 18.39113 0.000362 0.000984 0.001373 0.57201 22.46321 10.34210 0.000782 -0.004677 -0.000501 5.96252 16.20810 15.57374 0.002743 -0.004460 -0.006756 6.66081 23.03977 11.24895 -0.004565 0.001407 -0.000903 -0.16366 14.95380 14.53636 -0.000653 -0.003913 0.006108 1.98995 18.77097 15.66704 0.004579 0.000238 -0.002876 5.71232 6.94412 9.63725 -0.002588 -0.003085 0.002537 1.84884 16.31909 18.39113 0.000362 0.000984 0.001373 4.72832 11.84431 19.85000 -0.003508 -0.007943 0.009855 7.01708 3.47514 15.57374 0.002743 -0.004460 -0.006756 0.89090 2.22084 14.53636 -0.000653 -0.003913 0.006108 3.67376 24.57726 19.85000 -0.003508 -0.007943 0.009855 ----------------------------------------------------------------------------------- total drift: 0.006312 -0.018521 0.052896 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4331370108 eV energy without entropy= -1372.4331370108 energy(sigma->0) = -1372.43313701 d Force = 0.1381909E-02[ 0.118E-02, 0.159E-02] d Energy = 0.1390722E-02-0.881E-05 d Force = 0.8798738E+01[ 0.880E+01, 0.880E+01] d Ewald = 0.8798741E+01-0.296E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001391 1 .order -0.001382 -0.001586 -0.001178 (g-gl).g = 0.841E-02 g.g = 0.844E-02 gl.gl = 0.636E-02 g(Force) = 0.844E-02 g(Stress)= 0.000E+00 ortho = 0.121E-04 gamma = 1.32336 trial = 0.18751 opt step = 0.72984 (harmonic = 0.72984) maximal distance =0.00721908 next E = -1372.434832 (d E = -0.00309) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1315590E-02 (-0.2044659E+00) number of electron 1119.9999987 magnetization augmentation part 70.0758524 magnetization free energy = -0.135171278731E+04 energy without entropy= -0.135171278731E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4571606E-02 (-0.5079035E-02) number of electron 1119.9999987 magnetization augmentation part 70.0733460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9089 0.9089 free energy = -0.135171735892E+04 energy without entropy= -0.135171735892E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2355977E-03 (-0.1100545E-03) number of electron 1119.9999987 magnetization augmentation part 70.0746401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 1.0720 1.6973 free energy = -0.135171712332E+04 energy without entropy= -0.135171712332E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6150367E-04 (-0.8701523E-04) number of electron 1119.9999987 magnetization augmentation part 70.0760084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2739 1.9347 1.0022 0.8848 free energy = -0.135171706181E+04 energy without entropy= -0.135171706181E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.6426533E-05 (-0.1414837E-04) number of electron 1119.9999987 magnetization augmentation part 70.0755254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 2.4078 1.0414 1.0414 0.8255 free energy = -0.135171705539E+04 energy without entropy= -0.135171705539E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.2061075E-05 (-0.4751515E-05) number of electron 1119.9999987 magnetization augmentation part 70.0755254 magnetization free energy = -0.135171705745E+04 energy without entropy= -0.135171705745E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3179 2 -42.6880 3 -43.3179 4 -42.7416 5 -42.8591 6 -42.8456 7 -42.6778 8 -42.6880 9 -42.5669 10 -42.7416 11 -42.8591 12 -42.8996 13 -42.8456 14 -42.6778 15 -42.5669 16 -42.8996 17 -98.0376 18 -98.7364 19 -98.6928 20 -98.1376 21 -98.0376 22 -98.4843 23 -98.7530 24 -98.7364 25 -98.6928 26 -98.1376 27 -98.6026 28 -98.4843 29 -98.7530 30 -98.4723 31 -98.6026 32 -98.4723 33 -77.6475 34 -77.8640 35 -77.8584 36 -77.1802 37 -78.8252 38 -77.6475 39 -78.0632 40 -78.4293 41 -78.2478 42 -78.4286 43 -77.6742 44 -78.2501 45 -78.3382 46 -77.4642 47 -78.3285 48 -78.0001 49 -77.9624 50 -77.8640 51 -78.2213 52 -78.3203 53 -77.8584 54 -78.1367 55 -78.5099 56 -78.2771 57 -78.2832 58 -77.8119 59 -77.1802 60 -77.7991 61 -78.0736 62 -78.5270 63 -78.5714 64 -78.8267 65 -78.6365 66 -78.8086 67 -78.4117 68 -78.1828 69 -78.8252 70 -78.7404 71 -79.1461 72 -78.5401 73 -78.6709 74 -78.8872 75 -78.1857 76 -78.0632 77 -78.4293 78 -78.0638 79 -78.2478 80 -78.4286 81 -77.6742 82 -78.2420 83 -78.2501 84 -78.3382 85 -77.4642 86 -78.1095 87 -78.3285 88 -78.0001 89 -77.9624 90 -78.1143 91 -78.2213 92 -78.3203 93 -78.0866 94 -78.1367 95 -78.5099 96 -78.1765 97 -78.2771 98 -78.2832 99 -77.8119 100 -78.1097 101 -77.7991 102 -78.0736 103 -77.8211 104 -78.5270 105 -78.8212 106 -78.1366 107 -78.8814 108 -78.5714 109 -78.8267 110 -78.6365 111 -78.7323 112 -78.8086 113 -78.4117 114 -78.1828 115 -78.8056 116 -78.7404 117 -79.1461 118 -79.2278 119 -78.5401 120 -78.6709 121 -78.8872 122 -78.6517 123 -78.1857 124 -78.5804 125 -78.0638 126 -78.2420 127 -78.1095 128 -78.1143 129 -78.0866 130 -78.1765 131 -78.1097 132 -77.8211 133 -78.8212 134 -78.1366 135 -78.8814 136 -78.7323 137 -78.8056 138 -79.2278 139 -78.6516 140 -78.5804 141 -42.5838 142 -42.1091 143 -41.8443 144 -42.1865 145 -41.8416 146 -42.1113 147 -41.4602 148 -41.5869 149 -42.3391 150 -42.4247 151 -41.9305 152 -41.8499 153 -41.7881 154 -42.1935 155 -41.7644 156 -41.2729 157 -42.5838 158 -42.0239 159 -42.3690 160 -42.1091 161 -42.0249 162 -42.3980 163 -41.5578 164 -42.1245 165 -42.8599 166 -42.1089 167 -42.0789 168 -41.8191 169 -41.6564 170 -42.3090 171 -41.8443 172 -42.6225 173 -42.1865 174 -42.2457 175 -41.3480 176 -43.0426 177 -41.5691 178 -40.8876 179 -41.8416 180 -42.1113 181 -41.4602 182 -41.8187 183 -41.5869 184 -42.3391 185 -42.4247 186 -42.3036 187 -41.9305 188 -41.8499 189 -41.7881 190 -42.1619 191 -42.1935 192 -41.7644 193 -41.2729 194 -41.6962 195 -42.0239 196 -42.3690 197 -42.7025 198 -42.0249 199 -42.3980 200 -42.8493 201 -41.5578 202 -42.1245 203 -42.8599 204 -42.2000 205 -42.1089 206 -42.0789 207 -41.8191 208 -41.9123 209 -41.6564 210 -42.1974 211 -42.3090 212 -42.1839 213 -42.6225 214 -42.2457 215 -41.3480 216 -43.0426 217 -41.5691 218 -40.8876 219 -41.8187 220 -42.3036 221 -42.1619 222 -41.6962 223 -42.7025 224 -42.8494 225 -42.2000 226 -41.9123 227 -42.1974 228 -42.1839 229 -39.1514 230 -38.5386 231 -38.7527 232 -38.6730 233 -38.8199 234 -39.1514 235 -38.9824 236 -38.5386 237 -38.7651 238 -38.7527 239 -38.6730 240 -38.8199 241 -38.7971 242 -38.9824 243 -38.7651 244 -38.7971 245 -96.5089 246 -96.3186 247 -97.0142 248 -96.6611 249 -96.7352 250 -96.5089 251 -97.3667 252 -96.3186 253 -97.2381 254 -97.0142 255 -96.6611 256 -96.7352 257 -96.1823 258 -97.3667 259 -97.2381 260 -96.1823 E-fermi : -3.4403 XC(G=0): -4.1915 alpha+bet : -3.4415 Fermi energy: -3.4403413110 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8579 2.00000 2 -31.8579 2.00000 3 -31.7042 2.00000 4 -31.7042 2.00000 5 -31.5483 2.00000 6 -31.5483 2.00000 7 -31.5241 2.00000 8 -31.5241 2.00000 9 -31.4995 2.00000 10 -31.4995 2.00000 11 -31.4797 2.00000 12 -31.4797 2.00000 13 -31.3919 2.00000 14 -31.3919 2.00000 15 -31.2592 2.00000 16 -31.2592 2.00000 17 -27.1695 2.00000 18 -27.1695 2.00000 19 -27.1450 2.00000 20 -27.1450 2.00000 21 -27.0430 2.00000 22 -27.0430 2.00000 23 -26.9626 2.00000 24 -26.9626 2.00000 25 -26.8998 2.00000 26 -26.8998 2.00000 27 -26.8265 2.00000 28 -26.8265 2.00000 29 -26.4962 2.00000 30 -26.4962 2.00000 31 -26.3796 2.00000 32 -26.3796 2.00000 33 -23.8998 2.00000 34 -23.8998 2.00000 35 -23.7714 2.00000 36 -23.7714 2.00000 37 -23.6438 2.00000 38 -23.6438 2.00000 39 -23.6142 2.00000 40 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1.30386 11.73583 13.17393 0.009725 -0.001367 0.002066 6.95951 7.12457 11.26200 0.007347 -0.010941 0.004009 0.79057 18.23922 14.06309 0.007941 0.008229 -0.000137 7.18214 0.37640 20.45214 -0.003379 0.008164 0.005352 7.68050 8.39990 11.86185 0.009113 0.016088 0.002113 0.03749 16.92406 13.62558 -0.004726 -0.003176 -0.018337 7.59919 1.89161 20.92038 -0.005260 -0.010099 -0.001494 2.67347 7.78260 16.65584 -0.008986 0.012753 0.007354 4.97855 17.66127 8.80825 0.019222 0.010990 -0.004896 2.63194 5.41514 19.71964 -0.017032 0.022771 0.015154 1.91557 8.38009 17.91957 -0.008711 -0.004407 0.000933 6.39059 17.30817 8.26546 -0.017656 0.016862 0.002522 1.44252 5.27932 20.68820 0.000403 0.002291 0.007049 8.59721 0.58023 10.65377 -0.019103 0.004867 -0.005414 7.52478 10.71837 13.39831 -0.021685 -0.003217 -0.007851 -1.01376 15.17854 11.26727 0.014275 0.011563 0.003698 7.04243 0.26741 10.59735 0.031016 0.020614 -0.008378 6.00818 10.89817 13.60443 0.015582 0.002161 0.000472 -0.18191 14.47182 12.45204 0.009640 0.012122 -0.008334 1.05473 8.51017 11.80498 -0.002965 -0.003295 -0.002235 6.70546 17.02646 13.83825 -0.004170 -0.003760 -0.008404 0.64822 1.11711 21.18148 -0.012666 -0.039588 0.027062 1.18325 8.33614 13.35646 -0.007376 -0.007343 -0.010270 6.30605 16.94605 12.31512 0.003422 -0.003259 0.006318 0.97784 2.53379 20.61857 0.006398 0.009936 -0.017733 2.10484 8.21616 8.96003 0.002644 0.003937 -0.000603 2.58733 7.18356 7.86754 0.001171 0.001983 0.005018 0.58785 24.32533 11.65290 0.009054 0.021848 0.007298 5.77163 14.26323 13.76732 0.000042 0.010364 0.010623 0.24930 24.46879 13.17393 0.009725 -0.001367 0.002066 6.30156 12.78347 13.74037 0.007386 -0.009031 0.008956 5.09605 19.33247 18.44236 -0.005894 0.013742 -0.000491 -0.01250 21.40862 20.01588 0.007720 0.027825 -0.002135 5.00119 20.93523 18.50003 0.007340 -0.004369 0.022026 0.37481 19.81302 19.85952 -0.028316 0.027830 -0.018995 5.90495 19.85753 11.26200 0.007347 -0.010941 0.004009 1.84513 5.50627 14.06309 0.007941 0.008229 -0.000137 6.12758 13.10935 20.45214 -0.003379 0.008164 0.005352 0.67258 14.92955 17.75750 0.003462 -0.004711 -0.003376 6.62594 21.13286 11.86185 0.009113 0.016088 0.002113 1.09205 4.19110 13.62558 -0.004726 -0.003176 -0.018337 6.54463 14.62457 20.92038 -0.005260 -0.010099 -0.001494 -0.15404 14.31447 16.53840 0.009803 0.001705 0.003811 1.61892 20.51555 16.65584 -0.008986 0.012753 0.007354 6.03311 4.92832 8.80825 0.019222 0.010990 -0.004896 1.57739 18.14810 19.71964 -0.017032 0.022771 0.015154 4.29437 9.38005 17.50883 0.017548 0.007216 0.012716 0.86102 21.11305 17.91957 -0.008711 -0.004407 0.000933 7.44515 4.57522 8.26546 -0.017656 0.016862 0.002522 0.38796 18.01227 20.68820 0.000403 0.002291 0.007049 5.15562 10.33695 18.42739 -0.020498 -0.013419 -0.016096 6.47022 23.45132 13.39831 -0.021685 -0.003217 -0.007851 0.04080 2.44559 11.26727 0.014275 0.011563 0.003698 -0.46085 11.62768 15.38863 -0.017254 -0.007848 0.002048 4.95362 23.63112 13.60443 0.015582 0.002161 0.000472 0.87265 1.73887 12.45204 0.009640 0.012122 -0.008334 0.73017 12.61102 15.10002 -0.019332 0.010058 -0.002416 0.00017 21.24312 11.80498 -0.002965 -0.003295 -0.002235 7.76001 4.29351 13.83825 -0.004170 -0.003760 -0.008404 -0.40634 13.85006 21.18148 -0.012666 -0.039588 0.027062 6.64215 14.56970 16.75203 0.001962 -0.012646 0.002858 0.12869 21.06910 13.35646 -0.007376 -0.007343 -0.010270 7.36061 4.21310 12.31512 0.003422 -0.003259 0.006318 -0.07672 15.26674 20.61857 0.006398 0.009936 -0.017733 6.26960 13.05668 17.00624 0.006338 0.014474 -0.008601 1.05028 20.94911 8.96003 0.002644 0.003937 -0.000603 5.05452 17.61055 16.89414 -0.007296 -0.010163 -0.011314 1.53277 19.91651 7.86754 0.001171 0.001983 0.005018 3.61014 18.11172 17.27350 0.018156 -0.003835 -0.008106 6.82619 1.53028 13.76732 0.000042 0.010364 0.010623 7.35611 0.05052 13.74037 0.007386 -0.009031 0.008956 6.15061 6.59951 18.44236 -0.005894 0.013742 -0.000491 1.04206 8.67567 20.01588 0.007720 0.027825 -0.002135 6.05575 8.20228 18.50003 0.007340 -0.004369 0.022026 1.42937 7.08007 19.85952 -0.028316 0.027830 -0.018995 1.72714 2.19660 17.75750 0.003462 -0.004711 -0.003376 0.90052 1.58151 16.53840 0.009803 0.001705 0.003811 3.23981 22.11300 17.50883 0.017548 0.007216 0.012716 4.10106 23.06990 18.42739 -0.020498 -0.013419 -0.016096 -1.51541 24.36064 15.38863 -0.017254 -0.007848 0.002048 -0.32439 25.34397 15.10002 -0.019332 0.010058 -0.002416 7.69671 1.83675 16.75203 0.001962 -0.012646 0.002858 7.32416 0.32372 17.00624 0.006338 0.014474 -0.008601 6.10908 4.87759 16.89414 -0.007296 -0.010163 -0.011314 4.66469 5.37877 17.27350 0.018156 -0.003835 -0.008106 8.83364 7.93097 9.20264 0.002331 0.000479 -0.001080 4.73334 9.94270 10.30299 0.000420 0.000824 0.006290 5.81740 6.65593 14.12443 0.002831 -0.005761 -0.003667 1.88285 19.03422 11.15551 0.000791 -0.003200 0.003817 5.86080 2.64159 18.81808 0.003902 -0.000929 0.002964 7.77908 20.66392 9.20264 0.002331 0.000479 -0.001080 -0.77551 17.41891 16.68438 0.001407 0.001888 0.001202 3.67878 22.67566 10.30299 0.000420 0.000824 0.006290 2.80516 15.69878 15.35848 -0.000722 0.001322 0.000765 4.76285 19.38889 14.12443 0.002831 -0.005761 -0.003667 2.93741 6.30127 11.15551 0.000791 -0.003200 0.003817 4.80624 15.37454 18.81808 0.003902 -0.000929 0.002964 1.90892 12.65776 19.01100 0.003570 -0.003634 0.000355 0.27905 4.68595 16.68438 0.001407 0.001888 0.001202 3.85972 2.96582 15.35848 -0.000722 0.001322 0.000765 0.85436 25.39072 19.01100 0.003570 -0.003634 0.000355 1.62712 9.73023 10.34187 -0.000202 -0.003213 0.001137 7.71536 10.30560 11.25006 -0.003238 0.000829 -0.003295 3.04671 6.03843 15.66533 0.000895 -0.000621 -0.002147 4.65769 19.67683 9.63776 -0.002159 -0.000621 0.004302 2.90314 3.58793 18.38957 0.003741 0.002198 0.004412 0.57256 22.46318 10.34187 -0.000202 -0.003213 0.001137 5.96225 16.20739 15.57312 0.003105 -0.001770 -0.004958 6.66080 23.03855 11.25006 -0.003238 0.000829 -0.003295 -0.16410 14.95267 14.53622 0.001522 -0.002583 0.007439 1.99216 18.77138 15.66533 0.000895 -0.000621 -0.002147 5.71225 6.94388 9.63776 -0.002159 -0.000621 0.004302 1.84858 16.32089 18.38957 0.003741 0.002198 0.004412 4.72730 11.84246 19.85306 -0.001843 -0.007546 0.007582 7.01680 3.47444 15.57312 0.003105 -0.001770 -0.004958 0.89046 2.21971 14.53622 0.001522 -0.002583 0.007439 3.67274 24.57541 19.85306 -0.001843 -0.007546 0.007582 ----------------------------------------------------------------------------------- total drift: 0.012637 -0.016119 0.036053 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4349728063 eV energy without entropy= -1372.4349728063 energy(sigma->0) = -1372.43497281 d Force = 0.1738274E-02[ 0.688E-04, 0.341E-02] d Energy = 0.1835795E-02-0.975E-04 d Force = 0.2547606E+02[ 0.255E+02, 0.255E+02] d Ewald = 0.2547606E+02-0.727E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1658264E-02 (-0.3340508E-01) number of electron 1119.9999986 magnetization augmentation part 70.0739524 magnetization free energy = -0.135171871365E+04 energy without entropy= -0.135171871365E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.7478054E-03 (-0.8537632E-03) number of electron 1119.9999986 magnetization augmentation part 70.0745851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9482 0.9482 free energy = -0.135171946146E+04 energy without entropy= -0.135171946146E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4725558E-04 (-0.2096105E-04) number of electron 1119.9999986 magnetization augmentation part 70.0741497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4052 1.0764 1.7340 free energy = -0.135171941420E+04 energy without entropy= -0.135171941420E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1036095E-04 (-0.1328291E-04) number of electron 1119.9999986 magnetization augmentation part 70.0739380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 2.0907 0.9668 0.9668 free energy = -0.135171940384E+04 energy without entropy= -0.135171940384E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.6932387E-06 (-0.1916372E-05) number of electron 1119.9999986 magnetization augmentation part 70.0739380 magnetization free energy = -0.135171940453E+04 energy without entropy= -0.135171940453E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3181 2 -42.6900 3 -43.3181 4 -42.7420 5 -42.8589 6 -42.8466 7 -42.6782 8 -42.6900 9 -42.5660 10 -42.7420 11 -42.8589 12 -42.8975 13 -42.8466 14 -42.6782 15 -42.5660 16 -42.8975 17 -98.0386 18 -98.7354 19 -98.6947 20 -98.1385 21 -98.0386 22 -98.4858 23 -98.7509 24 -98.7354 25 -98.6947 26 -98.1385 27 -98.6030 28 -98.4858 29 -98.7509 30 -98.4723 31 -98.6030 32 -98.4723 33 -77.6460 34 -77.8579 35 -77.8645 36 -77.1842 37 -78.8240 38 -77.6460 39 -78.0607 40 -78.4239 41 -78.2479 42 -78.4284 43 -77.6748 44 -78.2444 45 -78.3378 46 -77.4610 47 -78.3334 48 -77.9995 49 -77.9634 50 -77.8579 51 -78.2256 52 -78.3249 53 -77.8645 54 -78.1367 55 -78.5090 56 -78.2741 57 -78.2892 58 -77.8129 59 -77.1842 60 -77.8004 61 -78.0682 62 -78.5280 63 -78.5717 64 -78.8284 65 -78.6354 66 -78.8090 67 -78.4116 68 -78.1809 69 -78.8240 70 -78.7396 71 -79.1465 72 -78.5413 73 -78.6707 74 -78.8867 75 -78.1853 76 -78.0607 77 -78.4239 78 -78.0644 79 -78.2479 80 -78.4284 81 -77.6748 82 -78.2415 83 -78.2444 84 -78.3378 85 -77.4610 86 -78.1140 87 -78.3334 88 -77.9995 89 -77.9634 90 -78.1111 91 -78.2256 92 -78.3249 93 -78.0852 94 -78.1367 95 -78.5090 96 -78.1780 97 -78.2741 98 -78.2892 99 -77.8129 100 -78.1090 101 -77.8004 102 -78.0682 103 -77.8188 104 -78.5280 105 -78.8197 106 -78.1363 107 -78.8829 108 -78.5717 109 -78.8284 110 -78.6354 111 -78.7293 112 -78.8090 113 -78.4116 114 -78.1809 115 -78.8049 116 -78.7396 117 -79.1465 118 -79.2270 119 -78.5413 120 -78.6707 121 -78.8867 122 -78.6516 123 -78.1853 124 -78.5799 125 -78.0644 126 -78.2415 127 -78.1140 128 -78.1111 129 -78.0852 130 -78.1780 131 -78.1090 132 -77.8188 133 -78.8197 134 -78.1363 135 -78.8829 136 -78.7293 137 -78.8049 138 -79.2270 139 -78.6516 140 -78.5799 141 -42.5874 142 -42.1151 143 -41.8509 144 -42.1886 145 -41.8473 146 -42.1133 147 -41.4572 148 -41.5845 149 -42.3428 150 -42.4252 151 -41.9325 152 -41.8483 153 -41.7939 154 -42.1934 155 -41.7629 156 -41.2730 157 -42.5874 158 -42.0199 159 -42.3688 160 -42.1151 161 -42.0260 162 -42.3994 163 -41.5598 164 -42.1252 165 -42.8542 166 -42.1113 167 -42.0802 168 -41.8202 169 -41.6556 170 -42.3094 171 -41.8509 172 -42.6168 173 -42.1886 174 -42.2422 175 -41.3468 176 -43.0365 177 -41.5729 178 -40.8953 179 -41.8473 180 -42.1133 181 -41.4572 182 -41.8119 183 -41.5845 184 -42.3428 185 -42.4252 186 -42.2993 187 -41.9325 188 -41.8483 189 -41.7939 190 -42.1632 191 -42.1934 192 -41.7629 193 -41.2730 194 -41.6999 195 -42.0199 196 -42.3688 197 -42.6989 198 -42.0260 199 -42.3994 200 -42.8467 201 -41.5598 202 -42.1252 203 -42.8542 204 -42.2034 205 -42.1113 206 -42.0802 207 -41.8202 208 -41.9118 209 -41.6556 210 -42.1937 211 -42.3094 212 -42.1852 213 -42.6168 214 -42.2422 215 -41.3468 216 -43.0365 217 -41.5729 218 -40.8953 219 -41.8119 220 -42.2993 221 -42.1632 222 -41.6999 223 -42.6989 224 -42.8467 225 -42.2034 226 -41.9118 227 -42.1937 228 -42.1852 229 -39.1520 230 -38.5385 231 -38.7505 232 -38.6727 233 -38.8199 234 -39.1520 235 -38.9833 236 -38.5385 237 -38.7647 238 -38.7505 239 -38.6727 240 -38.8199 241 -38.7973 242 -38.9833 243 -38.7647 244 -38.7973 245 -96.5087 246 -96.3195 247 -97.0139 248 -96.6604 249 -96.7348 250 -96.5087 251 -97.3662 252 -96.3195 253 -97.2388 254 -97.0139 255 -96.6604 256 -96.7348 257 -96.1813 258 -97.3662 259 -97.2388 260 -96.1813 E-fermi : -3.4406 XC(G=0): -4.1920 alpha+bet : -3.4415 Fermi energy: -3.4405924982 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8586 2.00000 2 -31.8586 2.00000 3 -31.7050 2.00000 4 -31.7050 2.00000 5 -31.5482 2.00000 6 -31.5482 2.00000 7 -31.5243 2.00000 8 -31.5243 2.00000 9 -31.4991 2.00000 10 -31.4991 2.00000 11 -31.4775 2.00000 12 -31.4775 2.00000 13 -31.3917 2.00000 14 -31.3917 2.00000 15 -31.2591 2.00000 16 -31.2591 2.00000 17 -27.1689 2.00000 18 -27.1689 2.00000 19 -27.1436 2.00000 20 -27.1436 2.00000 21 -27.0408 2.00000 22 -27.0408 2.00000 23 -26.9611 2.00000 24 -26.9611 2.00000 25 -26.8977 2.00000 26 -26.8977 2.00000 27 -26.8247 2.00000 28 -26.8247 2.00000 29 -26.4923 2.00000 30 -26.4923 2.00000 31 -26.3796 2.00000 32 -26.3796 2.00000 33 -23.8974 2.00000 34 -23.8974 2.00000 35 -23.7723 2.00000 36 -23.7723 2.00000 37 -23.6417 2.00000 38 -23.6417 2.00000 39 -23.6122 2.00000 40 -23.6117 2.00000 41 -23.5985 2.00000 42 -23.5977 2.00000 43 -23.4971 2.00000 44 -23.4969 2.00000 45 -23.4474 2.00000 46 -23.4473 2.00000 47 -23.4399 2.00000 48 -23.4392 2.00000 49 -23.4032 2.00000 50 -23.4018 2.00000 51 -23.3771 2.00000 52 -23.3770 2.00000 53 -23.3207 2.00000 54 -23.3201 2.00000 55 -23.3005 2.00000 56 -23.3005 2.00000 57 -23.2843 2.00000 58 -23.2837 2.00000 59 -23.2518 2.00000 60 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0.006625 -0.005763 2.63188 5.41582 19.71945 -0.005521 0.009898 -0.000350 1.91547 8.37975 17.91897 -0.005698 -0.003589 -0.003970 6.39090 17.30841 8.26535 -0.020140 0.014402 0.002859 1.44348 5.27949 20.68892 0.001712 0.003869 0.004264 8.59743 0.58136 10.65410 -0.005673 -0.000796 0.002670 7.52382 10.71749 13.39785 -0.026364 0.000055 -0.002804 -1.01319 15.17960 11.26726 0.011753 0.011199 0.002814 7.04328 0.26787 10.59700 0.009975 0.002143 0.003434 6.00745 10.89818 13.60522 0.014211 0.002462 -0.001209 -0.18147 14.47273 12.45193 0.009199 0.010717 -0.004011 1.05451 8.50997 11.80517 -0.001992 -0.001279 -0.003755 6.70512 17.02642 13.83833 -0.005205 -0.006264 -0.004112 0.64837 1.11694 21.18182 -0.002697 -0.029866 0.008596 1.18380 8.33598 13.35642 -0.004904 -0.002951 -0.003611 6.30608 16.94577 12.31522 -0.000147 -0.005815 0.003505 0.97781 2.53369 20.61881 0.006449 0.016561 -0.017440 2.10487 8.21639 8.96004 0.002943 0.003109 -0.000512 2.58782 7.18367 7.86788 0.002951 0.001563 0.002658 0.58794 24.32601 11.65245 0.005848 0.008746 -0.008275 5.77155 14.26308 13.76784 -0.000560 -0.003443 0.002014 0.24950 24.46847 13.17330 0.006586 -0.004437 0.005293 6.30193 12.78320 13.74062 0.002857 -0.004737 0.004367 5.09591 19.33195 18.44248 -0.005128 0.015307 0.000098 -0.01165 21.40986 20.01524 0.004244 0.002569 -0.016723 5.00058 20.93447 18.50228 0.004058 0.003322 0.015912 0.37478 19.81359 19.85979 -0.018695 0.017229 -0.010613 5.90508 19.85712 11.26211 -0.004584 -0.015823 -0.008910 1.84516 5.50554 14.06330 0.009734 0.009409 0.001804 6.12685 13.10917 20.45212 0.000050 0.012525 0.005828 0.67333 14.93003 17.75787 -0.004395 -0.013553 -0.005832 6.62581 21.13246 11.86207 0.008011 0.007705 0.001897 1.09170 4.19070 13.62539 -0.005396 -0.009361 -0.015622 6.54412 14.62461 20.92029 -0.008432 -0.003646 0.001730 -0.15344 14.31448 16.53860 0.011445 0.000141 0.012682 1.61911 20.51560 16.65527 -0.008020 0.007375 0.003397 6.03346 4.92866 8.80802 0.020455 0.006625 -0.005763 1.57733 18.14878 19.71945 -0.005521 0.009898 -0.000350 4.29402 9.38003 17.50960 0.011098 0.006635 0.008873 0.86091 21.11270 17.91897 -0.005698 -0.003589 -0.003970 7.44546 4.57546 8.26535 -0.020140 0.014402 0.002859 0.38892 18.01245 20.68892 0.001712 0.003869 0.004264 5.15579 10.33719 18.42687 -0.022629 -0.006032 -0.006918 6.46926 23.45045 13.39785 -0.026364 0.000055 -0.002804 0.04137 2.44664 11.26726 0.011753 0.011199 0.002814 -0.46225 11.62675 15.38746 -0.005450 -0.007209 -0.001871 4.95289 23.63113 13.60522 0.014211 0.002462 -0.001209 0.87309 1.73978 12.45193 0.009199 0.010717 -0.004011 0.72786 12.61143 15.09870 -0.019693 0.007005 -0.002137 -0.00005 21.24292 11.80517 -0.001992 -0.001279 -0.003755 7.75968 4.29347 13.83833 -0.005205 -0.006264 -0.004112 -0.40619 13.84989 21.18182 -0.002697 -0.029866 0.008596 6.64239 14.56924 16.75134 0.001255 -0.001800 -0.004328 0.12924 21.06894 13.35642 -0.004904 -0.002951 -0.003611 7.36064 4.21282 12.31522 -0.000147 -0.005815 0.003505 -0.07675 15.26665 20.61881 0.006449 0.016561 -0.017440 6.27010 13.05657 17.00563 0.007966 0.015882 -0.006447 1.05031 20.94934 8.96004 0.002943 0.003109 -0.000512 5.05425 17.61057 16.89361 -0.014396 -0.005136 -0.002700 1.53326 19.91663 7.86788 0.002951 0.001563 0.002658 3.60999 18.11266 17.27302 0.011640 -0.003713 -0.011757 6.82610 1.53012 13.76784 -0.000560 -0.003443 0.002014 7.35649 0.05025 13.74062 0.002857 -0.004737 0.004367 6.15047 6.59900 18.44248 -0.005128 0.015307 0.000098 1.04291 8.67691 20.01524 0.004244 0.002569 -0.016723 6.05514 8.20152 18.50228 0.004058 0.003322 0.015912 1.42933 7.08063 19.85979 -0.018695 0.017229 -0.010613 1.72789 2.19708 17.75787 -0.004395 -0.013553 -0.005832 0.90112 1.58153 16.53860 0.011445 0.000141 0.012682 3.23946 22.11298 17.50960 0.011098 0.006635 0.008873 4.10123 23.07014 18.42687 -0.022629 -0.006032 -0.006918 -1.51680 24.35971 15.38746 -0.005450 -0.007209 -0.001871 -0.32670 25.34438 15.09870 -0.019693 0.007005 -0.002137 7.69695 1.83629 16.75134 0.001255 -0.001800 -0.004328 7.32466 0.32362 17.00563 0.007966 0.015882 -0.006447 6.10881 4.87761 16.89361 -0.014396 -0.005136 -0.002700 4.66455 5.37971 17.27302 0.011640 -0.003713 -0.011757 8.83396 7.93119 9.20241 0.001253 0.000821 -0.001101 4.73357 9.94275 10.30343 0.000205 0.000719 0.005916 5.81738 6.65590 14.12374 0.003670 -0.005491 -0.002295 1.88294 19.03411 11.15557 0.002072 -0.004365 0.004099 5.86132 2.64155 18.81783 0.003155 0.000295 0.002427 7.77940 20.66414 9.20241 0.001253 0.000821 -0.001101 -0.77494 17.41905 16.68425 0.000448 0.001799 0.000726 3.67901 22.67570 10.30343 0.000205 0.000719 0.005916 2.80516 15.69883 15.35851 -0.000306 0.001080 0.000928 4.76283 19.38886 14.12374 0.003670 -0.005491 -0.002295 2.93750 6.30115 11.15557 0.002072 -0.004365 0.004099 4.80676 15.37451 18.81783 0.003155 0.000295 0.002427 1.90909 12.65746 19.01178 0.002857 -0.003383 -0.001574 0.27962 4.68610 16.68425 0.000448 0.001799 0.000726 3.85972 2.96588 15.35851 -0.000306 0.001080 0.000928 0.85453 25.39041 19.01178 0.002857 -0.003383 -0.001574 1.62732 9.73018 10.34181 -0.000820 -0.003455 0.001084 7.71531 10.30517 11.25042 -0.002740 -0.000267 -0.001946 3.04752 6.03857 15.66469 0.000160 -0.001177 -0.002386 4.65763 19.67673 9.63801 -0.003304 -0.000058 0.002938 2.90310 3.58861 18.38907 0.004265 0.000588 0.005079 0.57276 22.46313 10.34181 -0.000820 -0.003455 0.001084 5.96219 16.20711 15.57283 0.002841 -0.001407 -0.003599 6.66076 23.03813 11.25042 -0.002740 -0.000267 -0.001946 -0.16424 14.95222 14.53628 0.001720 -0.003121 0.007433 1.99296 18.77152 15.66469 0.000160 -0.001177 -0.002386 5.71219 6.94378 9.63801 -0.003304 -0.000058 0.002938 1.84854 16.32157 18.38907 0.004265 0.000588 0.005079 4.72691 11.84168 19.85427 -0.001325 -0.007064 0.007797 7.01675 3.47416 15.57283 0.002841 -0.001407 -0.003599 0.89032 2.21927 14.53628 0.001720 -0.003121 0.007433 3.67235 24.57464 19.85427 -0.001325 -0.007064 0.007797 ----------------------------------------------------------------------------------- total drift: 0.013786 -0.018163 0.038251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4363365825 eV energy without entropy= -1372.4363365825 energy(sigma->0) = -1372.43633658 d Force = 0.1335356E-02[ 0.869E-03, 0.180E-02] d Energy = 0.1363776E-02-0.284E-04 d Force = 0.1332839E+02[ 0.133E+02, 0.133E+02] d Ewald = 0.1332839E+02-0.123E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001364 1 .order -0.001335 -0.001801 -0.000869 (g-gl).g = 0.557E-02 g.g = 0.600E-02 gl.gl = 0.844E-02 g(Force) = 0.600E-02 g(Stress)= 0.000E+00 ortho = 0.127E-03 gamma = 0.65947 trial = 0.29598 opt step = 0.57211 (harmonic = 0.57211) maximal distance =0.00433984 next E = -1372.436714 (d E = -0.00174) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.7260770E-03 (-0.2899056E-01) number of electron 1119.9999984 magnetization augmentation part 70.0728417 magnetization free energy = -0.135172012992E+04 energy without entropy= -0.135172012992E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6516348E-03 (-0.7432398E-03) number of electron 1119.9999984 magnetization augmentation part 70.0734793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 0.9495 free energy = -0.135172078155E+04 energy without entropy= -0.135172078155E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4356816E-04 (-0.1780168E-04) number of electron 1119.9999984 magnetization augmentation part 70.0730758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 1.0686 1.7481 free energy = -0.135172073798E+04 energy without entropy= -0.135172073798E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.9108160E-05 (-0.1217229E-04) number of electron 1119.9999984 magnetization augmentation part 70.0728592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 2.0833 0.9671 0.9671 free energy = -0.135172072888E+04 energy without entropy= -0.135172072888E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.7222116E-07 (-0.1674630E-05) number of electron 1119.9999984 magnetization augmentation part 70.0728592 magnetization free energy = -0.135172072895E+04 energy without entropy= -0.135172072895E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3183 2 -42.6920 3 -43.3183 4 -42.7431 5 -42.8586 6 -42.8482 7 -42.6788 8 -42.6920 9 -42.5654 10 -42.7431 11 -42.8586 12 -42.8958 13 -42.8482 14 -42.6788 15 -42.5654 16 -42.8958 17 -98.0395 18 -98.7348 19 -98.6960 20 -98.1389 21 -98.0395 22 -98.4870 23 -98.7489 24 -98.7348 25 -98.6960 26 -98.1389 27 -98.6039 28 -98.4870 29 -98.7489 30 -98.4724 31 -98.6039 32 -98.4724 33 -77.6448 34 -77.8519 35 -77.8698 36 -77.1880 37 -78.8232 38 -77.6448 39 -78.0586 40 -78.4190 41 -78.2480 42 -78.4278 43 -77.6757 44 -78.2402 45 -78.3373 46 -77.4575 47 -78.3384 48 -77.9991 49 -77.9647 50 -77.8519 51 -78.2292 52 -78.3298 53 -77.8699 54 -78.1377 55 -78.5076 56 -78.2711 57 -78.2944 58 -77.8134 59 -77.1880 60 -77.8012 61 -78.0627 62 -78.5293 63 -78.5723 64 -78.8297 65 -78.6340 66 -78.8097 67 -78.4112 68 -78.1795 69 -78.8232 70 -78.7391 71 -79.1467 72 -78.5425 73 -78.6702 74 -78.8864 75 -78.1849 76 -78.0586 77 -78.4190 78 -78.0653 79 -78.2480 80 -78.4278 81 -77.6757 82 -78.2413 83 -78.2402 84 -78.3373 85 -77.4575 86 -78.1182 87 -78.3384 88 -77.9991 89 -77.9647 90 -78.1096 91 -78.2292 92 -78.3298 93 -78.0840 94 -78.1377 95 -78.5076 96 -78.1799 97 -78.2711 98 -78.2944 99 -77.8134 100 -78.1089 101 -77.8012 102 -78.0627 103 -77.8167 104 -78.5293 105 -78.8186 106 -78.1369 107 -78.8848 108 -78.5723 109 -78.8297 110 -78.6340 111 -78.7264 112 -78.8097 113 -78.4112 114 -78.1795 115 -78.8042 116 -78.7391 117 -79.1467 118 -79.2266 119 -78.5425 120 -78.6702 121 -78.8864 122 -78.6518 123 -78.1849 124 -78.5790 125 -78.0653 126 -78.2413 127 -78.1182 128 -78.1096 129 -78.0840 130 -78.1799 131 -78.1089 132 -77.8167 133 -78.8186 134 -78.1369 135 -78.8848 136 -78.7264 137 -78.8042 138 -79.2266 139 -78.6518 140 -78.5790 141 -42.5905 142 -42.1209 143 -41.8575 144 -42.1909 145 -41.8525 146 -42.1149 147 -41.4543 148 -41.5823 149 -42.3461 150 -42.4256 151 -41.9347 152 -41.8463 153 -41.7991 154 -42.1939 155 -41.7613 156 -41.2730 157 -42.5905 158 -42.0165 159 -42.3685 160 -42.1209 161 -42.0272 162 -42.4007 163 -41.5620 164 -42.1257 165 -42.8487 166 -42.1138 167 -42.0812 168 -41.8213 169 -41.6548 170 -42.3097 171 -41.8575 172 -42.6118 173 -42.1909 174 -42.2392 175 -41.3457 176 -43.0316 177 -41.5771 178 -40.9032 179 -41.8525 180 -42.1149 181 -41.4543 182 -41.8054 183 -41.5823 184 -42.3461 185 -42.4256 186 -42.2954 187 -41.9347 188 -41.8463 189 -41.7991 190 -42.1647 191 -42.1939 192 -41.7613 193 -41.2730 194 -41.7036 195 -42.0165 196 -42.3685 197 -42.6960 198 -42.0272 199 -42.4007 200 -42.8447 201 -41.5620 202 -42.1257 203 -42.8487 204 -42.2066 205 -42.1138 206 -42.0812 207 -41.8213 208 -41.9116 209 -41.6548 210 -42.1900 211 -42.3097 212 -42.1860 213 -42.6118 214 -42.2392 215 -41.3457 216 -43.0316 217 -41.5771 218 -40.9032 219 -41.8054 220 -42.2954 221 -42.1647 222 -41.7036 223 -42.6960 224 -42.8448 225 -42.2066 226 -41.9116 227 -42.1900 228 -42.1860 229 -39.1526 230 -38.5384 231 -38.7478 232 -38.6722 233 -38.8196 234 -39.1526 235 -38.9841 236 -38.5384 237 -38.7641 238 -38.7478 239 -38.6722 240 -38.8196 241 -38.7979 242 -38.9841 243 -38.7641 244 -38.7979 245 -96.5087 246 -96.3203 247 -97.0135 248 -96.6596 249 -96.7342 250 -96.5087 251 -97.3656 252 -96.3203 253 -97.2393 254 -97.0135 255 -96.6596 256 -96.7342 257 -96.1806 258 -97.3656 259 -97.2393 260 -96.1807 E-fermi : -3.4409 XC(G=0): -4.1928 alpha+bet : -3.4415 Fermi energy: -3.4408511289 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8592 2.00000 2 -31.8592 2.00000 3 -31.7058 2.00000 4 -31.7058 2.00000 5 -31.5479 2.00000 6 -31.5479 2.00000 7 -31.5248 2.00000 8 -31.5248 2.00000 9 -31.4985 2.00000 10 -31.4985 2.00000 11 -31.4749 2.00000 12 -31.4749 2.00000 13 -31.3912 2.00000 14 -31.3912 2.00000 15 -31.2591 2.00000 16 -31.2591 2.00000 17 -27.1682 2.00000 18 -27.1682 2.00000 19 -27.1426 2.00000 20 -27.1426 2.00000 21 -27.0386 2.00000 22 -27.0386 2.00000 23 -26.9604 2.00000 24 -26.9604 2.00000 25 -26.8961 2.00000 26 -26.8961 2.00000 27 -26.8231 2.00000 28 -26.8231 2.00000 29 -26.4885 2.00000 30 -26.4885 2.00000 31 -26.3795 2.00000 32 -26.3795 2.00000 33 -23.8955 2.00000 34 -23.8955 2.00000 35 -23.7731 2.00000 36 -23.7731 2.00000 37 -23.6400 2.00000 38 -23.6400 2.00000 39 -23.6104 2.00000 40 -23.6098 2.00000 41 -23.5996 2.00000 42 -23.5985 2.00000 43 -23.4987 2.00000 44 -23.4985 2.00000 45 -23.4501 2.00000 46 -23.4500 2.00000 47 -23.4410 2.00000 48 -23.4403 2.00000 49 -23.4013 2.00000 50 -23.3998 2.00000 51 -23.3780 2.00000 52 -23.3779 2.00000 53 -23.3204 2.00000 54 -23.3199 2.00000 55 -23.2988 2.00000 56 -23.2988 2.00000 57 -23.2829 2.00000 58 -23.2823 2.00000 59 -23.2520 2.00000 60 -23.2514 2.00000 61 -23.2014 2.00000 62 -23.2008 2.00000 63 -23.1746 2.00000 64 -23.1745 2.00000 65 -23.1719 2.00000 66 -23.1718 2.00000 67 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17.30863 8.26525 -0.022287 0.012042 0.003082 1.44438 5.27965 20.68959 0.003079 0.005195 0.001410 8.59763 0.58242 10.65441 0.006802 -0.005855 0.010166 7.52292 10.71668 13.39742 -0.030653 0.002890 0.001865 -1.01266 15.18058 11.26725 0.009663 0.010508 0.001909 7.04407 0.26831 10.59667 -0.009713 -0.015098 0.014548 6.00678 10.89819 13.60596 0.012762 0.002709 -0.002917 -0.18106 14.47358 12.45184 0.008841 0.009359 0.000068 1.05431 8.50978 11.80534 -0.001028 0.000710 -0.005343 6.70481 17.02638 13.83840 -0.006134 -0.008619 -0.000084 0.64851 1.11678 21.18214 0.006566 -0.020864 -0.008661 1.18431 8.33583 13.35638 -0.002582 0.001047 0.002508 6.30612 16.94551 12.31532 -0.003621 -0.008312 0.000830 0.97778 2.53360 20.61903 0.006588 0.022404 -0.017271 2.10490 8.21660 8.96004 0.003267 0.002247 -0.000474 2.58828 7.18378 7.86819 0.004745 0.001088 0.000454 0.58802 24.32664 11.65203 0.002877 -0.003372 -0.022807 5.77147 14.26293 13.76833 -0.001062 -0.016293 -0.006072 0.24969 24.46818 13.17271 0.003466 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7.44575 4.57568 8.26525 -0.022287 0.012042 0.003082 0.38983 18.01261 20.68959 0.003079 0.005195 0.001410 5.15594 10.33741 18.42639 -0.024649 0.001053 0.002042 6.46836 23.44963 13.39742 -0.030653 0.002890 0.001865 0.04190 2.44763 11.26725 0.009663 0.010508 0.001909 -0.46355 11.62588 15.38638 0.005244 -0.006892 -0.005536 4.95222 23.63114 13.60596 0.012762 0.002709 -0.002917 0.87349 1.74063 12.45184 0.008841 0.009359 0.000068 0.72570 12.61181 15.09747 -0.020179 0.003917 -0.001915 -0.00025 21.24274 11.80534 -0.001028 0.000710 -0.005343 7.75937 4.29343 13.83840 -0.006134 -0.008619 -0.000084 -0.40604 13.84973 21.18214 0.006566 -0.020864 -0.008661 6.64261 14.56881 16.75069 0.000755 0.008542 -0.011260 0.12975 21.06879 13.35638 -0.002582 0.001047 0.002508 7.36068 4.21256 12.31532 -0.003621 -0.008312 0.000830 -0.07678 15.26656 20.61903 0.006588 0.022404 -0.017271 6.27056 13.05647 17.00506 0.009597 0.017266 -0.004390 1.05034 20.94955 8.96004 0.003267 0.002247 -0.000474 5.05400 17.61058 16.89311 -0.020972 -0.000532 0.005201 1.53372 19.91674 7.86819 0.004745 0.001088 0.000454 3.60986 18.11354 17.27256 0.005420 -0.003606 -0.015255 6.82603 1.52997 13.76833 -0.001062 -0.016293 -0.006072 7.35684 0.05000 13.74086 -0.001374 -0.000673 0.000009 6.15034 6.59852 18.44259 -0.004458 0.016648 0.000653 1.04370 8.67806 20.01464 0.001097 -0.020986 -0.030020 6.05458 8.20081 18.50437 0.001228 0.010209 0.010322 1.42930 7.08116 19.86005 -0.009378 0.006809 -0.002629 1.72858 2.19752 17.75823 -0.011755 -0.021704 -0.008278 0.90168 1.58154 16.53878 0.013015 -0.001298 0.020971 3.23913 22.11296 17.51033 0.004996 0.006009 0.005353 4.10138 23.07036 18.42639 -0.024649 0.001053 0.002042 -1.51811 24.35884 15.38638 0.005244 -0.006892 -0.005536 -0.32886 25.34477 15.09747 -0.020179 0.003917 -0.001915 7.69717 1.83586 16.75069 0.000755 0.008542 -0.011260 7.32512 0.32352 17.00506 0.009597 0.017266 -0.004390 6.10856 4.87763 16.89311 -0.020972 -0.000532 0.005201 4.66442 5.38058 17.27256 0.005420 -0.003606 -0.015255 8.83426 7.93140 9.20219 0.000203 0.001071 -0.001649 4.73379 9.94279 10.30385 0.000408 0.000398 0.005746 5.81737 6.65587 14.12309 0.004052 -0.005487 -0.001280 1.88303 19.03400 11.15563 0.002933 -0.005081 0.004199 5.86181 2.64152 18.81760 0.002166 0.001276 0.002242 7.77970 20.66435 9.20219 0.000203 0.001071 -0.001649 -0.77441 17.41919 16.68413 -0.000012 0.001818 0.000824 3.67923 22.67574 10.30385 0.000408 0.000398 0.005746 2.80516 15.69888 15.35854 -0.000153 0.000971 0.001047 4.76281 19.38882 14.12309 0.004052 -0.005487 -0.001280 2.93759 6.30105 11.15563 0.002933 -0.005081 0.004199 4.80725 15.37447 18.81760 0.002166 0.001276 0.002242 1.90925 12.65718 19.01252 0.002166 -0.002230 -0.003745 0.28015 4.68623 16.68413 -0.000012 0.001818 0.000824 3.85972 2.96593 15.35854 -0.000153 0.000971 0.001047 0.85469 25.39013 19.01252 0.002166 -0.002230 -0.003745 1.62750 9.73013 10.34175 -0.000636 -0.003509 0.001195 7.71527 10.30477 11.25075 -0.002550 -0.002312 -0.000834 3.04827 6.03870 15.66409 -0.000988 -0.001589 -0.002874 4.65758 19.67664 9.63824 -0.003146 -0.000426 0.001430 2.90307 3.58925 18.38861 0.004964 -0.000668 0.005786 0.57294 22.46308 10.34175 -0.000636 -0.003509 0.001195 5.96214 16.20686 15.57256 0.002343 -0.000899 -0.002226 6.66071 23.03773 11.25075 -0.002550 -0.002312 -0.000834 -0.16437 14.95181 14.53633 0.002726 -0.003696 0.007590 1.99371 18.77165 15.66409 -0.000988 -0.001589 -0.002874 5.71214 6.94368 9.63824 -0.003146 -0.000426 0.001430 1.84851 16.32220 18.38861 0.004964 -0.000668 0.005786 4.72655 11.84096 19.85540 -0.000821 -0.006434 0.006298 7.01670 3.47390 15.57256 0.002343 -0.000899 -0.002226 0.89019 2.21886 14.53633 0.002726 -0.003696 0.007590 3.67199 24.57392 19.85540 -0.000821 -0.006434 0.006298 ----------------------------------------------------------------------------------- total drift: 0.013164 -0.006360 0.043415 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4367406343 eV energy without entropy= -1372.4367406343 energy(sigma->0) = -1372.43674063 d Force = 0.3907911E-03[-0.296E-04, 0.811E-03] d Energy = 0.4040518E-03-0.133E-04 d Force = 0.1243909E+02[ 0.124E+02, 0.124E+02] d Ewald = 0.1243909E+02-0.219E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1518948E-02 (-0.4778797E-01) number of electron 1119.9999982 magnetization augmentation part 70.0714043 magnetization free energy = -0.135172224782E+04 energy without entropy= -0.135172224782E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1081448E-02 (-0.1201506E-02) number of electron 1119.9999982 magnetization augmentation part 70.0723722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9295 0.9295 free energy = -0.135172332927E+04 energy without entropy= -0.135172332927E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6044749E-04 (-0.2559465E-04) number of electron 1119.9999982 magnetization augmentation part 70.0716951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 1.0645 1.8445 free energy = -0.135172326882E+04 energy without entropy= -0.135172326882E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1169994E-04 (-0.2171544E-04) number of electron 1119.9999982 magnetization augmentation part 70.0712479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 2.0807 0.9560 0.9560 free energy = -0.135172325712E+04 energy without entropy= -0.135172325712E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.6045739E-06 (-0.3706361E-05) number of electron 1119.9999982 magnetization augmentation part 70.0712479 magnetization free energy = -0.135172325652E+04 energy without entropy= -0.135172325652E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3204 2 -42.6925 3 -43.3204 4 -42.7439 5 -42.8588 6 -42.8492 7 -42.6783 8 -42.6925 9 -42.5641 10 -42.7439 11 -42.8588 12 -42.8959 13 -42.8492 14 -42.6783 15 -42.5641 16 -42.8959 17 -98.0405 18 -98.7347 19 -98.6973 20 -98.1399 21 -98.0405 22 -98.4890 23 -98.7481 24 -98.7347 25 -98.6973 26 -98.1399 27 -98.6047 28 -98.4890 29 -98.7481 30 -98.4721 31 -98.6047 32 -98.4721 33 -77.6468 34 -77.8547 35 -77.8721 36 -77.1818 37 -78.8224 38 -77.6468 39 -78.0606 40 -78.4214 41 -78.2493 42 -78.4305 43 -77.6737 44 -78.2411 45 -78.3393 46 -77.4638 47 -78.3351 48 -78.0021 49 -77.9645 50 -77.8547 51 -78.2281 52 -78.3250 53 -77.8721 54 -78.1411 55 -78.5056 56 -78.2716 57 -78.2897 58 -77.8092 59 -77.1818 60 -77.8032 61 -78.0649 62 -78.5284 63 -78.5711 64 -78.8302 65 -78.6341 66 -78.8113 67 -78.4139 68 -78.1751 69 -78.8224 70 -78.7399 71 -79.1477 72 -78.5435 73 -78.6688 74 -78.8832 75 -78.1842 76 -78.0606 77 -78.4214 78 -78.0644 79 -78.2493 80 -78.4305 81 -77.6737 82 -78.2416 83 -78.2411 84 -78.3393 85 -77.4638 86 -78.1176 87 -78.3351 88 -78.0021 89 -77.9645 90 -78.1131 91 -78.2281 92 -78.3250 93 -78.0822 94 -78.1411 95 -78.5056 96 -78.1797 97 -78.2716 98 -78.2897 99 -77.8092 100 -78.1080 101 -77.8032 102 -78.0649 103 -77.8171 104 -78.5284 105 -78.8177 106 -78.1384 107 -78.8866 108 -78.5711 109 -78.8302 110 -78.6341 111 -78.7254 112 -78.8113 113 -78.4139 114 -78.1751 115 -78.8050 116 -78.7399 117 -79.1477 118 -79.2254 119 -78.5435 120 -78.6688 121 -78.8832 122 -78.6524 123 -78.1842 124 -78.5788 125 -78.0644 126 -78.2416 127 -78.1176 128 -78.1131 129 -78.0822 130 -78.1797 131 -78.1080 132 -77.8171 133 -78.8177 134 -78.1384 135 -78.8866 136 -78.7254 137 -78.8050 138 -79.2254 139 -78.6524 140 -78.5788 141 -42.5899 142 -42.1187 143 -41.8578 144 -42.1902 145 -41.8484 146 -42.1138 147 -41.4557 148 -41.5807 149 -42.3489 150 -42.4255 151 -41.9385 152 -41.8454 153 -41.7974 154 -42.1962 155 -41.7661 156 -41.2730 157 -42.5899 158 -42.0171 159 -42.3698 160 -42.1187 161 -42.0296 162 -42.4010 163 -41.5632 164 -42.1240 165 -42.8480 166 -42.1157 167 -42.0804 168 -41.8157 169 -41.6539 170 -42.3089 171 -41.8578 172 -42.6121 173 -42.1902 174 -42.2364 175 -41.3481 176 -43.0397 177 -41.5806 178 -40.9135 179 -41.8484 180 -42.1138 181 -41.4557 182 -41.8071 183 -41.5807 184 -42.3489 185 -42.4255 186 -42.2974 187 -41.9385 188 -41.8454 189 -41.7974 190 -42.1684 191 -42.1962 192 -41.7661 193 -41.2730 194 -41.7074 195 -42.0171 196 -42.3698 197 -42.6956 198 -42.0296 199 -42.4010 200 -42.8410 201 -41.5632 202 -42.1240 203 -42.8480 204 -42.2029 205 -42.1157 206 -42.0804 207 -41.8157 208 -41.9165 209 -41.6539 210 -42.1915 211 -42.3089 212 -42.1838 213 -42.6121 214 -42.2364 215 -41.3481 216 -43.0397 217 -41.5806 218 -40.9135 219 -41.8071 220 -42.2974 221 -42.1684 222 -41.7074 223 -42.6956 224 -42.8410 225 -42.2029 226 -41.9165 227 -42.1915 228 -42.1838 229 -39.1527 230 -38.5379 231 -38.7472 232 -38.6723 233 -38.8207 234 -39.1527 235 -38.9832 236 -38.5379 237 -38.7634 238 -38.7472 239 -38.6723 240 -38.8207 241 -38.7980 242 -38.9832 243 -38.7634 244 -38.7980 245 -96.5084 246 -96.3211 247 -97.0144 248 -96.6612 249 -96.7322 250 -96.5084 251 -97.3654 252 -96.3211 253 -97.2395 254 -97.0144 255 -96.6612 256 -96.7322 257 -96.1795 258 -97.3654 259 -97.2395 260 -96.1795 E-fermi : -3.4420 XC(G=0): -4.1942 alpha+bet : -3.4415 Fermi energy: -3.4419647582 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8592 2.00000 2 -31.8592 2.00000 3 -31.7049 2.00000 4 -31.7049 2.00000 5 -31.5489 2.00000 6 -31.5489 2.00000 7 -31.5248 2.00000 8 -31.5248 2.00000 9 -31.4978 2.00000 10 -31.4978 2.00000 11 -31.4744 2.00000 12 -31.4744 2.00000 13 -31.3913 2.00000 14 -31.3913 2.00000 15 -31.2586 2.00000 16 -31.2586 2.00000 17 -27.1692 2.00000 18 -27.1692 2.00000 19 -27.1418 2.00000 20 -27.1418 2.00000 21 -27.0354 2.00000 22 -27.0354 2.00000 23 -26.9597 2.00000 24 -26.9596 2.00000 25 -26.8941 2.00000 26 -26.8941 2.00000 27 -26.8216 2.00000 28 -26.8216 2.00000 29 -26.4837 2.00000 30 -26.4837 2.00000 31 -26.3769 2.00000 32 -26.3769 2.00000 33 -23.8935 2.00000 34 -23.8935 2.00000 35 -23.7742 2.00000 36 -23.7742 2.00000 37 -23.6405 2.00000 38 -23.6405 2.00000 39 -23.6084 2.00000 40 -23.6071 2.00000 41 -23.6028 2.00000 42 -23.6011 2.00000 43 -23.4984 2.00000 44 -23.4982 2.00000 45 -23.4493 2.00000 46 -23.4492 2.00000 47 -23.4439 2.00000 48 -23.4434 2.00000 49 -23.4020 2.00000 50 -23.4006 2.00000 51 -23.3771 2.00000 52 -23.3770 2.00000 53 -23.3219 2.00000 54 -23.3214 2.00000 55 -23.2996 2.00000 56 -23.2996 2.00000 57 -23.2838 2.00000 58 -23.2832 2.00000 59 -23.2541 2.00000 60 -23.2535 2.00000 61 -23.2013 2.00000 62 -23.2008 2.00000 63 -23.1770 2.00000 64 -23.1770 2.00000 65 -23.1720 2.00000 66 -23.1718 2.00000 67 -23.1663 2.00000 68 -23.1653 2.00000 69 -23.0986 2.00000 70 -23.0983 2.00000 71 -22.9649 2.00000 72 -22.9645 2.00000 73 -22.9577 2.00000 74 -22.9569 2.00000 75 -22.9526 2.00000 76 -22.9514 2.00000 77 -22.9201 2.00000 78 -22.9201 2.00000 79 -22.8946 2.00000 80 -22.8944 2.00000 81 -22.8777 2.00000 82 -22.8777 2.00000 83 -22.8584 2.00000 84 -22.8579 2.00000 85 -22.8387 2.00000 86 -22.8387 2.00000 87 -22.8020 2.00000 88 -22.8018 2.00000 89 -22.7824 2.00000 90 -22.7824 2.00000 91 -22.7488 2.00000 92 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-.212E-01 -.306E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.29595 15.12905 10.30963 -0.005048 0.005997 0.011641 -0.39774 6.26679 12.68100 0.003591 0.005417 0.010937 2.35051 2.39609 10.30963 -0.005048 0.005997 0.011641 1.54204 10.11564 15.98693 0.000392 -0.012070 0.015717 5.81974 15.37436 9.78204 -0.005966 0.002964 0.004028 8.53277 7.55644 18.85256 -0.007073 -0.001033 -0.005873 3.72883 12.77443 12.82398 0.002510 0.005984 -0.002165 -1.45230 18.99975 12.68100 0.003591 0.005417 0.010937 8.14386 13.94278 18.88109 -0.005110 -0.005631 -0.003707 0.48748 22.84860 15.98693 0.000392 -0.012070 0.015717 6.87430 2.64140 9.78204 -0.005966 0.002964 0.004028 6.25767 10.19480 15.96807 -0.008099 0.004158 -0.003126 7.47821 20.28939 18.85256 -0.007073 -0.001033 -0.005873 4.78339 0.04147 12.82398 0.002510 0.005984 -0.002165 9.19841 1.20983 18.88109 -0.005110 -0.005631 -0.003707 5.20312 22.92775 15.96807 -0.008099 0.004158 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18.23719 14.06379 0.007541 0.004811 0.000491 7.17998 0.37611 20.45219 -0.001483 0.011986 0.005538 7.68022 8.39869 11.86255 0.005062 -0.004563 0.000226 0.03634 16.92259 13.62480 -0.004853 -0.020005 -0.007851 7.59745 1.89178 20.92017 -0.009208 -0.002040 0.003156 2.67394 7.78277 16.65411 -0.005520 -0.004360 -0.005251 4.97997 17.66235 8.80745 0.021440 -0.007075 -0.008093 2.63185 5.41717 19.71882 0.006401 -0.006024 -0.016062 1.91520 8.37901 17.91761 -0.002744 -0.002459 -0.010156 6.39115 17.30910 8.26518 -0.010855 0.010811 -0.001204 1.44549 5.27993 20.69040 -0.000680 0.001243 0.000324 8.59798 0.58357 10.65495 0.010351 -0.004898 0.010777 7.52135 10.71577 13.39695 -0.023275 0.002153 -0.000346 -1.01187 15.18191 11.26728 0.005787 0.009502 0.000780 7.04484 0.26856 10.59653 -0.004157 -0.008667 0.009643 6.00620 10.89824 13.60677 0.003756 0.003096 -0.004989 -0.18044 14.47474 12.45172 0.008121 0.007564 0.000251 1.05406 8.50957 11.80545 -0.000191 0.001145 -0.005690 6.70435 17.02619 13.83848 -0.004989 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6.62566 21.13164 11.86255 0.005062 -0.004563 0.000226 1.09090 4.18964 13.62480 -0.004853 -0.020005 -0.007851 6.54289 14.62474 20.92017 -0.009208 -0.002040 0.003156 -0.15200 14.31449 16.53935 0.011047 0.000019 0.013426 1.61938 20.51572 16.65411 -0.005520 -0.004360 -0.005251 6.03453 4.92939 8.80745 0.021440 -0.007075 -0.008093 1.57729 18.15012 19.71882 0.006401 -0.006024 -0.016062 4.29338 9.38009 17.51127 -0.003824 0.002969 -0.000533 0.86064 21.11196 17.91761 -0.002744 -0.002459 -0.010156 7.44571 4.57614 8.26518 -0.010855 0.010811 -0.001204 0.39093 18.01289 20.69040 -0.000680 0.001243 0.000324 5.15571 10.33769 18.42586 -0.023908 0.007931 0.010776 6.46679 23.44872 13.39695 -0.023275 0.002153 -0.000346 0.04268 2.44896 11.26728 0.005787 0.009502 0.000780 -0.46499 11.62474 15.38501 0.005003 -0.007161 -0.005199 4.95164 23.63120 13.60677 0.003756 0.003096 -0.004989 0.87412 1.74178 12.45172 0.008121 0.007564 0.000251 0.72283 12.61233 15.09601 -0.021439 -0.002955 -0.002483 -0.00050 21.24253 11.80545 -0.000191 0.001145 -0.005690 7.75891 4.29324 13.83848 -0.004989 -0.008381 -0.000584 -0.40577 13.84919 21.18236 0.004279 -0.017985 -0.004417 6.64289 14.56845 16.74974 0.004546 0.001961 -0.001296 0.13031 21.06863 13.35638 -0.001381 0.003160 0.004479 7.36065 4.21211 12.31544 -0.004729 -0.008649 -0.001208 -0.07670 15.26684 20.61900 0.004354 0.015037 -0.013974 6.27126 13.05665 17.00432 0.003065 0.002358 -0.007272 1.05043 20.94984 8.96004 0.003692 0.002479 0.000126 5.05335 17.61059 16.89261 -0.015045 -0.002101 0.001489 1.53434 19.91688 7.86857 0.003987 0.001181 0.001178 3.60979 18.11450 17.27178 0.009619 -0.004301 -0.011838 6.82592 1.52952 13.76879 -0.000378 -0.010455 -0.003392 7.35723 0.04969 13.74114 -0.006187 0.005165 -0.004480 6.15010 6.59824 18.44273 -0.005515 0.010175 -0.002529 1.04465 8.67906 20.01343 0.008538 -0.003706 -0.011682 6.05394 8.20016 18.50700 0.001421 0.011528 0.007159 1.42910 7.08189 19.86030 0.004338 -0.005877 0.011279 1.72920 2.19768 17.75850 -0.006353 -0.013021 -0.005350 0.90256 1.58153 16.53935 0.011047 0.000019 0.013426 3.23883 22.11305 17.51127 -0.003824 0.002969 -0.000533 4.10115 23.07064 18.42586 -0.023908 0.007931 0.010776 -1.51955 24.35770 15.38501 0.005003 -0.007161 -0.005199 -0.33173 25.34528 15.09601 -0.021439 -0.002955 -0.002483 7.69744 1.83550 16.74974 0.004546 0.001961 -0.001296 7.32582 0.32369 17.00432 0.003065 0.002358 -0.007272 6.10791 4.87764 16.89261 -0.015045 -0.002101 0.001489 4.66435 5.38155 17.27178 0.009619 -0.004301 -0.011838 8.83462 7.93166 9.20191 -0.000198 0.000806 -0.000682 4.73405 9.94284 10.30443 -0.000259 0.001219 0.004661 5.81741 6.65574 14.12231 0.004193 -0.005469 -0.000825 1.88319 19.03379 11.15576 0.001755 -0.004282 0.004315 5.86242 2.64150 18.81738 0.000847 0.001995 0.001501 7.78006 20.66462 9.20191 -0.000198 0.000806 -0.000682 -0.77379 17.41938 16.68400 -0.000537 0.001785 0.001406 3.67949 22.67579 10.30443 -0.000259 0.001219 0.004661 2.80515 15.69895 15.35859 -0.000106 0.000151 0.000178 4.76285 19.38870 14.12231 0.004193 -0.005469 -0.000825 2.93774 6.30084 11.15576 0.001755 -0.004282 0.004315 4.80787 15.37445 18.81738 0.000847 0.001995 0.001501 1.90947 12.65681 19.01331 0.001283 -0.001314 -0.005445 0.28077 4.68642 16.68400 -0.000537 0.001785 0.001406 3.85971 2.96600 15.35859 -0.000106 0.000151 0.000178 0.85491 25.38976 19.01331 0.001283 -0.001314 -0.005445 1.62770 9.73001 10.34170 -0.001417 -0.002982 0.001750 7.71517 10.30427 11.25113 -0.001857 -0.002806 -0.000052 3.04913 6.03882 15.66334 -0.002742 -0.001602 -0.003262 4.65746 19.67652 9.63853 -0.001997 -0.001069 0.000711 2.90311 3.58998 18.38816 0.007287 -0.000318 0.006554 0.57314 22.46296 10.34170 -0.001417 -0.002982 0.001750 5.96212 16.20654 15.57220 0.002500 -0.001824 -0.000224 6.66062 23.03722 11.25113 -0.001857 -0.002806 -0.000052 -0.16447 14.95126 14.53652 0.002613 -0.004564 0.005913 1.99458 18.77178 15.66334 -0.002742 -0.001602 -0.003262 5.71202 6.94357 9.63853 -0.001997 -0.001069 0.000711 1.84855 16.32293 18.38816 0.007287 -0.000318 0.006554 4.72610 11.84000 19.85683 -0.001129 -0.007372 0.005806 7.01668 3.47358 15.57220 0.002500 -0.001824 -0.000224 0.89009 2.21831 14.53652 0.002613 -0.004564 0.005913 3.67155 24.57296 19.85683 -0.001129 -0.007372 0.005806 ----------------------------------------------------------------------------------- total drift: -0.011104 -0.000182 0.066232 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4380780719 eV energy without entropy= -1372.4380780719 energy(sigma->0) = -1372.43807807 d Force = 0.1332232E-02[ 0.910E-03, 0.175E-02] d Energy = 0.1337438E-02-0.521E-05 d Force = 0.1822101E+02[ 0.182E+02, 0.182E+02] d Ewald = 0.1822100E+02 0.239E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001337 1 .order -0.001332 -0.001754 -0.000910 (g-gl).g = 0.553E-02 g.g = 0.509E-02 gl.gl = 0.600E-02 g(Force) = 0.509E-02 g(Stress)= 0.000E+00 ortho =-0.107E-03 gamma = 0.92117 trial = 0.35120 opt step = 0.73002 (harmonic = 0.73002) maximal distance =0.00546467 next E = -1372.438564 (d E = -0.00182) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5614318E-03 (-0.5554002E-01) number of electron 1119.9999980 magnetization augmentation part 70.0697278 magnetization free energy = -0.135172381856E+04 energy without entropy= -0.135172381856E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1258097E-02 (-0.1400904E-02) number of electron 1119.9999980 magnetization augmentation part 70.0708145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9322 0.9322 free energy = -0.135172507665E+04 energy without entropy= -0.135172507665E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.7135083E-04 (-0.2998963E-04) number of electron 1119.9999980 magnetization augmentation part 70.0700817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4548 1.0628 1.8469 free energy = -0.135172500530E+04 energy without entropy= -0.135172500530E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1674562E-04 (-0.2520596E-04) number of electron 1119.9999980 magnetization augmentation part 70.0695936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 2.0891 0.9541 0.9541 free energy = -0.135172498856E+04 energy without entropy= -0.135172498856E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1234192E-05 (-0.4340838E-05) number of electron 1119.9999980 magnetization augmentation part 70.0695936 magnetization free energy = -0.135172498732E+04 energy without entropy= -0.135172498732E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3228 2 -42.6930 3 -43.3228 4 -42.7448 5 -42.8593 6 -42.8501 7 -42.6777 8 -42.6930 9 -42.5626 10 -42.7448 11 -42.8593 12 -42.8964 13 -42.8501 14 -42.6777 15 -42.5626 16 -42.8964 17 -98.0412 18 -98.7347 19 -98.6990 20 -98.1407 21 -98.0412 22 -98.4914 23 -98.7476 24 -98.7347 25 -98.6990 26 -98.1407 27 -98.6056 28 -98.4914 29 -98.7476 30 -98.4717 31 -98.6056 32 -98.4717 33 -77.6488 34 -77.8574 35 -77.8743 36 -77.1751 37 -78.8217 38 -77.6488 39 -78.0630 40 -78.4243 41 -78.2508 42 -78.4335 43 -77.6717 44 -78.2424 45 -78.3418 46 -77.4703 47 -78.3319 48 -78.0057 49 -77.9643 50 -77.8574 51 -78.2270 52 -78.3202 53 -77.8743 54 -78.1449 55 -78.5040 56 -78.2721 57 -78.2849 58 -77.8048 59 -77.1751 60 -77.8054 61 -78.0676 62 -78.5273 63 -78.5700 64 -78.8308 65 -78.6342 66 -78.8131 67 -78.4173 68 -78.1703 69 -78.8217 70 -78.7409 71 -79.1488 72 -78.5447 73 -78.6675 74 -78.8794 75 -78.1835 76 -78.0630 77 -78.4243 78 -78.0634 79 -78.2508 80 -78.4335 81 -77.6717 82 -78.2420 83 -78.2424 84 -78.3418 85 -77.4703 86 -78.1170 87 -78.3319 88 -78.0057 89 -77.9643 90 -78.1170 91 -78.2270 92 -78.3202 93 -78.0804 94 -78.1449 95 -78.5040 96 -78.1796 97 -78.2721 98 -78.2849 99 -77.8048 100 -78.1070 101 -77.8054 102 -78.0676 103 -77.8175 104 -78.5273 105 -78.8167 106 -78.1405 107 -78.8881 108 -78.5700 109 -78.8308 110 -78.6342 111 -78.7241 112 -78.8131 113 -78.4173 114 -78.1703 115 -78.8060 116 -78.7409 117 -79.1488 118 -79.2238 119 -78.5447 120 -78.6675 121 -78.8794 122 -78.6531 123 -78.1835 124 -78.5788 125 -78.0634 126 -78.2420 127 -78.1170 128 -78.1170 129 -78.0804 130 -78.1796 131 -78.1070 132 -77.8175 133 -78.8167 134 -78.1405 135 -78.8881 136 -78.7241 137 -78.8060 138 -79.2238 139 -78.6531 140 -78.5788 141 -42.5896 142 -42.1165 143 -41.8578 144 -42.1891 145 -41.8442 146 -42.1128 147 -41.4575 148 -41.5792 149 -42.3519 150 -42.4257 151 -41.9427 152 -41.8451 153 -41.7951 154 -42.1986 155 -41.7720 156 -41.2725 157 -42.5896 158 -42.0179 159 -42.3714 160 -42.1165 161 -42.0323 162 -42.4013 163 -41.5645 164 -42.1223 165 -42.8468 166 -42.1178 167 -42.0798 168 -41.8094 169 -41.6530 170 -42.3081 171 -41.8578 172 -42.6124 173 -42.1891 174 -42.2334 175 -41.3510 176 -43.0481 177 -41.5846 178 -40.9242 179 -41.8442 180 -42.1128 181 -41.4576 182 -41.8088 183 -41.5792 184 -42.3519 185 -42.4257 186 -42.2995 187 -41.9427 188 -41.8451 189 -41.7951 190 -42.1727 191 -42.1986 192 -41.7720 193 -41.2725 194 -41.7119 195 -42.0179 196 -42.3714 197 -42.6950 198 -42.0323 199 -42.4013 200 -42.8366 201 -41.5645 202 -42.1223 203 -42.8468 204 -42.1990 205 -42.1178 206 -42.0798 207 -41.8094 208 -41.9219 209 -41.6530 210 -42.1934 211 -42.3081 212 -42.1816 213 -42.6124 214 -42.2334 215 -41.3510 216 -43.0481 217 -41.5846 218 -40.9242 219 -41.8088 220 -42.2995 221 -42.1727 222 -41.7119 223 -42.6950 224 -42.8366 225 -42.1990 226 -41.9219 227 -42.1934 228 -42.1816 229 -39.1528 230 -38.5373 231 -38.7472 232 -38.6729 233 -38.8221 234 -39.1528 235 -38.9820 236 -38.5373 237 -38.7627 238 -38.7472 239 -38.6729 240 -38.8221 241 -38.7978 242 -38.9820 243 -38.7627 244 -38.7978 245 -96.5078 246 -96.3219 247 -97.0154 248 -96.6632 249 -96.7300 250 -96.5078 251 -97.3651 252 -96.3219 253 -97.2396 254 -97.0154 255 -96.6632 256 -96.7300 257 -96.1785 258 -97.3651 259 -97.2396 260 -96.1785 E-fermi : -3.4420 XC(G=0): -4.1939 alpha+bet : -3.4415 Fermi energy: -3.4420461470 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8593 2.00000 2 -31.8593 2.00000 3 -31.7037 2.00000 4 -31.7037 2.00000 5 -31.5502 2.00000 6 -31.5502 2.00000 7 -31.5246 2.00000 8 -31.5246 2.00000 9 -31.4971 2.00000 10 -31.4971 2.00000 11 -31.4744 2.00000 12 -31.4744 2.00000 13 -31.3919 2.00000 14 -31.3919 2.00000 15 -31.2580 2.00000 16 -31.2580 2.00000 17 -27.1707 2.00000 18 -27.1707 2.00000 19 -27.1411 2.00000 20 -27.1411 2.00000 21 -27.0323 2.00000 22 -27.0323 2.00000 23 -26.9589 2.00000 24 -26.9589 2.00000 25 -26.8921 2.00000 26 -26.8921 2.00000 27 -26.8201 2.00000 28 -26.8201 2.00000 29 -26.4785 2.00000 30 -26.4784 2.00000 31 -26.3740 2.00000 32 -26.3740 2.00000 33 -23.8912 2.00000 34 -23.8912 2.00000 35 -23.7755 2.00000 36 -23.7755 2.00000 37 -23.6410 2.00000 38 -23.6410 2.00000 39 -23.6098 2.00000 40 -23.6090 2.00000 41 -23.6011 2.00000 42 -23.5999 2.00000 43 -23.4982 2.00000 44 -23.4980 2.00000 45 -23.4493 2.00000 46 -23.4489 2.00000 47 -23.4465 2.00000 48 -23.4465 2.00000 49 -23.4027 2.00000 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14.31448 16.53997 0.009036 0.001406 0.005501 1.61948 20.51581 16.65344 -0.004075 -0.011203 -0.010456 6.03534 4.92984 8.80706 0.021366 -0.017350 -0.009732 1.57732 18.15089 19.71833 0.007363 -0.010013 -0.017320 4.29306 9.38018 17.51229 -0.013529 -0.000279 -0.006791 0.86046 21.11150 17.91675 -0.002752 -0.001963 -0.011777 7.44567 4.57665 8.26511 0.001361 0.009588 -0.005708 0.39213 18.01319 20.69127 -0.004520 -0.002749 -0.000488 5.15546 10.33799 18.42528 -0.023089 0.015281 0.020328 6.46510 23.44774 13.39644 -0.015535 0.001310 -0.002665 0.04353 2.45039 11.26730 0.001773 0.008600 -0.000142 -0.46654 11.62352 15.38353 0.004729 -0.007436 -0.004888 4.95102 23.63125 13.60765 -0.006099 0.003562 -0.007160 0.87480 1.74303 12.45160 0.007242 0.005709 0.000608 0.71974 12.61288 15.09442 -0.022781 -0.010396 -0.002898 -0.00077 21.24231 11.80557 0.000628 0.001690 -0.006051 7.75840 4.29303 13.83857 -0.003819 -0.008152 -0.001002 -0.40547 13.84861 21.18260 0.001793 -0.014994 0.000274 6.64318 14.56807 16.74872 0.008599 -0.005099 0.009421 0.13091 21.06846 13.35639 -0.000263 0.005455 0.006625 7.36063 4.21163 12.31558 -0.005905 -0.009117 -0.003262 -0.07662 15.26713 20.61897 0.001884 0.007139 -0.010283 6.27202 13.05684 17.00352 -0.004071 -0.013637 -0.010397 1.05053 20.95016 8.96003 0.004025 0.002823 0.000871 5.05264 17.61060 16.89207 -0.008668 -0.003803 -0.002253 1.53501 19.91704 7.86898 0.003105 0.001263 0.001921 3.60972 18.11554 17.27093 0.014015 -0.005114 -0.008159 6.82580 1.52904 13.76929 0.000275 -0.004328 -0.000502 7.35765 0.04937 13.74144 -0.011412 0.011256 -0.009158 6.14985 6.59793 18.44288 -0.006822 0.003156 -0.005880 1.04567 8.68013 20.01212 0.016578 0.014895 0.007953 6.05325 8.19945 18.50984 0.001803 0.012600 0.004176 1.42889 7.08268 19.86057 0.019559 -0.020201 0.026735 1.72987 2.19784 17.75879 -0.000631 -0.003688 -0.002083 0.90351 1.58153 16.53997 0.009036 0.001406 0.005501 3.23850 22.11313 17.51229 -0.013529 -0.000279 -0.006791 4.10090 23.07095 18.42528 -0.023089 0.015281 0.020328 -1.52110 24.35647 15.38353 0.004729 -0.007436 -0.004888 -0.33482 25.34584 15.09442 -0.022781 -0.010396 -0.002898 7.69774 1.83511 16.74872 0.008599 -0.005099 0.009421 7.32658 0.32388 17.00352 -0.004071 -0.013637 -0.010397 6.10720 4.87765 16.89207 -0.008668 -0.003803 -0.002253 4.66428 5.38259 17.27093 0.014015 -0.005114 -0.008159 8.83500 7.93195 9.20160 -0.000522 0.000266 0.000117 4.73434 9.94290 10.30506 -0.001376 0.001537 0.003841 5.81746 6.65560 14.12146 0.004271 -0.005574 0.000334 1.88335 19.03357 11.15591 0.000530 -0.003927 0.004027 5.86308 2.64148 18.81713 0.000068 0.002742 -0.000336 7.78044 20.66490 9.20160 -0.000522 0.000266 0.000117 -0.77312 17.41958 16.68387 -0.001790 0.002589 0.003007 3.67978 22.67585 10.30506 -0.001376 0.001537 0.003841 2.80515 15.69904 15.35864 -0.000163 -0.000685 -0.000569 4.76290 19.38856 14.12146 0.004271 -0.005574 0.000334 2.93791 6.30061 11.15591 0.000530 -0.003927 0.004027 4.80853 15.37443 18.81713 0.000068 0.002742 -0.000336 1.90970 12.65641 19.01417 -0.000424 -0.001253 -0.006869 0.28144 4.68663 16.68387 -0.001790 0.002589 0.003007 3.85971 2.96608 15.35864 -0.000163 -0.000685 -0.000569 0.85515 25.38936 19.01417 -0.000424 -0.001253 -0.006869 1.62792 9.72988 10.34165 -0.001711 -0.003358 0.002523 7.71507 10.30372 11.25153 -0.001562 -0.002592 0.000394 3.05007 6.03896 15.66252 -0.004039 -0.001645 -0.002677 4.65734 19.67640 9.63885 -0.000827 -0.002141 -0.000419 2.90315 3.59076 18.38768 0.009914 0.000580 0.007277 0.57336 22.46283 10.34165 -0.001711 -0.003358 0.002523 5.96210 16.20619 15.57182 0.001660 -0.002474 0.001344 6.66051 23.03668 11.25153 -0.001562 -0.002592 0.000394 -0.16459 14.95067 14.53672 0.003512 -0.004637 0.004683 1.99551 18.77192 15.66252 -0.004039 -0.001645 -0.002677 5.71190 6.94345 9.63885 -0.000827 -0.002141 -0.000419 1.84859 16.32372 18.38768 0.009914 0.000580 0.007277 4.72563 11.83897 19.85837 -0.002058 -0.006182 0.004220 7.01666 3.47324 15.57182 0.001660 -0.002474 0.001344 0.88997 2.21772 14.53672 0.003512 -0.004637 0.004683 3.67107 24.57193 19.85837 -0.002058 -0.006182 0.004220 ----------------------------------------------------------------------------------- total drift: -0.015132 0.000379 0.071279 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4385209701 eV energy without entropy= -1372.4385209701 energy(sigma->0) = -1372.43852097 d Force = 0.4694962E-03[-0.429E-04, 0.982E-03] d Energy = 0.4428982E-03 0.266E-04 d Force = 0.1966072E+02[ 0.197E+02, 0.197E+02] d Ewald = 0.1966073E+02-0.164E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1770804E-02 (-0.4093870E-01) number of electron 1119.9999979 magnetization augmentation part 70.0696909 magnetization free energy = -0.135172675936E+04 energy without entropy= -0.135172675936E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.9258872E-03 (-0.1035428E-02) number of electron 1119.9999979 magnetization augmentation part 70.0692604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9481 0.9481 free energy = -0.135172768525E+04 energy without entropy= -0.135172768525E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4359253E-04 (-0.2223355E-04) number of electron 1119.9999979 magnetization augmentation part 70.0696588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 1.0655 1.6341 free energy = -0.135172764165E+04 energy without entropy= -0.135172764165E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.5578680E-05 (-0.1594461E-04) number of electron 1119.9999979 magnetization augmentation part 70.0699394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 1.8884 0.9839 0.9839 free energy = -0.135172763608E+04 energy without entropy= -0.135172763608E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.3162568E-06 (-0.2384407E-05) number of electron 1119.9999979 magnetization augmentation part 70.0699394 magnetization free energy = -0.135172763576E+04 energy without entropy= -0.135172763576E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3233 2 -42.6943 3 -43.3233 4 -42.7456 5 -42.8586 6 -42.8496 7 -42.6786 8 -42.6943 9 -42.5637 10 -42.7456 11 -42.8586 12 -42.8969 13 -42.8496 14 -42.6786 15 -42.5637 16 -42.8969 17 -98.0407 18 -98.7348 19 -98.6983 20 -98.1385 21 -98.0407 22 -98.4919 23 -98.7488 24 -98.7348 25 -98.6983 26 -98.1385 27 -98.6051 28 -98.4919 29 -98.7488 30 -98.4714 31 -98.6051 32 -98.4714 33 -77.6454 34 -77.8582 35 -77.8673 36 -77.1842 37 -78.8211 38 -77.6454 39 -78.0655 40 -78.4262 41 -78.2494 42 -78.4341 43 -77.6715 44 -78.2438 45 -78.3411 46 -77.4639 47 -78.3307 48 -78.0054 49 -77.9635 50 -77.8582 51 -78.2278 52 -78.3204 53 -77.8673 54 -78.1450 55 -78.5041 56 -78.2731 57 -78.2841 58 -77.8060 59 -77.1842 60 -77.8060 61 -78.0688 62 -78.5254 63 -78.5698 64 -78.8311 65 -78.6342 66 -78.8145 67 -78.4197 68 -78.1698 69 -78.8211 70 -78.7417 71 -79.1499 72 -78.5453 73 -78.6665 74 -78.8768 75 -78.1833 76 -78.0655 77 -78.4262 78 -78.0641 79 -78.2494 80 -78.4341 81 -77.6715 82 -78.2420 83 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-42.0326 162 -42.4011 163 -41.5646 164 -42.1201 165 -42.8481 166 -42.1158 167 -42.0768 168 -41.8043 169 -41.6525 170 -42.3079 171 -41.8508 172 -42.6141 173 -42.1866 174 -42.2384 175 -41.3502 176 -43.0474 177 -41.5851 178 -40.9225 179 -41.8394 180 -42.1132 181 -41.4579 182 -41.8121 183 -41.5813 184 -42.3492 185 -42.4256 186 -42.3025 187 -41.9416 188 -41.8513 189 -41.7897 190 -42.1712 191 -42.2031 192 -41.7742 193 -41.2732 194 -41.7094 195 -42.0193 196 -42.3718 197 -42.6966 198 -42.0326 199 -42.4011 200 -42.8372 201 -41.5646 202 -42.1201 203 -42.8481 204 -42.2010 205 -42.1158 206 -42.0768 207 -41.8043 208 -41.9215 209 -41.6525 210 -42.1961 211 -42.3079 212 -42.1823 213 -42.6141 214 -42.2384 215 -41.3502 216 -43.0474 217 -41.5851 218 -40.9225 219 -41.8121 220 -42.3025 221 -42.1712 222 -41.7094 223 -42.6966 224 -42.8372 225 -42.2010 226 -41.9215 227 -42.1961 228 -42.1823 229 -39.1533 230 -38.5386 231 -38.7476 232 -38.6735 233 -38.8229 234 -39.1533 235 -38.9824 236 -38.5386 237 -38.7629 238 -38.7476 239 -38.6735 240 -38.8229 241 -38.7981 242 -38.9824 243 -38.7629 244 -38.7981 245 -96.5090 246 -96.3227 247 -97.0169 248 -96.6645 249 -96.7297 250 -96.5090 251 -97.3654 252 -96.3227 253 -97.2408 254 -97.0169 255 -96.6645 256 -96.7297 257 -96.1786 258 -97.3654 259 -97.2408 260 -96.1786 E-fermi : -3.4419 XC(G=0): -4.1955 alpha+bet : -3.4415 Fermi energy: -3.4419208921 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8599 2.00000 2 -31.8599 2.00000 3 -31.7040 2.00000 4 -31.7040 2.00000 5 -31.5510 2.00000 6 -31.5510 2.00000 7 -31.5249 2.00000 8 -31.5249 2.00000 9 -31.4973 2.00000 10 -31.4973 2.00000 11 -31.4748 2.00000 12 -31.4748 2.00000 13 -31.3925 2.00000 14 -31.3925 2.00000 15 -31.2593 2.00000 16 -31.2593 2.00000 17 -27.1708 2.00000 18 -27.1708 2.00000 19 -27.1408 2.00000 20 -27.1408 2.00000 21 -27.0332 2.00000 22 -27.0332 2.00000 23 -26.9592 2.00000 24 -26.9592 2.00000 25 -26.8931 2.00000 26 -26.8931 2.00000 27 -26.8217 2.00000 28 -26.8217 2.00000 29 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15.18466 11.26732 0.001223 0.005492 -0.000896 7.04637 0.26904 10.59632 0.010005 0.009543 -0.003129 6.00498 10.89839 13.60829 -0.006265 0.005305 -0.002484 -0.17910 14.47710 12.45150 0.006195 0.003824 -0.001906 1.05357 8.50919 11.80560 0.000521 -0.000328 -0.003981 6.70337 17.02571 13.83863 -0.001460 -0.005840 -0.003425 0.64936 1.11498 21.18280 -0.003954 -0.013482 0.010509 1.18597 8.33543 13.35647 -0.002592 0.001881 -0.000282 6.30597 16.94407 12.31565 -0.001579 -0.004712 -0.000269 0.97804 2.53452 20.61881 -0.000820 -0.003769 -0.004945 2.10522 8.21750 8.96004 0.003942 0.001560 0.001069 2.59017 7.18423 7.86935 0.002768 0.001043 0.001863 0.58844 24.32857 11.64913 0.002169 0.003776 -0.004617 5.77115 14.26153 13.76971 0.001597 -0.000231 0.002156 0.25058 24.46667 13.17110 0.004937 -0.006539 -0.001479 6.30330 12.78219 13.74157 -0.003048 0.003243 -0.001850 5.09500 19.33067 18.44293 -0.003605 0.004548 -0.003844 -0.00783 21.41418 20.01112 0.016941 0.017326 0.011787 4.99813 20.93197 18.51226 0.004559 0.010872 0.003577 0.37439 19.81603 19.86114 0.019099 -0.018387 0.027676 5.90481 19.85424 11.26141 0.009735 -0.002891 0.004357 1.84591 5.50299 14.06433 0.002111 -0.004338 -0.001993 6.12385 13.10931 20.45242 -0.005592 0.005879 0.003972 0.67586 14.93089 17.75901 0.004325 0.003782 0.001542 6.62564 21.13065 11.86307 0.001400 -0.003764 -0.003370 1.08991 4.18794 13.62393 0.000234 -0.010012 -0.001582 6.54132 14.62483 20.92013 -0.005579 -0.003386 0.002033 -0.15014 14.31449 16.54056 0.006514 0.001757 -0.001506 1.61951 20.51575 16.65273 -0.005656 -0.003424 -0.007455 6.03628 4.93000 8.80661 0.007187 -0.008145 -0.002891 1.57743 18.15140 19.71769 -0.001116 -0.003158 -0.005821 4.29261 9.38025 17.51305 -0.005386 -0.000876 -0.008980 0.86028 21.11109 17.91588 -0.010205 -0.003729 -0.003029 7.44565 4.57719 8.26498 0.006628 0.005247 -0.007442 0.39307 18.01340 20.69199 -0.006078 -0.003462 -0.001193 5.15495 10.33844 18.42506 -0.018870 0.009846 0.017305 6.46349 23.44694 13.39598 -0.005301 -0.000947 -0.005747 0.04426 2.45170 11.26732 0.001223 0.005492 -0.000896 -0.46778 11.62240 15.38223 -0.001475 -0.007500 -0.002574 4.95042 23.63135 13.60829 -0.006265 0.005305 -0.002484 0.87546 1.74415 12.45150 0.006195 0.003824 -0.001906 0.71686 12.61321 15.09306 -0.020420 -0.002397 -0.002532 -0.00099 21.24214 11.80560 0.000521 -0.000328 -0.003981 7.75793 4.29275 13.83863 -0.001460 -0.005840 -0.003425 -0.40520 13.84793 21.18280 -0.003954 -0.013482 0.010509 6.64354 14.56768 16.74798 0.009755 0.000663 0.007945 0.13141 21.06839 13.35647 -0.002592 0.001881 -0.000282 7.36053 4.21111 12.31565 -0.001579 -0.004712 -0.000269 -0.07652 15.26747 20.61881 -0.000820 -0.003769 -0.004945 6.27260 13.05683 17.00272 -0.002166 -0.012980 -0.006857 1.05066 20.95045 8.96004 0.003942 0.001560 0.001069 5.05195 17.61056 16.89159 -0.001450 -0.005851 -0.006165 1.53561 19.91718 7.86935 0.002768 0.001043 0.001863 3.60984 18.11635 17.27011 0.011160 -0.004245 -0.006239 6.82571 1.52857 13.76971 0.001597 -0.000231 0.002156 7.35786 0.04923 13.74157 -0.003048 0.003243 -0.001850 6.14956 6.59772 18.44293 -0.003605 0.004548 -0.003844 1.04673 8.68122 20.01112 0.016941 0.017326 0.011787 6.05269 8.19902 18.51226 0.004559 0.010872 0.003577 1.42895 7.08308 19.86114 0.019099 -0.018387 0.027676 1.73042 2.19794 17.75901 0.004325 0.003782 0.001542 0.90442 1.58154 16.54056 0.006514 0.001757 -0.001506 3.23806 22.11320 17.51305 -0.005386 -0.000876 -0.008980 4.10039 23.07139 18.42506 -0.018870 0.009846 0.017305 -1.52234 24.35535 15.38223 -0.001475 -0.007500 -0.002574 -0.33770 25.34617 15.09306 -0.020420 -0.002397 -0.002532 7.69810 1.83473 16.74798 0.009755 0.000663 0.007945 7.32716 0.32387 17.00272 -0.002166 -0.012980 -0.006857 6.10650 4.87761 16.89159 -0.001450 -0.005851 -0.006165 4.66440 5.38339 17.27011 0.011160 -0.004245 -0.006239 8.83532 7.93219 9.20135 -0.001107 -0.000013 0.000416 4.73456 9.94297 10.30563 -0.001297 0.000741 0.004608 5.81756 6.65541 14.12076 0.004100 -0.004698 0.000055 1.88349 19.03333 11.15609 -0.000211 -0.003589 0.004039 5.86364 2.64150 18.81692 -0.000901 0.004196 -0.000349 7.78076 20.66514 9.20135 -0.001107 -0.000013 0.000416 -0.77258 17.41979 16.68379 -0.002364 0.002972 0.003273 3.68000 22.67592 10.30563 -0.001297 0.000741 0.004608 2.80514 15.69909 15.35868 -0.000341 -0.001195 -0.000678 4.76300 19.38837 14.12076 0.004100 -0.004698 0.000055 2.93805 6.30037 11.15609 -0.000211 -0.003589 0.004039 4.80908 15.37445 18.81692 -0.000901 0.004196 -0.000349 1.90990 12.65606 19.01480 -0.001379 -0.001767 -0.007795 0.28198 4.68683 16.68379 -0.002364 0.002972 0.003273 3.85970 2.96614 15.35868 -0.000341 -0.001195 -0.000678 0.85534 25.38902 19.01480 -0.001379 -0.001767 -0.007795 1.62808 9.72973 10.34163 -0.001758 -0.002675 0.002740 7.71497 10.30323 11.25187 -0.001777 -0.001112 0.000726 3.05079 6.03905 15.66181 -0.005367 0.000045 -0.001301 4.65722 19.67627 9.63911 0.000294 -0.002439 -0.000473 2.90332 3.59143 18.38737 0.010988 0.000523 0.007844 0.57352 22.46268 10.34163 -0.001758 -0.002675 0.002740 5.96211 16.20587 15.57151 0.001165 -0.002009 0.002490 6.66041 23.03619 11.25187 -0.001777 -0.001112 0.000726 -0.16464 14.95012 14.53696 0.004611 -0.004844 0.003009 1.99624 18.77201 15.66181 -0.005367 0.000045 -0.001301 5.71178 6.94332 9.63911 0.000294 -0.002439 -0.000473 1.84876 16.32439 18.38737 0.010988 0.000523 0.007844 4.72520 11.83803 19.85972 -0.001077 -0.006689 0.002680 7.01667 3.47292 15.57151 0.001165 -0.002009 0.002490 0.88992 2.21717 14.53696 0.004611 -0.004844 0.003009 3.67064 24.57099 19.85972 -0.001077 -0.006689 0.002680 ----------------------------------------------------------------------------------- total drift: 0.013404 0.005478 0.051640 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4398058056 eV energy without entropy= -1372.4398058056 energy(sigma->0) = -1372.43980581 d Force = 0.1292660E-02[ 0.956E-03, 0.163E-02] d Energy = 0.1284836E-02 0.782E-05 d Force = 0.1397752E+02[ 0.140E+02, 0.140E+02] d Ewald = 0.1397752E+02 0.166E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001285 1 .order -0.001293 -0.001629 -0.000956 (g-gl).g = 0.616E-02 g.g = 0.635E-02 gl.gl = 0.509E-02 g(Force) = 0.635E-02 g(Stress)= 0.000E+00 ortho =-0.113E-03 gamma = 1.20888 trial = 0.26242 opt step = 0.63514 (harmonic = 0.63514) maximal distance =0.00587547 next E = -1372.440493 (d E = -0.00197) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.8662523E-03 (-0.8261190E-01) number of electron 1119.9999978 magnetization augmentation part 70.0695714 magnetization free energy = -0.135172850233E+04 energy without entropy= -0.135172850233E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1854624E-02 (-0.2075957E-02) number of electron 1119.9999978 magnetization augmentation part 70.0688791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 0.9514 free energy = -0.135173035695E+04 energy without entropy= -0.135173035695E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.9225777E-04 (-0.4477740E-04) number of electron 1119.9999978 magnetization augmentation part 70.0694116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 1.0646 1.6506 free energy = -0.135173026469E+04 energy without entropy= -0.135173026469E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1818461E-04 (-0.3229057E-04) number of electron 1119.9999978 magnetization augmentation part 70.0698106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2929 1.9189 0.9799 0.9799 free energy = -0.135173024651E+04 energy without entropy= -0.135173024651E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.2037821E-05 (-0.5351543E-05) number of electron 1119.9999978 magnetization augmentation part 70.0698106 magnetization free energy = -0.135173024447E+04 energy without entropy= -0.135173024447E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3235 2 -42.6960 3 -43.3235 4 -42.7465 5 -42.8571 6 -42.8484 7 -42.6802 8 -42.6960 9 -42.5656 10 -42.7465 11 -42.8571 12 -42.8972 13 -42.8484 14 -42.6802 15 -42.5656 16 -42.8972 17 -98.0407 18 -98.7346 19 -98.6972 20 -98.1360 21 -98.0407 22 -98.4928 23 -98.7502 24 -98.7346 25 -98.6972 26 -98.1360 27 -98.6044 28 -98.4928 29 -98.7502 30 -98.4713 31 -98.6044 32 -98.4713 33 -77.6408 34 -77.8599 35 -77.8580 36 -77.1969 37 -78.8201 38 -77.6408 39 -78.0690 40 -78.4287 41 -78.2475 42 -78.4350 43 -77.6709 44 -78.2452 45 -78.3396 46 -77.4555 47 -78.3287 48 -78.0045 49 -77.9621 50 -77.8599 51 -78.2290 52 -78.3202 53 -77.8580 54 -78.1446 55 -78.5041 56 -78.2748 57 -78.2826 58 -77.8077 59 -77.1969 60 -77.8069 61 -78.0707 62 -78.5228 63 -78.5693 64 -78.8319 65 -78.6343 66 -78.8164 67 -78.4225 68 -78.1689 69 -78.8201 70 -78.7426 71 -79.1512 72 -78.5462 73 -78.6652 74 -78.8735 75 -78.1833 76 -78.0690 77 -78.4287 78 -78.0651 79 -78.2475 80 -78.4350 81 -77.6709 82 -78.2419 83 -78.2452 84 -78.3396 85 -77.4555 86 -78.1117 87 -78.3287 88 -78.0045 89 -77.9621 90 -78.1150 91 -78.2290 92 -78.3202 93 -78.0831 94 -78.1446 95 -78.5041 96 -78.1756 97 -78.2748 98 -78.2826 99 -77.8077 100 -78.1101 101 -77.8069 102 -78.0707 103 -77.8177 104 -78.5228 105 -78.8197 106 -78.1412 107 -78.8822 108 -78.5693 109 -78.8319 110 -78.6343 111 -78.7266 112 -78.8164 113 -78.4225 114 -78.1689 115 -78.8050 116 -78.7426 117 -79.1512 118 -79.2213 119 -78.5462 120 -78.6652 121 -78.8735 122 -78.6570 123 -78.1833 124 -78.5810 125 -78.0651 126 -78.2419 127 -78.1117 128 -78.1150 129 -78.0831 130 -78.1756 131 -78.1101 132 -77.8177 133 -78.8197 134 -78.1412 135 -78.8822 136 -78.7266 137 -78.8050 138 -79.2213 139 -78.6570 140 -78.5810 141 -42.5759 142 -42.1066 143 -41.8410 144 -42.1830 145 -41.8324 146 -42.1141 147 -41.4583 148 -41.5842 149 -42.3454 150 -42.4253 151 -41.9397 152 -41.8596 153 -41.7827 154 -42.2092 155 -41.7765 156 -41.2747 157 -42.5759 158 -42.0213 159 -42.3718 160 -42.1066 161 -42.0328 162 -42.4008 163 -41.5649 164 -42.1171 165 -42.8502 166 -42.1129 167 -42.0725 168 -41.7975 169 -41.6520 170 -42.3079 171 -41.8410 172 -42.6169 173 -42.1830 174 -42.2457 175 -41.3487 176 -43.0461 177 -41.5855 178 -40.9201 179 -41.8324 180 -42.1141 181 -41.4583 182 -41.8173 183 -41.5842 184 -42.3454 185 -42.4253 186 -42.3074 187 -41.9397 188 -41.8596 189 -41.7827 190 -42.1688 191 -42.2092 192 -41.7765 193 -41.2747 194 -41.7057 195 -42.0213 196 -42.3718 197 -42.6985 198 -42.0328 199 -42.4008 200 -42.8381 201 -41.5649 202 -42.1171 203 -42.8502 204 -42.2042 205 -42.1129 206 -42.0725 207 -41.7975 208 -41.9211 209 -41.6520 210 -42.2001 211 -42.3079 212 -42.1832 213 -42.6169 214 -42.2457 215 -41.3487 216 -43.0461 217 -41.5855 218 -40.9201 219 -41.8173 220 -42.3074 221 -42.1688 222 -41.7057 223 -42.6985 224 -42.8381 225 -42.2042 226 -41.9211 227 -42.2001 228 -42.1832 229 -39.1542 230 -38.5410 231 -38.7480 232 -38.6743 233 -38.8239 234 -39.1542 235 -38.9833 236 -38.5410 237 -38.7636 238 -38.7480 239 -38.6743 240 -38.8239 241 -38.7989 242 -38.9833 243 -38.7636 244 -38.7989 245 -96.5107 246 -96.3241 247 -97.0190 248 -96.6665 249 -96.7295 250 -96.5107 251 -97.3661 252 -96.3241 253 -97.2428 254 -97.0190 255 -96.6665 256 -96.7295 257 -96.1787 258 -97.3661 259 -97.2428 260 -96.1787 E-fermi : -3.4427 XC(G=0): -4.1974 alpha+bet : -3.4415 Fermi energy: -3.4426665005 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8607 2.00000 2 -31.8607 2.00000 3 -31.7048 2.00000 4 -31.7048 2.00000 5 -31.5519 2.00000 6 -31.5519 2.00000 7 -31.5256 2.00000 8 -31.5256 2.00000 9 -31.4980 2.00000 10 -31.4980 2.00000 11 -31.4753 2.00000 12 -31.4753 2.00000 13 -31.3933 2.00000 14 -31.3933 2.00000 15 -31.2617 2.00000 16 -31.2617 2.00000 17 -27.1706 2.00000 18 -27.1706 2.00000 19 -27.1400 2.00000 20 -27.1400 2.00000 21 -27.0341 2.00000 22 -27.0341 2.00000 23 -26.9594 2.00000 24 -26.9594 2.00000 25 -26.8947 2.00000 26 -26.8947 2.00000 27 -26.8241 2.00000 28 -26.8241 2.00000 29 -26.4775 2.00000 30 -26.4774 2.00000 31 -26.3760 2.00000 32 -26.3760 2.00000 33 -23.8916 2.00000 34 -23.8916 2.00000 35 -23.7768 2.00000 36 -23.7768 2.00000 37 -23.6465 2.00000 38 -23.6465 2.00000 39 -23.6066 2.00000 40 -23.6061 2.00000 41 -23.5949 2.00000 42 -23.5941 2.00000 43 -23.4946 2.00000 44 -23.4944 2.00000 45 -23.4455 2.00000 46 -23.4446 2.00000 47 -23.4409 2.00000 48 -23.4405 2.00000 49 -23.4073 2.00000 50 -23.4058 2.00000 51 -23.3725 2.00000 52 -23.3724 2.00000 53 -23.3269 2.00000 54 -23.3264 2.00000 55 -23.3054 2.00000 56 -23.3054 2.00000 57 -23.2895 2.00000 58 -23.2889 2.00000 59 -23.2582 2.00000 60 -23.2576 2.00000 61 -23.2015 2.00000 62 -23.2013 2.00000 63 -23.1866 2.00000 64 -23.1862 2.00000 65 -23.1723 2.00000 66 -23.1721 2.00000 67 -23.1556 2.00000 68 -23.1546 2.00000 69 -23.0945 2.00000 70 -23.0941 2.00000 71 -22.9679 2.00000 72 -22.9675 2.00000 73 -22.9567 2.00000 74 -22.9552 2.00000 75 -22.9466 2.00000 76 -22.9455 2.00000 77 -22.9196 2.00000 78 -22.9195 2.00000 79 -22.8977 2.00000 80 -22.8975 2.00000 81 -22.8763 2.00000 82 -22.8762 2.00000 83 -22.8601 2.00000 84 -22.8596 2.00000 85 -22.8373 2.00000 86 -22.8373 2.00000 87 -22.8026 2.00000 88 -22.8024 2.00000 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0.025722 -0.014147 6.00413 10.89853 13.60921 -0.006385 0.007831 0.004065 -0.17817 14.47868 12.45137 0.004751 0.000923 -0.005924 1.05326 8.50895 11.80563 0.000534 -0.003240 -0.000978 6.70270 17.02532 13.83872 0.002168 -0.002331 -0.007066 0.64975 1.11402 21.18309 -0.012011 -0.011286 0.024938 1.18668 8.33533 13.35659 -0.005710 -0.003181 -0.010163 6.30584 16.94333 12.31576 0.004641 0.001335 0.003487 0.97817 2.53500 20.61858 -0.004600 -0.019055 0.002638 2.10541 8.21792 8.96005 0.004002 -0.000191 0.001246 2.59102 7.18444 7.86987 0.002539 0.000769 0.001780 0.58863 24.32930 11.64759 0.005257 0.020954 0.020853 5.77101 14.26087 13.77030 0.003561 0.005426 0.005725 0.25100 24.46593 13.17044 0.007157 -0.004540 -0.007371 6.30360 12.78200 13.74177 0.008991 -0.008164 0.008451 5.09458 19.33037 18.44300 0.001099 0.006642 -0.000974 -0.00632 21.41572 20.00971 0.017394 0.020110 0.016585 4.99734 20.93136 18.51571 0.008879 0.008471 0.002738 0.37449 19.81661 19.86195 0.018338 -0.015567 0.028820 5.90464 19.85304 11.26100 0.023478 0.007395 0.018725 1.84626 5.50218 14.06465 0.000756 -0.008929 -0.001112 6.12277 13.10953 20.45262 -0.004238 0.004088 0.002558 0.67664 14.93103 17.75933 0.011654 0.014326 0.006854 6.62566 21.12992 11.86339 -0.001159 0.003489 -0.006542 1.08923 4.18661 13.62335 0.006047 0.010771 -0.000787 6.54024 14.62482 20.92012 -0.003564 0.001508 0.002707 -0.14885 14.31451 16.54139 0.003053 0.002233 -0.011538 1.61955 20.51565 16.65174 -0.007663 0.007556 -0.003398 6.03762 4.93022 8.80597 -0.012518 0.004717 0.006586 1.57759 18.15213 19.71680 -0.012954 0.006835 0.010560 4.29198 9.38035 17.51414 0.006389 -0.001635 -0.012286 0.86002 21.11051 17.91465 -0.020620 -0.006056 0.009098 7.44563 4.57796 8.26479 0.014152 -0.000991 -0.009921 0.39442 18.01371 20.69302 -0.008365 -0.004560 -0.002188 5.15423 10.33907 18.42474 -0.012740 0.002199 0.012963 6.46119 23.44579 13.39533 0.009559 -0.003989 -0.010041 0.04530 2.45356 11.26735 0.000540 0.001141 -0.002241 -0.46954 11.62081 15.38038 -0.010806 -0.007977 0.000701 4.94957 23.63148 13.60921 -0.006385 0.007831 0.004065 0.87639 1.74573 12.45137 0.004751 0.000923 -0.005924 0.71277 12.61369 15.09112 -0.016686 0.008794 -0.001920 -0.00130 21.24191 11.80563 0.000534 -0.003240 -0.000978 7.75726 4.29236 13.83872 0.002168 -0.002331 -0.007066 -0.40481 13.84697 21.18309 -0.012011 -0.011286 0.024938 6.64405 14.56713 16.74693 0.011470 0.008950 0.005988 0.13212 21.06829 13.35659 -0.005710 -0.003181 -0.010163 7.36040 4.21037 12.31576 0.004641 0.001335 0.003487 -0.07639 15.26796 20.61858 -0.004600 -0.019055 0.002638 6.27343 13.05681 17.00159 0.000692 -0.012134 -0.002043 1.05085 20.95088 8.96005 0.004002 -0.000191 0.001246 5.05095 17.61051 16.89091 0.008997 -0.008526 -0.011796 1.53646 19.91739 7.86987 0.002539 0.000769 0.001780 3.61001 18.11749 17.26896 0.007266 -0.002888 -0.003851 6.82557 1.52792 13.77030 0.003561 0.005426 0.005725 7.35816 0.04905 13.74177 0.008991 -0.008164 0.008451 6.14914 6.59742 18.44300 0.001099 0.006642 -0.000974 1.04824 8.68277 20.00971 0.017394 0.020110 0.016585 6.05190 8.19840 18.51571 0.008879 0.008471 0.002738 1.42905 7.08365 19.86195 0.018338 -0.015567 0.028820 1.73120 2.19807 17.75933 0.011654 0.014326 0.006854 0.90571 1.58156 16.54139 0.003053 0.002233 -0.011538 3.23742 22.11330 17.51414 0.006389 -0.001635 -0.012286 4.09968 23.07203 18.42474 -0.012740 0.002199 0.012963 -1.52410 24.35376 15.38038 -0.010806 -0.007977 0.000701 -0.34179 25.34664 15.09112 -0.016686 0.008794 -0.001920 7.69860 1.83418 16.74693 0.011470 0.008950 0.005988 7.32799 0.32385 17.00159 0.000692 -0.012134 -0.002043 6.10551 4.87755 16.89091 0.008997 -0.008526 -0.011796 4.66457 5.38454 17.26896 0.007266 -0.002888 -0.003851 8.83577 7.93253 9.20099 -0.001939 -0.000518 0.001009 4.73487 9.94306 10.30645 -0.001610 -0.000620 0.004049 5.81770 6.65515 14.11976 0.004594 -0.004477 0.000677 1.88370 19.03299 11.15633 -0.000981 -0.003532 0.003559 5.86442 2.64152 18.81662 -0.001237 0.005893 -0.000229 7.78121 20.66549 9.20099 -0.001939 -0.000518 0.001009 -0.77182 17.42008 16.68368 -0.003835 0.003701 0.002996 3.68031 22.67602 10.30645 -0.001610 -0.000620 0.004049 2.80514 15.69918 15.35873 -0.000282 -0.001919 -0.001380 4.76314 19.38810 14.11976 0.004594 -0.004477 0.000677 2.93826 6.30003 11.15633 -0.000981 -0.003532 0.003559 4.80986 15.37448 18.81662 -0.001237 0.005893 -0.000229 1.91017 12.65556 19.01569 -0.002849 -0.002040 -0.008019 0.28274 4.68712 16.68368 -0.003835 0.003701 0.002996 3.85969 2.96622 15.35873 -0.000282 -0.001919 -0.001380 0.85562 25.38852 19.01569 -0.002849 -0.002040 -0.008019 1.62831 9.72952 10.34162 -0.002275 -0.000562 0.003397 7.71482 10.30254 11.25236 -0.001820 0.001025 0.001040 3.05183 6.03919 15.66080 -0.006707 0.001694 0.000909 4.65706 19.67608 9.63948 0.001401 -0.002317 -0.000586 2.90355 3.59238 18.38693 0.013298 0.001806 0.008466 0.57375 22.46247 10.34162 -0.002275 -0.000562 0.003397 5.96211 16.20542 15.57108 -0.000020 -0.002337 0.003540 6.66026 23.03549 11.25236 -0.001820 0.001025 0.001040 -0.16471 14.94934 14.53728 0.004958 -0.005133 0.001445 1.99727 18.77214 15.66080 -0.006707 0.001694 0.000909 5.71162 6.94313 9.63948 0.001401 -0.002317 -0.000586 1.84899 16.32533 18.38693 0.013298 0.001806 0.008466 4.72460 11.83670 19.86163 -0.001008 -0.007148 0.000082 7.01667 3.47246 15.57108 -0.000020 -0.002337 0.003540 0.88985 2.21638 14.53728 0.004958 -0.005133 0.001445 3.67004 24.56965 19.86163 -0.001008 -0.007148 0.000082 ----------------------------------------------------------------------------------- total drift: 0.015846 -0.003100 0.054849 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4404719733 eV energy without entropy= -1372.4404719733 energy(sigma->0) = -1372.44047197 d Force = 0.6951731E-03[ 0.324E-04, 0.136E-02] d Energy = 0.6661676E-03 0.290E-04 d Force = 0.1986688E+02[ 0.199E+02, 0.199E+02] d Ewald = 0.1986688E+02-0.183E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1574455E-02 (-0.6770432E-01) number of electron 1119.9999977 magnetization augmentation part 70.0704283 magnetization free energy = -0.135173182096E+04 energy without entropy= -0.135173182096E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1503469E-02 (-0.1717765E-02) number of electron 1119.9999977 magnetization augmentation part 70.0690463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 0.9785 free energy = -0.135173332443E+04 energy without entropy= -0.135173332443E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1006547E-03 (-0.4108174E-04) number of electron 1119.9999977 magnetization augmentation part 70.0700786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4010 1.0201 1.7818 free energy = -0.135173322378E+04 energy without entropy= -0.135173322378E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1658115E-04 (-0.3178054E-04) number of electron 1119.9999977 magnetization augmentation part 70.0708479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 2.0819 0.9668 0.9668 free energy = -0.135173320720E+04 energy without entropy= -0.135173320720E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3132402E-05 (-0.5300879E-05) number of electron 1119.9999977 magnetization augmentation part 70.0708479 magnetization free energy = -0.135173320406E+04 energy without entropy= -0.135173320406E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3283 2 -42.6990 3 -43.3283 4 -42.7488 5 -42.8594 6 -42.8474 7 -42.6822 8 -42.6990 9 -42.5666 10 -42.7488 11 -42.8594 12 -42.8963 13 -42.8474 14 -42.6822 15 -42.5666 16 -42.8963 17 -98.0394 18 -98.7344 19 -98.6956 20 -98.1328 21 -98.0394 22 -98.4916 23 -98.7535 24 -98.7344 25 -98.6956 26 -98.1328 27 -98.6035 28 -98.4916 29 -98.7535 30 -98.4717 31 -98.6035 32 -98.4717 33 -77.6478 34 -77.8577 35 -77.8640 36 -77.1835 37 -78.8220 38 -77.6478 39 -78.0652 40 -78.4283 41 -78.2464 42 -78.4307 43 -77.6686 44 -78.2420 45 -78.3382 46 -77.4528 47 -78.3346 48 -78.0029 49 -77.9582 50 -77.8577 51 -78.2325 52 -78.3264 53 -77.8640 54 -78.1438 55 -78.5106 56 -78.2729 57 -78.2866 58 -77.8088 59 -77.1835 60 -77.8060 61 -78.0706 62 -78.5233 63 -78.5702 64 -78.8335 65 -78.6359 66 -78.8182 67 -78.4235 68 -78.1723 69 -78.8220 70 -78.7437 71 -79.1536 72 -78.5474 73 -78.6656 74 -78.8716 75 -78.1827 76 -78.0652 77 -78.4283 78 -78.0667 79 -78.2464 80 -78.4307 81 -77.6686 82 -78.2411 83 -78.2420 84 -78.3382 85 -77.4528 86 -78.1153 87 -78.3346 88 -78.0029 89 -77.9582 90 -78.1116 91 -78.2325 92 -78.3264 93 -78.0838 94 -78.1438 95 -78.5106 96 -78.1768 97 -78.2729 98 -78.2866 99 -77.8088 100 -78.1079 101 -77.8060 102 -78.0706 103 -77.8170 104 -78.5233 105 -78.8216 106 -78.1410 107 -78.8788 108 -78.5702 109 -78.8335 110 -78.6359 111 -78.7260 112 -78.8182 113 -78.4235 114 -78.1723 115 -78.8035 116 -78.7437 117 -79.1536 118 -79.2201 119 -78.5474 120 -78.6656 121 -78.8716 122 -78.6588 123 -78.1827 124 -78.5822 125 -78.0667 126 -78.2411 127 -78.1153 128 -78.1116 129 -78.0838 130 -78.1768 131 -78.1079 132 -77.8170 133 -78.8216 134 -78.1410 135 -78.8788 136 -78.7260 137 -78.8035 138 -79.2201 139 -78.6588 140 -78.5822 141 -42.5804 142 -42.1125 143 -41.8437 144 -42.1815 145 -41.8369 146 -42.1145 147 -41.4587 148 -41.5843 149 -42.3473 150 -42.4263 151 -41.9414 152 -41.8630 153 -41.7866 154 -42.2086 155 -41.7758 156 -41.2735 157 -42.5804 158 -42.0187 159 -42.3715 160 -42.1125 161 -42.0351 162 -42.4038 163 -41.5653 164 -42.1173 165 -42.8422 166 -42.1140 167 -42.0730 168 -41.7968 169 -41.6511 170 -42.3077 171 -41.8437 172 -42.6170 173 -42.1815 174 -42.2479 175 -41.3460 176 -43.0337 177 -41.5868 178 -40.9083 179 -41.8369 180 -42.1145 181 -41.4587 182 -41.8139 183 -41.5843 184 -42.3473 185 -42.4263 186 -42.3055 187 -41.9414 188 -41.8630 189 -41.7866 190 -42.1674 191 -42.2086 192 -41.7758 193 -41.2735 194 -41.7019 195 -42.0187 196 -42.3715 197 -42.6970 198 -42.0351 199 -42.4038 200 -42.8371 201 -41.5653 202 -42.1173 203 -42.8422 204 -42.2090 205 -42.1140 206 -42.0730 207 -41.7968 208 -41.9206 209 -41.6511 210 -42.1994 211 -42.3077 212 -42.1865 213 -42.6170 214 -42.2479 215 -41.3460 216 -43.0337 217 -41.5868 218 -40.9083 219 -41.8139 220 -42.3055 221 -42.1674 222 -41.7019 223 -42.6970 224 -42.8371 225 -42.2090 226 -41.9206 227 -42.1994 228 -42.1865 229 -39.1550 230 -38.5404 231 -38.7473 232 -38.6748 233 -38.8258 234 -39.1550 235 -38.9851 236 -38.5404 237 -38.7649 238 -38.7473 239 -38.6748 240 -38.8258 241 -38.8000 242 -38.9851 243 -38.7649 244 -38.8000 245 -96.5103 246 -96.3260 247 -97.0204 248 -96.6662 249 -96.7304 250 -96.5103 251 -97.3675 252 -96.3260 253 -97.2453 254 -97.0204 255 -96.6662 256 -96.7304 257 -96.1792 258 -97.3675 259 -97.2453 260 -96.1792 E-fermi : -3.4427 XC(G=0): -4.2004 alpha+bet : -3.4415 Fermi energy: -3.4427278459 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8615 2.00000 2 -31.8615 2.00000 3 -31.7066 2.00000 4 -31.7066 2.00000 5 -31.5537 2.00000 6 -31.5537 2.00000 7 -31.5267 2.00000 8 -31.5267 2.00000 9 -31.4993 2.00000 10 -31.4993 2.00000 11 -31.4746 2.00000 12 -31.4746 2.00000 13 -31.3938 2.00000 14 -31.3938 2.00000 15 -31.2611 2.00000 16 -31.2611 2.00000 17 -27.1717 2.00000 18 -27.1717 2.00000 19 -27.1402 2.00000 20 -27.1402 2.00000 21 -27.0377 2.00000 22 -27.0377 2.00000 23 -26.9602 2.00000 24 -26.9602 2.00000 25 -26.8970 2.00000 26 -26.8970 2.00000 27 -26.8268 2.00000 28 -26.8267 2.00000 29 -26.4811 2.00000 30 -26.4811 2.00000 31 -26.3772 2.00000 32 -26.3772 2.00000 33 -23.8903 2.00000 34 -23.8903 2.00000 35 -23.7792 2.00000 36 -23.7792 2.00000 37 -23.6479 2.00000 38 -23.6479 2.00000 39 -23.6012 2.00000 40 -23.6008 2.00000 41 -23.5904 2.00000 42 -23.5896 2.00000 43 -23.4952 2.00000 44 -23.4950 2.00000 45 -23.4459 2.00000 46 -23.4459 2.00000 47 -23.4415 2.00000 48 -23.4408 2.00000 49 -23.4069 2.00000 50 -23.4053 2.00000 51 -23.3738 2.00000 52 -23.3737 2.00000 53 -23.3275 2.00000 54 -23.3270 2.00000 55 -23.3058 2.00000 56 -23.3058 2.00000 57 -23.2905 2.00000 58 -23.2899 2.00000 59 -23.2582 2.00000 60 -23.2575 2.00000 61 -23.2032 2.00000 62 -23.2030 2.00000 63 -23.1883 2.00000 64 -23.1879 2.00000 65 -23.1733 2.00000 66 -23.1731 2.00000 67 -23.1561 2.00000 68 -23.1551 2.00000 69 -23.0961 2.00000 70 -23.0957 2.00000 71 -22.9671 2.00000 72 -22.9668 2.00000 73 -22.9599 2.00000 74 -22.9584 2.00000 75 -22.9516 2.00000 76 -22.9503 2.00000 77 -22.9186 2.00000 78 -22.9185 2.00000 79 -22.8986 2.00000 80 -22.8983 2.00000 81 -22.8786 2.00000 82 -22.8786 2.00000 83 -22.8588 2.00000 84 -22.8583 2.00000 85 -22.8373 2.00000 86 -22.8373 2.00000 87 -22.8020 2.00000 88 -22.8019 2.00000 89 -22.7843 2.00000 90 -22.7842 2.00000 91 -22.7492 2.00000 92 -22.7486 2.00000 93 -22.7332 2.00000 94 -22.7330 2.00000 95 -22.7270 2.00000 96 -22.7268 2.00000 97 -22.7147 2.00000 98 -22.7145 2.00000 99 -22.6984 2.00000 100 -22.6979 2.00000 101 -22.6866 2.00000 102 -22.6866 2.00000 103 -22.6424 2.00000 104 -22.6424 2.00000 105 -22.6244 2.00000 106 -22.6230 2.00000 107 -22.6121 2.00000 108 -22.6117 2.00000 109 -22.5920 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-0.022474 0.010630 0.011059 2.63209 5.41987 19.71622 -0.008595 0.002016 0.004784 1.91405 8.37699 17.91377 -0.017376 -0.003210 0.003588 6.39126 17.31153 8.26449 0.015871 -0.006594 -0.009839 1.44995 5.28094 20.69383 -0.001850 0.001828 -0.006709 8.59987 0.58856 10.65760 -0.005417 0.012539 -0.006104 7.51401 10.71184 13.39464 0.010445 -0.002302 -0.003514 -1.00840 15.18807 11.26734 0.000043 -0.001255 -0.004006 7.04853 0.26996 10.59593 0.009932 0.015616 -0.008375 6.00333 10.89876 13.61002 -0.008227 0.007737 0.007479 -0.17733 14.48000 12.45117 0.003652 -0.001836 -0.002117 1.05301 8.50871 11.80565 0.001262 -0.004381 0.000400 6.70219 17.02496 13.83869 0.004093 -0.001260 -0.005687 0.64989 1.11305 21.18371 -0.000054 0.008350 0.003377 1.18718 8.33520 13.35654 -0.004565 -0.001593 -0.008523 6.30580 16.94274 12.31589 0.007384 0.003892 0.002624 0.97821 2.53511 20.61843 -0.007980 -0.015278 0.010399 2.10563 8.21827 8.96008 0.004188 -0.000316 0.001795 2.59176 7.18462 7.87033 0.003520 0.000458 0.000431 0.58886 24.33022 11.64665 0.003617 0.015007 0.015710 5.77096 14.26042 13.77087 0.004108 0.000928 0.002722 0.25146 24.46524 13.16979 0.008998 -0.002459 -0.013004 6.30398 12.78172 13.74205 0.008992 -0.008256 0.008192 5.09425 19.33022 18.44305 0.006079 0.012884 0.003404 -0.00481 21.41730 20.00880 0.006366 -0.008216 -0.005991 4.99682 20.93098 18.51859 0.008600 0.011984 -0.000352 0.37485 19.81685 19.86304 0.003979 0.000156 0.014048 5.90486 19.85216 11.26094 0.014396 0.006593 0.009254 1.84655 5.50137 14.06490 -0.001734 -0.012911 -0.002375 6.12181 13.10978 20.45282 -0.000357 0.003715 0.000822 0.67746 14.93135 17.75969 0.005925 0.007044 0.008416 6.62566 21.12938 11.86356 -0.004231 -0.000310 -0.008416 1.08876 4.18567 13.62286 0.008202 0.014553 0.002406 6.53929 14.62483 20.92016 -0.000076 0.002971 0.002156 -0.14774 14.31456 16.54190 0.002568 -0.001309 -0.003905 1.61947 20.51569 16.65087 -0.006867 0.008259 -0.005166 6.03854 4.93047 8.80555 -0.022474 0.010630 0.011059 1.57753 18.15283 19.71622 -0.008595 0.002016 0.004784 4.29156 9.38040 17.51485 0.011627 -0.003169 -0.014511 0.85949 21.10995 17.91377 -0.017376 -0.003210 0.003588 7.44582 4.57857 8.26449 0.015871 -0.006594 -0.009839 0.39539 18.01389 20.69383 -0.001850 0.001828 -0.006709 5.15345 10.33963 18.42468 -0.008368 -0.004739 0.009335 6.45945 23.44479 13.39464 0.010445 -0.002302 -0.003514 0.04616 2.45511 11.26734 0.000043 -0.001255 -0.004006 -0.47116 11.61938 15.37887 -0.007724 -0.008812 -0.001106 4.94877 23.63171 13.61002 -0.008227 0.007737 0.007479 0.87723 1.74705 12.45117 0.003652 -0.001836 -0.002117 0.70915 12.61421 15.08949 -0.014142 0.012127 -0.002076 -0.00155 21.24166 11.80565 0.001262 -0.004381 0.000400 7.75675 4.29200 13.83869 0.004093 -0.001260 -0.005687 -0.40467 13.84601 21.18371 -0.000054 0.008350 0.003377 6.64464 14.56681 16.74616 0.010610 0.019060 -0.001475 0.13262 21.06815 13.35654 -0.004565 -0.001593 -0.008523 7.36036 4.20979 12.31589 0.007384 0.003892 0.002624 -0.07635 15.26807 20.61843 -0.007980 -0.015278 0.010399 6.27412 13.05661 17.00062 0.005158 -0.005641 0.002323 1.05107 20.95122 8.96008 0.004188 -0.000316 0.001795 5.05027 17.61033 16.89017 0.009540 -0.005135 -0.005239 1.53720 19.91758 7.87033 0.003520 0.000458 0.000431 3.61026 18.11839 17.26795 -0.004194 -0.000222 -0.004804 6.82551 1.52746 13.77087 0.004108 0.000928 0.002722 7.35853 0.04877 13.74205 0.008992 -0.008256 0.008192 6.14881 6.59727 18.44305 0.006079 0.012884 0.003404 1.04975 8.68435 20.00880 0.006366 -0.008216 -0.005991 6.05138 8.19803 18.51859 0.008600 0.011984 -0.000352 1.42940 7.08389 19.86304 0.003979 0.000156 0.014048 1.73202 2.19840 17.75969 0.005925 0.007044 0.008416 0.90682 1.58161 16.54190 0.002568 -0.001309 -0.003905 3.23700 22.11336 17.51485 0.011627 -0.003169 -0.014511 4.09889 23.07258 18.42468 -0.008368 -0.004739 0.009335 -1.52572 24.35233 15.37887 -0.007724 -0.008812 -0.001106 -0.34541 25.34717 15.08949 -0.014142 0.012127 -0.002076 7.69920 1.83386 16.74616 0.010610 0.019060 -0.001475 7.32868 0.32365 17.00062 0.005158 -0.005641 0.002323 6.10483 4.87738 16.89017 0.009540 -0.005135 -0.005239 4.66482 5.38544 17.26795 -0.004194 -0.000222 -0.004804 8.83611 7.93281 9.20071 -0.002810 -0.000466 0.001234 4.73510 9.94313 10.30718 -0.003449 0.000110 0.001411 5.81788 6.65486 14.11895 0.004206 -0.002974 0.001470 1.88385 19.03265 11.15659 -0.000957 -0.002885 0.002962 5.86505 2.64163 18.81637 -0.000988 0.006215 -0.001341 7.78155 20.66576 9.20071 -0.002810 -0.000466 0.001234 -0.77124 17.42037 16.68364 -0.005159 0.003841 0.002688 3.68054 22.67609 10.30718 -0.003449 0.000110 0.001411 2.80512 15.69922 15.35875 -0.000279 -0.002071 -0.001178 4.76332 19.38781 14.11895 0.004206 -0.002974 0.001470 2.93841 6.29970 11.15659 -0.000957 -0.002885 0.002962 4.81049 15.37459 18.81637 -0.000988 0.006215 -0.001341 1.91036 12.65513 19.01631 -0.003111 -0.002009 -0.008225 0.28331 4.68742 16.68364 -0.005159 0.003841 0.002688 3.85968 2.96626 15.35875 -0.000279 -0.002071 -0.001178 0.85580 25.38808 19.01631 -0.003111 -0.002009 -0.008225 1.62846 9.72933 10.34165 -0.002821 -0.000719 0.003352 7.71466 10.30198 11.25278 -0.001412 0.001718 0.002224 3.05258 6.03932 15.65998 -0.008661 0.001326 0.001847 4.65694 19.67590 9.63978 0.001937 -0.003107 -0.001156 2.90394 3.59319 18.38670 0.012862 0.001776 0.007799 0.57390 22.46229 10.34165 -0.002821 -0.000719 0.003352 5.96212 16.20501 15.57077 -0.001928 -0.002989 0.003276 6.66011 23.03494 11.25278 -0.001412 0.001718 0.002224 -0.16469 14.94861 14.53757 0.005742 -0.005443 0.001390 1.99802 18.77227 15.65998 -0.008661 0.001326 0.001847 5.71150 6.94294 9.63978 0.001937 -0.003107 -0.001156 1.84938 16.32614 18.38670 0.012862 0.001776 0.007799 4.72409 11.83549 19.86320 -0.001093 -0.006462 -0.001737 7.01668 3.47205 15.57077 -0.001928 -0.002989 0.003276 0.88987 2.21566 14.53757 0.005742 -0.005443 0.001390 3.66953 24.56844 19.86320 -0.001093 -0.006462 -0.001737 ----------------------------------------------------------------------------------- total drift: 0.007339 -0.009618 0.053045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4418568034 eV energy without entropy= -1372.4418568034 energy(sigma->0) = -1372.44185680 d Force = 0.1414576E-02[ 0.708E-03, 0.212E-02] d Energy = 0.1384830E-02 0.297E-04 d Force = 0.1258740E+02[ 0.126E+02, 0.126E+02] d Ewald = 0.1258740E+02 0.466E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001385 1 .order -0.001415 -0.002121 -0.000708 (g-gl).g = 0.622E-02 g.g = 0.669E-02 gl.gl = 0.635E-02 g(Force) = 0.669E-02 g(Stress)= 0.000E+00 ortho = 0.869E-04 gamma = 0.98011 trial = 0.31328 opt step = 0.47010 (harmonic = 0.47010) maximal distance =0.00432439 next E = -1372.442064 (d E = -0.00159) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.5996628E-03 (-0.1696213E-01) number of electron 1119.9999976 magnetization augmentation part 70.0708503 magnetization free energy = -0.135173380686E+04 energy without entropy= -0.135173380686E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.3796106E-03 (-0.4332261E-03) number of electron 1119.9999976 magnetization augmentation part 70.0701089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 0.9891 free energy = -0.135173418647E+04 energy without entropy= -0.135173418647E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2508919E-04 (-0.1005622E-04) number of electron 1119.9999976 magnetization augmentation part 70.0706603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4238 1.0087 1.8389 free energy = -0.135173416138E+04 energy without entropy= -0.135173416138E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3231718E-05 (-0.8152064E-05) number of electron 1119.9999976 magnetization augmentation part 70.0706603 magnetization free energy = -0.135173415815E+04 energy without entropy= -0.135173415815E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3312 2 -42.7006 3 -43.3312 4 -42.7501 5 -42.8608 6 -42.8469 7 -42.6834 8 -42.7006 9 -42.5673 10 -42.7501 11 -42.8608 12 -42.8956 13 -42.8469 14 -42.6834 15 -42.5673 16 -42.8956 17 -98.0386 18 -98.7344 19 -98.6950 20 -98.1314 21 -98.0386 22 -98.4910 23 -98.7553 24 -98.7344 25 -98.6950 26 -98.1314 27 -98.6031 28 -98.4910 29 -98.7553 30 -98.4719 31 -98.6031 32 -98.4719 33 -77.6503 34 -77.8564 35 -77.8683 36 -77.1767 37 -78.8228 38 -77.6503 39 -78.0638 40 -78.4287 41 -78.2468 42 -78.4302 43 -77.6669 44 -78.2394 45 -78.3377 46 -77.4525 47 -78.3371 48 -78.0017 49 -77.9566 50 -77.8564 51 -78.2345 52 -78.3296 53 -77.8683 54 -78.1425 55 -78.5130 56 -78.2725 57 -78.2884 58 -77.8097 59 -77.1767 60 -77.8059 61 -78.0712 62 -78.5237 63 -78.5705 64 -78.8346 65 -78.6372 66 -78.8190 67 -78.4241 68 -78.1738 69 -78.8228 70 -78.7443 71 -79.1551 72 -78.5480 73 -78.6662 74 -78.8710 75 -78.1824 76 -78.0638 77 -78.4287 78 -78.0678 79 -78.2468 80 -78.4302 81 -77.6669 82 -78.2409 83 -78.2394 84 -78.3377 85 -77.4525 86 -78.1175 87 -78.3371 88 -78.0017 89 -77.9566 90 -78.1094 91 -78.2345 92 -78.3296 93 -78.0840 94 -78.1425 95 -78.5130 96 -78.1778 97 -78.2725 98 -78.2884 99 -77.8097 100 -78.1071 101 -77.8059 102 -78.0712 103 -77.8166 104 -78.5237 105 -78.8229 106 -78.1405 107 -78.8775 108 -78.5705 109 -78.8346 110 -78.6372 111 -78.7260 112 -78.8190 113 -78.4241 114 -78.1738 115 -78.8030 116 -78.7443 117 -79.1551 118 -79.2198 119 -78.5480 120 -78.6662 121 -78.8710 122 -78.6597 123 -78.1824 124 -78.5830 125 -78.0678 126 -78.2409 127 -78.1175 128 -78.1094 129 -78.0840 130 -78.1778 131 -78.1071 132 -77.8166 133 -78.8229 134 -78.1405 135 -78.8775 136 -78.7260 137 -78.8030 138 -79.2198 139 -78.6597 140 -78.5830 141 -42.5829 142 -42.1155 143 -41.8452 144 -42.1809 145 -41.8392 146 -42.1149 147 -41.4592 148 -41.5842 149 -42.3484 150 -42.4271 151 -41.9423 152 -41.8647 153 -41.7888 154 -42.2084 155 -41.7756 156 -41.2730 157 -42.5829 158 -42.0173 159 -42.3718 160 -42.1155 161 -42.0363 162 -42.4057 163 -41.5653 164 -42.1177 165 -42.8384 166 -42.1145 167 -42.0735 168 -41.7966 169 -41.6504 170 -42.3075 171 -41.8452 172 -42.6173 173 -42.1809 174 -42.2493 175 -41.3445 176 -43.0277 177 -41.5872 178 -40.9026 179 -41.8392 180 -42.1149 181 -41.4592 182 -41.8124 183 -41.5842 184 -42.3484 185 -42.4271 186 -42.3046 187 -41.9423 188 -41.8647 189 -41.7888 190 -42.1667 191 -42.2084 192 -41.7756 193 -41.2730 194 -41.7000 195 -42.0173 196 -42.3718 197 -42.6964 198 -42.0363 199 -42.4057 200 -42.8366 201 -41.5653 202 -42.1177 203 -42.8384 204 -42.2116 205 -42.1145 206 -42.0735 207 -41.7966 208 -41.9205 209 -41.6504 210 -42.1992 211 -42.3075 212 -42.1883 213 -42.6173 214 -42.2493 215 -41.3445 216 -43.0277 217 -41.5872 218 -40.9026 219 -41.8124 220 -42.3046 221 -42.1667 222 -41.7000 223 -42.6964 224 -42.8366 225 -42.2116 226 -41.9205 227 -42.1992 228 -42.1883 229 -39.1554 230 -38.5395 231 -38.7468 232 -38.6751 233 -38.8270 234 -39.1554 235 -38.9863 236 -38.5395 237 -38.7658 238 -38.7468 239 -38.6751 240 -38.8270 241 -38.8007 242 -38.9863 243 -38.7658 244 -38.8007 245 -96.5100 246 -96.3268 247 -97.0212 248 -96.6660 249 -96.7310 250 -96.5100 251 -97.3684 252 -96.3268 253 -97.2466 254 -97.0212 255 -96.6660 256 -96.7310 257 -96.1796 258 -97.3684 259 -97.2466 260 -96.1796 E-fermi : -3.4417 XC(G=0): -4.1990 alpha+bet : -3.4415 Fermi energy: -3.4417457911 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8619 2.00000 2 -31.8619 2.00000 3 -31.7077 2.00000 4 -31.7077 2.00000 5 -31.5548 2.00000 6 -31.5548 2.00000 7 -31.5273 2.00000 8 -31.5273 2.00000 9 -31.5002 2.00000 10 -31.5002 2.00000 11 -31.4742 2.00000 12 -31.4742 2.00000 13 -31.3940 2.00000 14 -31.3940 2.00000 15 -31.2603 2.00000 16 -31.2603 2.00000 17 -27.1726 2.00000 18 -27.1726 2.00000 19 -27.1403 2.00000 20 -27.1403 2.00000 21 -27.0397 2.00000 22 -27.0397 2.00000 23 -26.9607 2.00000 24 -26.9607 2.00000 25 -26.8982 2.00000 26 -26.8982 2.00000 27 -26.8281 2.00000 28 -26.8281 2.00000 29 -26.4832 2.00000 30 -26.4832 2.00000 31 -26.3778 2.00000 32 -26.3778 2.00000 33 -23.8898 2.00000 34 -23.8898 2.00000 35 -23.7807 2.00000 36 -23.7807 2.00000 37 -23.6488 2.00000 38 -23.6488 2.00000 39 -23.5988 2.00000 40 -23.5983 2.00000 41 -23.5885 2.00000 42 -23.5876 2.00000 43 -23.4958 2.00000 44 -23.4956 2.00000 45 -23.4480 2.00000 46 -23.4479 2.00000 47 -23.4403 2.00000 48 -23.4394 2.00000 49 -23.4069 2.00000 50 -23.4052 2.00000 51 -23.3748 2.00000 52 -23.3747 2.00000 53 -23.3279 2.00000 54 -23.3274 2.00000 55 -23.3062 2.00000 56 -23.3061 2.00000 57 -23.2911 2.00000 58 -23.2906 2.00000 59 -23.2582 2.00000 60 -23.2576 2.00000 61 -23.2040 2.00000 62 -23.2039 2.00000 63 -23.1892 2.00000 64 -23.1888 2.00000 65 -23.1741 2.00000 66 -23.1739 2.00000 67 -23.1564 2.00000 68 -23.1555 2.00000 69 -23.0968 2.00000 70 -23.0964 2.00000 71 -22.9672 2.00000 72 -22.9671 2.00000 73 -22.9616 2.00000 74 -22.9604 2.00000 75 -22.9539 2.00000 76 -22.9527 2.00000 77 -22.9178 2.00000 78 -22.9177 2.00000 79 -22.8993 2.00000 80 -22.8991 2.00000 81 -22.8800 2.00000 82 -22.8799 2.00000 83 -22.8579 2.00000 84 -22.8574 2.00000 85 -22.8372 2.00000 86 -22.8372 2.00000 87 -22.8016 2.00000 88 -22.8014 2.00000 89 -22.7837 2.00000 90 -22.7837 2.00000 91 -22.7488 2.00000 92 -22.7482 2.00000 93 -22.7344 2.00000 94 -22.7343 2.00000 95 -22.7283 2.00000 96 -22.7281 2.00000 97 -22.7145 2.00000 98 -22.7142 2.00000 99 -22.6996 2.00000 100 -22.6991 2.00000 101 -22.6871 2.00000 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13.62261 0.009304 0.016286 0.004021 7.59337 1.89188 20.92017 0.001616 0.003603 0.002054 2.67399 7.78275 16.65043 -0.006435 0.008459 -0.006018 4.98444 17.66355 8.80533 -0.027521 0.013538 0.013352 2.63205 5.42023 19.71593 -0.006472 -0.000421 0.001941 1.91379 8.37671 17.91333 -0.015681 -0.001833 0.000902 6.39136 17.31184 8.26434 0.016803 -0.009448 -0.009807 1.45044 5.28103 20.69424 0.001421 0.005129 -0.008930 8.60002 0.58925 10.65788 0.000983 0.011349 -0.003171 7.51313 10.71134 13.39430 0.010682 -0.001449 -0.000186 -1.00796 15.18884 11.26733 -0.000320 -0.002459 -0.004828 7.04911 0.27027 10.59579 0.003798 0.010466 -0.005456 6.00293 10.89887 13.61043 -0.009168 0.007731 0.009223 -0.17690 14.48066 12.45107 0.003086 -0.003284 -0.000043 1.05288 8.50859 11.80565 0.001558 -0.004909 0.001120 6.70193 17.02478 13.83867 0.005026 -0.000691 -0.004990 0.64996 1.11257 21.18402 0.006059 0.018456 -0.007713 1.18743 8.33513 13.35651 -0.003963 -0.000814 -0.007625 6.30578 16.94245 12.31596 0.008648 0.005087 0.002236 0.97823 2.53517 20.61836 -0.009688 -0.013482 0.014269 2.10574 8.21844 8.96010 0.004252 -0.000466 0.002086 2.59213 7.18471 7.87055 0.003903 0.000324 -0.000178 0.58897 24.33068 11.64617 0.002769 0.011895 0.013086 5.77093 14.26019 13.77116 0.004283 -0.001370 0.001363 0.25169 24.46490 13.16946 0.009938 -0.001460 -0.015743 6.30416 12.78158 13.74220 0.009017 -0.008544 0.008213 5.09409 19.33015 18.44307 0.008596 0.016244 0.005636 -0.00405 21.41809 20.00834 0.000701 -0.022707 -0.017521 4.99657 20.93079 18.52004 0.008767 0.013395 -0.001991 0.37502 19.81696 19.86359 -0.003312 0.008063 0.006673 5.90496 19.85172 11.26091 0.009806 0.006221 0.004509 1.84670 5.50097 14.06502 -0.002925 -0.014835 -0.003096 6.12134 13.10990 20.45292 0.001567 0.003339 0.000003 0.67787 14.93151 17.75987 0.003006 0.003396 0.009234 6.62566 21.12910 11.86365 -0.005693 -0.002246 -0.009249 1.08852 4.18520 13.62261 0.009304 0.016286 0.004021 6.53881 14.62484 20.92017 0.001616 0.003603 0.002054 -0.14719 14.31458 16.54215 0.002318 -0.003099 -0.000031 1.61943 20.51571 16.65043 -0.006435 0.008459 -0.006018 6.03900 4.93060 8.80533 -0.027521 0.013538 0.013352 1.57750 18.15318 19.71593 -0.006472 -0.000421 0.001941 4.29135 9.38043 17.51520 0.014159 -0.003936 -0.015631 0.85923 21.10966 17.91333 -0.015681 -0.001833 0.000902 7.44592 4.57888 8.26434 0.016803 -0.009448 -0.009807 0.39588 18.01398 20.69424 0.001421 0.005129 -0.008930 5.15306 10.33990 18.42465 -0.006074 -0.008283 0.007341 6.45858 23.44429 13.39430 0.010682 -0.001449 -0.000186 0.04659 2.45589 11.26733 -0.000320 -0.002459 -0.004828 -0.47197 11.61866 15.37812 -0.006106 -0.009209 -0.001833 4.94837 23.63183 13.61043 -0.009168 0.007731 0.009223 0.87765 1.74771 12.45107 0.003086 -0.003284 -0.000043 0.70733 12.61447 15.08868 -0.013122 0.013732 -0.002116 -0.00167 21.24154 11.80565 0.001558 -0.004909 0.001120 7.75649 4.29182 13.83867 0.005026 -0.000691 -0.004990 -0.40460 13.84553 21.18402 0.006059 0.018456 -0.007713 6.64493 14.56665 16.74577 0.010006 0.024150 -0.005025 0.13287 21.06809 13.35651 -0.003963 -0.000814 -0.007625 7.36034 4.20949 12.31596 0.008648 0.005087 0.002236 -0.07633 15.26812 20.61836 -0.009688 -0.013482 0.014269 6.27447 13.05651 17.00014 0.007288 -0.002487 0.004566 1.05118 20.95139 8.96010 0.004252 -0.000466 0.002086 5.04993 17.61025 16.88980 0.009785 -0.003481 -0.001887 1.53757 19.91767 7.87055 0.003903 0.000324 -0.000178 3.61039 18.11884 17.26744 -0.010074 0.001093 -0.005325 6.82549 1.52723 13.77116 0.004283 -0.001370 0.001363 7.35872 0.04863 13.74220 0.009017 -0.008544 0.008213 6.14864 6.59719 18.44307 0.008596 0.016244 0.005636 1.05051 8.68513 20.00834 0.000701 -0.022707 -0.017521 6.05113 8.19784 18.52004 0.008767 0.013395 -0.001991 1.42958 7.08401 19.86359 -0.003312 0.008063 0.006673 1.73243 2.19856 17.75987 0.003006 0.003396 0.009234 0.90737 1.58163 16.54215 0.002318 -0.003099 -0.000031 3.23679 22.11339 17.51520 0.014159 -0.003936 -0.015631 4.09850 23.07286 18.42465 -0.006074 -0.008283 0.007341 -1.52653 24.35161 15.37812 -0.006106 -0.009209 -0.001833 -0.34722 25.34743 15.08868 -0.013122 0.013732 -0.002116 7.69949 1.83370 16.74577 0.010006 0.024150 -0.005025 7.32903 0.32355 17.00014 0.007288 -0.002487 0.004566 6.10449 4.87729 16.88980 0.009785 -0.003481 -0.001887 4.66494 5.38589 17.26744 -0.010074 0.001093 -0.005325 8.83628 7.93294 9.20057 -0.003562 -0.000036 0.001389 4.73522 9.94317 10.30755 -0.003874 0.000605 0.000613 5.81797 6.65472 14.11855 0.003519 -0.001955 0.002116 1.88393 19.03249 11.15672 -0.000725 -0.002465 0.002554 5.86536 2.64169 18.81624 -0.001148 0.006693 -0.002112 7.78172 20.66590 9.20057 -0.003562 -0.000036 0.001389 -0.77096 17.42052 16.68362 -0.005677 0.003920 0.002653 3.68066 22.67612 10.30755 -0.003874 0.000605 0.000613 2.80512 15.69924 15.35877 -0.000297 -0.002174 -0.001023 4.76341 19.38767 14.11855 0.003519 -0.001955 0.002116 2.93849 6.29953 11.15672 -0.000725 -0.002465 0.002554 4.81081 15.37464 18.81624 -0.001148 0.006693 -0.002112 1.91045 12.65491 19.01662 -0.003529 -0.001651 -0.008864 0.28360 4.68757 16.68362 -0.005677 0.003920 0.002653 3.85968 2.96628 15.35877 -0.000297 -0.002174 -0.001023 0.85589 25.38786 19.01662 -0.003529 -0.001651 -0.008864 1.62854 9.72924 10.34167 -0.002943 -0.000724 0.003889 7.71459 10.30170 11.25299 -0.001021 0.002322 0.003286 3.05296 6.03939 15.65957 -0.009890 0.001109 0.002731 4.65689 19.67580 9.63992 0.002100 -0.003823 -0.001364 2.90413 3.59359 18.38658 0.012435 0.000820 0.007752 0.57398 22.46220 10.34167 -0.002943 -0.000724 0.003889 5.96212 16.20480 15.57062 -0.002832 -0.002562 0.003405 6.66003 23.03466 11.25299 -0.001021 0.002322 0.003286 -0.16468 14.94825 14.53772 0.005675 -0.004950 0.001162 1.99840 18.77234 15.65957 -0.009890 0.001109 0.002731 5.71144 6.94285 9.63992 0.002100 -0.003823 -0.001364 1.84958 16.32655 18.38658 0.012435 0.000820 0.007752 4.72383 11.83488 19.86399 -0.001284 -0.005190 -0.003554 7.01668 3.47185 15.57062 -0.002832 -0.002562 0.003405 0.88988 2.21530 14.53772 0.005675 -0.004950 0.001162 3.66927 24.56783 19.86399 -0.001284 -0.005190 -0.003554 ----------------------------------------------------------------------------------- total drift: 0.010881 -0.005489 0.040360 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4420211902 eV energy without entropy= -1372.4420211902 energy(sigma->0) = -1372.44202119 d Force = 0.1223871E-03[-0.110E-03, 0.354E-03] d Energy = 0.1643868E-03-0.420E-04 d Force = 0.6304652E+01[ 0.631E+01, 0.630E+01] d Ewald = 0.6304654E+01-0.131E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2158960E-03 (-0.9281561E-03) number of electron 1119.9999977 magnetization augmentation part 70.0708283 magnetization free energy = -0.135173394549E+04 energy without entropy= -0.135173394549E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2090062E-04 (-0.2227833E-04) number of electron 1119.9999977 magnetization augmentation part 70.0708942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9122 0.9122 free energy = -0.135173396639E+04 energy without entropy= -0.135173396639E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4165486E-06 (-0.2066400E-06) number of electron 1119.9999977 magnetization augmentation part 70.0708942 magnetization free energy = -0.135173396597E+04 energy without entropy= -0.135173396597E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3314 2 -42.7006 3 -43.3314 4 -42.7500 5 -42.8608 6 -42.8467 7 -42.6835 8 -42.7006 9 -42.5673 10 -42.7500 11 -42.8608 12 -42.8956 13 -42.8467 14 -42.6835 15 -42.5673 16 -42.8956 17 -98.0390 18 -98.7343 19 -98.6956 20 -98.1320 21 -98.0390 22 -98.4913 23 -98.7553 24 -98.7343 25 -98.6956 26 -98.1320 27 -98.6032 28 -98.4913 29 -98.7553 30 -98.4723 31 -98.6032 32 -98.4723 33 -77.6505 34 -77.8571 35 -77.8661 36 -77.1787 37 -78.8230 38 -77.6505 39 -78.0638 40 -78.4287 41 -78.2459 42 -78.4297 43 -77.6679 44 -78.2409 45 -78.3383 46 -77.4520 47 -78.3365 48 -78.0027 49 -77.9568 50 -77.8571 51 -78.2337 52 -78.3292 53 -77.8661 54 -78.1435 55 -78.5137 56 -78.2722 57 -78.2884 58 -77.8093 59 -77.1787 60 -77.8057 61 -78.0713 62 -78.5238 63 -78.5707 64 -78.8344 65 -78.6366 66 -78.8190 67 -78.4241 68 -78.1738 69 -78.8230 70 -78.7443 71 -79.1552 72 -78.5479 73 -78.6664 74 -78.8711 75 -78.1822 76 -78.0638 77 -78.4287 78 -78.0675 79 -78.2459 80 -78.4297 81 -77.6679 82 -78.2409 83 -78.2409 84 -78.3383 85 -77.4520 86 -78.1165 87 -78.3365 88 -78.0027 89 -77.9568 90 -78.1104 91 -78.2337 92 -78.3292 93 -78.0845 94 -78.1435 95 -78.5137 96 -78.1774 97 -78.2722 98 -78.2884 99 -77.8093 100 -78.1072 101 -77.8057 102 -78.0713 103 -77.8171 104 -78.5238 105 -78.8228 106 -78.1410 107 -78.8776 108 -78.5707 109 -78.8344 110 -78.6366 111 -78.7261 112 -78.8190 113 -78.4241 114 -78.1738 115 -78.8028 116 -78.7443 117 -79.1552 118 -79.2198 119 -78.5479 120 -78.6664 121 -78.8711 122 -78.6597 123 -78.1822 124 -78.5827 125 -78.0675 126 -78.2409 127 -78.1165 128 -78.1104 129 -78.0845 130 -78.1774 131 -78.1072 132 -77.8171 133 -78.8228 134 -78.1410 135 -78.8776 136 -78.7261 137 -78.8028 138 -79.2198 139 -78.6597 140 -78.5827 141 -42.5824 142 -42.1149 143 -41.8450 144 -42.1812 145 -41.8387 146 -42.1152 147 -41.4593 148 -41.5844 149 -42.3486 150 -42.4272 151 -41.9424 152 -41.8644 153 -41.7885 154 -42.2087 155 -41.7758 156 -41.2734 157 -42.5824 158 -42.0178 159 -42.3722 160 -42.1149 161 -42.0362 162 -42.4058 163 -41.5654 164 -42.1179 165 -42.8394 166 -42.1144 167 -42.0737 168 -41.7965 169 -41.6503 170 -42.3073 171 -41.8450 172 -42.6178 173 -42.1812 174 -42.2494 175 -41.3447 176 -43.0290 177 -41.5871 178 -40.9040 179 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-96.7311 257 -96.1798 258 -97.3685 259 -97.2467 260 -96.1798 E-fermi : -3.4415 XC(G=0): -4.1972 alpha+bet : -3.4415 Fermi energy: -3.4415097046 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8619 2.00000 2 -31.8619 2.00000 3 -31.7079 2.00000 4 -31.7079 2.00000 5 -31.5551 2.00000 6 -31.5551 2.00000 7 -31.5275 2.00000 8 -31.5275 2.00000 9 -31.5004 2.00000 10 -31.5004 2.00000 11 -31.4741 2.00000 12 -31.4741 2.00000 13 -31.3941 2.00000 14 -31.3941 2.00000 15 -31.2601 2.00000 16 -31.2601 2.00000 17 -27.1729 2.00000 18 -27.1729 2.00000 19 -27.1402 2.00000 20 -27.1402 2.00000 21 -27.0395 2.00000 22 -27.0395 2.00000 23 -26.9605 2.00000 24 -26.9605 2.00000 25 -26.8982 2.00000 26 -26.8982 2.00000 27 -26.8278 2.00000 28 -26.8278 2.00000 29 -26.4827 2.00000 30 -26.4827 2.00000 31 -26.3778 2.00000 32 -26.3778 2.00000 33 -23.8898 2.00000 34 -23.8898 2.00000 35 -23.7808 2.00000 36 -23.7808 2.00000 37 -23.6488 2.00000 38 -23.6488 2.00000 39 -23.5994 2.00000 40 -23.5989 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20.45290 0.001040 0.003474 0.000149 0.67777 14.93148 17.75983 0.003689 0.004214 0.009081 6.62566 21.12917 11.86363 -0.005401 -0.001801 -0.009049 1.08858 4.18531 13.62267 0.009019 0.015916 0.003687 6.53893 14.62483 20.92017 0.001068 0.003735 0.002067 -0.14732 14.31458 16.54209 0.002489 -0.002640 -0.000855 1.61944 20.51571 16.65054 -0.006527 0.008589 -0.005917 6.03889 4.93057 8.80538 -0.026263 0.013034 0.012761 1.57750 18.15310 19.71600 -0.006892 0.000389 0.002778 4.29140 9.38043 17.51512 0.013574 -0.003770 -0.015353 0.85929 21.10973 17.91343 -0.016212 -0.002156 0.001480 7.44590 4.57881 8.26437 0.016625 -0.008763 -0.009875 0.39577 18.01396 20.69414 0.000799 0.004450 -0.008385 5.15315 10.33984 18.42465 -0.006530 -0.007511 0.007834 6.45878 23.44441 13.39438 0.010569 -0.001766 -0.000958 0.04649 2.45570 11.26733 -0.000271 -0.002004 -0.004807 -0.47178 11.61883 15.37830 -0.006722 -0.009253 -0.001807 4.94847 23.63180 13.61034 -0.008949 0.007661 0.008887 0.87756 1.74755 12.45109 0.003257 -0.002896 -0.000589 0.70776 12.61441 15.08887 -0.013550 0.013456 -0.002205 -0.00164 21.24157 11.80565 0.001613 -0.004692 0.000860 7.75655 4.29187 13.83867 0.004833 -0.000792 -0.005147 -0.40462 13.84564 21.18394 0.004688 0.015927 -0.004897 6.64486 14.56669 16.74586 0.010374 0.022899 -0.004359 0.13281 21.06810 13.35652 -0.004035 -0.000963 -0.007828 7.36034 4.20956 12.31595 0.008514 0.004850 0.002368 -0.07633 15.26811 20.61838 -0.009256 -0.013752 0.013419 6.27439 13.05653 17.00025 0.007023 -0.003204 0.003947 1.05115 20.95135 8.96009 0.004348 -0.000309 0.001998 5.05001 17.61027 16.88989 0.009712 -0.003675 -0.002757 1.53749 19.91765 7.87050 0.003998 0.000450 -0.000098 3.61036 18.11874 17.26756 -0.008655 0.000944 -0.005322 6.82549 1.52729 13.77109 0.004367 -0.000836 0.001747 7.35868 0.04866 13.74216 0.009110 -0.008466 0.008195 6.14868 6.59721 18.44306 0.008111 0.015608 0.005319 1.05033 8.68495 20.00845 0.002073 -0.019130 -0.014910 6.05119 8.19788 18.51969 0.008779 0.013092 -0.001417 1.42954 7.08398 19.86346 -0.001756 0.006474 0.008399 1.73233 2.19852 17.75983 0.003689 0.004214 0.009081 0.90724 1.58162 16.54209 0.002489 -0.002640 -0.000855 3.23684 22.11338 17.51512 0.013574 -0.003770 -0.015353 4.09859 23.07279 18.42465 -0.006530 -0.007511 0.007834 -1.52634 24.35178 15.37830 -0.006722 -0.009253 -0.001807 -0.34680 25.34737 15.08887 -0.013550 0.013456 -0.002205 7.69942 1.83374 16.74586 0.010374 0.022899 -0.004359 7.32894 0.32358 17.00025 0.007023 -0.003204 0.003947 6.10457 4.87731 16.88989 0.009712 -0.003675 -0.002757 4.66491 5.38578 17.26756 -0.008655 0.000944 -0.005322 8.83624 7.93291 9.20060 -0.003034 -0.000229 0.001324 4.73519 9.94316 10.30746 -0.003724 0.000441 0.000670 5.81795 6.65475 14.11864 0.003714 -0.001990 0.001995 1.88391 19.03253 11.15669 -0.000706 -0.002586 0.002547 5.86529 2.64167 18.81627 -0.000670 0.006708 -0.001722 7.78168 20.66587 9.20060 -0.003034 -0.000229 0.001324 -0.77103 17.42049 16.68362 -0.005648 0.003976 0.002678 3.68063 22.67611 10.30746 -0.003724 0.000441 0.000670 2.80512 15.69923 15.35876 -0.000263 -0.002100 -0.001046 4.76339 19.38770 14.11864 0.003714 -0.001990 0.001995 2.93847 6.29957 11.15669 -0.000706 -0.002586 0.002547 4.81073 15.37463 18.81627 -0.000670 0.006708 -0.001722 1.91043 12.65496 19.01655 -0.003307 -0.001694 -0.008609 0.28353 4.68753 16.68362 -0.005648 0.003976 0.002678 3.85968 2.96628 15.35876 -0.000263 -0.002100 -0.001046 0.85587 25.38791 19.01655 -0.003307 -0.001694 -0.008609 1.62852 9.72926 10.34167 -0.002777 -0.000872 0.003952 7.71461 10.30177 11.25294 -0.001196 0.001922 0.003159 3.05287 6.03937 15.65966 -0.009443 0.001179 0.002293 4.65690 19.67582 9.63989 0.002059 -0.003992 -0.001027 2.90409 3.59350 18.38661 0.012713 0.001425 0.007791 0.57396 22.46222 10.34167 -0.002777 -0.000872 0.003952 5.96212 16.20485 15.57066 -0.002671 -0.003051 0.003371 6.66005 23.03472 11.25294 -0.001196 0.001922 0.003159 -0.16468 14.94834 14.53769 0.005708 -0.005382 0.001320 1.99831 18.77233 15.65966 -0.009443 0.001179 0.002293 5.71146 6.94287 9.63989 0.002059 -0.003992 -0.001027 1.84953 16.32645 18.38661 0.012713 0.001425 0.007791 4.72389 11.83502 19.86381 -0.001749 -0.006101 -0.002207 7.01668 3.47190 15.57066 -0.002671 -0.003051 0.003371 0.88987 2.21538 14.53769 0.005708 -0.005382 0.001320 3.66933 24.56798 19.86381 -0.001749 -0.006101 -0.002207 ----------------------------------------------------------------------------------- total drift: 0.000061 -0.015600 0.046214 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4420155495 eV energy without entropy= -1372.4420155495 energy(sigma->0) = -1372.44201555 d Force = 0.5139161E-05[-0.156E-04, 0.259E-04] d Energy =-0.5640666E-05 0.108E-04 d Force =-0.1488790E+01[-0.149E+01,-0.149E+01] d Ewald =-0.1488791E+01 0.951E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.9397429E-03 (-0.1643010E-01) number of electron 1119.9999976 magnetization augmentation part 70.0710959 magnetization free energy = -0.135173490613E+04 energy without entropy= -0.135173490613E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3690825E-03 (-0.4276647E-03) number of electron 1119.9999976 magnetization augmentation part 70.0710417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0198 1.0198 free energy = -0.135173527521E+04 energy without entropy= -0.135173527521E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2811465E-04 (-0.1076510E-04) number of electron 1119.9999976 magnetization augmentation part 70.0710714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3212 1.0566 1.5857 free energy = -0.135173524710E+04 energy without entropy= -0.135173524710E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4705216E-05 (-0.5939006E-05) number of electron 1119.9999976 magnetization augmentation part 70.0710714 magnetization free energy = -0.135173524239E+04 energy without entropy= -0.135173524239E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3323 2 -42.7008 3 -43.3323 4 -42.7491 5 -42.8605 6 -42.8462 7 -42.6813 8 -42.7008 9 -42.5661 10 -42.7491 11 -42.8605 12 -42.8959 13 -42.8462 14 -42.6813 15 -42.5661 16 -42.8959 17 -98.0392 18 -98.7340 19 -98.6962 20 -98.1322 21 -98.0392 22 -98.4910 23 -98.7548 24 -98.7340 25 -98.6962 26 -98.1322 27 -98.6028 28 -98.4910 29 -98.7548 30 -98.4716 31 -98.6028 32 -98.4716 33 -77.6478 34 -77.8547 35 -77.8661 36 -77.1840 37 -78.8241 38 -77.6478 39 -78.0627 40 -78.4281 41 -78.2461 42 -78.4293 43 -77.6673 44 -78.2420 45 -78.3395 46 -77.4578 47 -78.3337 48 -78.0053 49 -77.9563 50 -77.8547 51 -78.2328 52 -78.3243 53 -77.8661 54 -78.1436 55 -78.5143 56 -78.2728 57 -78.2859 58 -77.8055 59 -77.1840 60 -77.8053 61 -78.0751 62 -78.5241 63 -78.5710 64 -78.8354 65 -78.6380 66 -78.8181 67 -78.4229 68 -78.1753 69 -78.8241 70 -78.7441 71 -79.1556 72 -78.5481 73 -78.6670 74 -78.8710 75 -78.1822 76 -78.0627 77 -78.4281 78 -78.0652 79 -78.2461 80 -78.4293 81 -77.6673 82 -78.2401 83 -78.2420 84 -78.3395 85 -77.4578 86 -78.1153 87 -78.3337 88 -78.0053 89 -77.9563 90 -78.1109 91 -78.2328 92 -78.3243 93 -78.0819 94 -78.1436 95 -78.5143 96 -78.1780 97 -78.2728 98 -78.2859 99 -77.8055 100 -78.1057 101 -77.8053 102 -78.0751 103 -77.8174 104 -78.5241 105 -78.8213 106 -78.1409 107 -78.8770 108 -78.5710 109 -78.8354 110 -78.6380 111 -78.7242 112 -78.8181 113 -78.4229 114 -78.1753 115 -78.8028 116 -78.7441 117 -79.1556 118 -79.2174 119 -78.5481 120 -78.6670 121 -78.8710 122 -78.6582 123 -78.1822 124 -78.5822 125 -78.0652 126 -78.2401 127 -78.1153 128 -78.1109 129 -78.0819 130 -78.1780 131 -78.1057 132 -77.8174 133 -78.8213 134 -78.1409 135 -78.8770 136 -78.7242 137 -78.8028 138 -79.2174 139 -78.6582 140 -78.5822 141 -42.5882 142 -42.1208 143 -41.8508 144 -42.1835 145 -41.8434 146 -42.1151 147 -41.4603 148 -41.5827 149 -42.3541 150 -42.4281 151 -41.9446 152 -41.8576 153 -41.7911 154 -42.2053 155 -41.7755 156 -41.2736 157 -42.5882 158 -42.0151 159 -42.3721 160 -42.1208 161 -42.0381 162 -42.4069 163 -41.5659 164 -42.1196 165 -42.8405 166 -42.1166 167 -42.0774 168 -41.7956 169 -41.6502 170 -42.3071 171 -41.8508 172 -42.6158 173 -42.1835 174 -42.2432 175 -41.3469 176 -43.0317 177 -41.5879 178 -40.8979 179 -41.8434 180 -42.1151 181 -41.4603 182 -41.8075 183 -41.5827 184 -42.3541 185 -42.4281 186 -42.3018 187 -41.9446 188 -41.8576 189 -41.7911 190 -42.1702 191 -42.2053 192 -41.7755 193 -41.2736 194 -41.7035 195 -42.0151 196 -42.3721 197 -42.6929 198 -42.0381 199 -42.4069 200 -42.8303 201 -41.5659 202 -42.1196 203 -42.8405 204 -42.2067 205 -42.1166 206 -42.0774 207 -41.7956 208 -41.9238 209 -41.6502 210 -42.1986 211 -42.3071 212 -42.1855 213 -42.6158 214 -42.2432 215 -41.3469 216 -43.0317 217 -41.5879 218 -40.8979 219 -41.8075 220 -42.3018 221 -42.1702 222 -41.7035 223 -42.6929 224 -42.8303 225 -42.2067 226 -41.9238 227 -42.1986 228 -42.1855 229 -39.1556 230 -38.5394 231 -38.7471 232 -38.6752 233 -38.8275 234 -39.1556 235 -38.9857 236 -38.5394 237 -38.7656 238 -38.7471 239 -38.6752 240 -38.8275 241 -38.8001 242 -38.9857 243 -38.7656 244 -38.8001 245 -96.5096 246 -96.3271 247 -97.0211 248 -96.6662 249 -96.7311 250 -96.5096 251 -97.3687 252 -96.3271 253 -97.2465 254 -97.0211 255 -96.6662 256 -96.7311 257 -96.1789 258 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0.227E-01 -.115E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.29718 15.12842 10.30923 0.002288 -0.004215 -0.006022 -0.39740 6.26694 12.68368 -0.004164 -0.004819 0.002102 2.35174 2.39546 10.30923 0.002288 -0.004215 -0.006022 1.53865 10.11591 15.98682 -0.006466 0.001304 0.002867 5.82094 15.37619 9.78031 0.006376 -0.005591 0.007292 8.53173 7.55737 18.85616 0.002021 -0.007215 -0.003514 3.73080 12.77447 12.82458 -0.010029 0.006517 -0.009871 -1.45195 18.99990 12.68368 -0.004164 -0.004819 0.002102 8.14352 13.94280 18.88013 0.005472 0.000930 0.010229 0.48409 22.84886 15.98682 -0.006466 0.001304 0.002867 6.87550 2.64324 9.78031 0.006376 -0.005591 0.007292 6.25533 10.19277 15.96873 -0.016955 0.000179 0.007986 7.47718 20.29032 18.85616 0.002021 -0.007215 -0.003514 4.78536 0.04151 12.82458 -0.010029 0.006517 -0.009871 9.19808 1.20984 18.88013 0.005472 0.000930 0.010229 5.20077 22.92573 15.96873 -0.016955 0.000179 0.007986 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0.002041 -0.003887 -0.000229 7.75642 4.29171 13.83857 0.004278 -0.002704 -0.001402 -0.40448 13.84551 21.18412 0.003511 0.013895 -0.002859 6.64527 14.56693 16.74547 0.010047 0.011977 0.002147 0.13295 21.06803 13.35637 -0.001642 0.002666 -0.001582 7.36046 4.20940 12.31604 0.002688 -0.000328 -0.004977 -0.07647 15.26793 20.61854 -0.008843 -0.014758 0.012330 6.27478 13.05640 16.99992 0.000425 -0.010893 -0.002063 1.05131 20.95149 8.96014 0.004203 -0.000098 0.002533 5.04989 17.61014 16.88955 0.009939 -0.003249 -0.002034 1.53785 19.91773 7.87068 0.003361 0.000403 0.000571 3.61032 18.11912 17.26706 -0.002741 0.000051 -0.002494 6.82554 1.52709 13.77135 0.003393 -0.001767 0.000270 7.35898 0.04841 13.74241 -0.003285 0.003477 -0.002416 6.14868 6.59740 18.44317 0.005048 0.010592 0.002269 1.05098 8.68528 20.00784 0.001913 -0.006410 -0.007977 6.05112 8.19794 18.52084 0.006821 0.013968 -0.003205 1.42966 7.08418 19.86405 -0.009748 0.015662 -0.000768 1.73272 2.19872 17.76012 -0.004122 -0.005684 0.007521 0.90773 1.58160 16.54229 0.002519 -0.004762 0.005050 3.23689 22.11334 17.51516 0.001318 -0.005836 -0.015894 4.09817 23.07290 18.42476 -0.008948 0.000069 0.016520 -1.52710 24.35105 15.37765 0.000463 -0.009928 -0.004309 -0.34849 25.34780 15.08818 -0.015408 0.000009 -0.003425 7.69983 1.83398 16.74547 0.010047 0.011977 0.002147 7.32934 0.32344 16.99992 0.000425 -0.010893 -0.002063 6.10445 4.87718 16.88955 0.009939 -0.003249 -0.002034 4.66488 5.38616 17.26706 -0.002741 0.000051 -0.002494 8.83633 7.93302 9.20051 -0.003370 0.000167 0.001705 4.73522 9.94319 10.30777 -0.003613 -0.000122 0.001614 5.81808 6.65460 14.11835 0.002774 -0.001634 0.002554 1.88396 19.03235 11.15683 -0.001201 -0.001986 0.002367 5.86554 2.64183 18.81614 -0.000514 0.006499 -0.003141 7.78177 20.66597 9.20051 -0.003370 0.000167 0.001705 -0.77088 17.42067 16.68365 -0.005822 0.004192 0.003106 3.68067 22.67615 10.30777 -0.003613 -0.000122 0.001614 2.80511 15.69922 15.35876 -0.000352 -0.002736 -0.001327 4.76352 19.38756 14.11835 0.002774 -0.001634 0.002554 2.93852 6.29939 11.15683 -0.001201 -0.001986 0.002367 4.81098 15.37478 18.81614 -0.000514 0.006499 -0.003141 1.91045 12.65475 19.01666 -0.003808 -0.002342 -0.009186 0.28367 4.68772 16.68365 -0.005822 0.004192 0.003106 3.85967 2.96626 15.35876 -0.000352 -0.002736 -0.001327 0.85589 25.38771 19.01666 -0.003808 -0.002342 -0.009186 1.62853 9.72918 10.34174 -0.002672 -0.000724 0.003521 7.71453 10.30157 11.25316 -0.000729 0.000974 0.003390 3.05302 6.03944 15.65937 -0.009687 -0.000088 0.001673 4.65689 19.67568 9.63999 0.001800 -0.003966 -0.001756 2.90445 3.59385 18.38664 0.010994 0.000191 0.007238 0.57398 22.46213 10.34174 -0.002672 -0.000724 0.003521 5.96208 16.20464 15.57059 -0.001940 -0.003272 0.003152 6.65997 23.03453 11.25316 -0.000729 0.000974 0.003390 -0.16458 14.94795 14.53783 0.005789 -0.005529 0.001523 1.99846 18.77240 15.65937 -0.009687 -0.000088 0.001673 5.71145 6.94273 9.63999 0.001800 -0.003966 -0.001756 1.84990 16.32680 18.38664 0.010994 0.000191 0.007238 4.72365 11.83443 19.86441 -0.002039 -0.003802 -0.002747 7.01664 3.47168 15.57059 -0.001940 -0.003272 0.003152 0.88997 2.21500 14.53783 0.005789 -0.005529 0.001523 3.66910 24.56739 19.86441 -0.002039 -0.003802 -0.002747 ----------------------------------------------------------------------------------- total drift: 0.001454 0.003713 0.032641 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4427283105 eV energy without entropy= -1372.4427283105 energy(sigma->0) = -1372.44272831 d Force = 0.6774090E-03[ 0.356E-03, 0.999E-03] d Energy = 0.7127610E-03-0.354E-04 d Force = 0.5938578E+01[ 0.594E+01, 0.594E+01] d Ewald = 0.5938579E+01-0.921E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000713 1 .order -0.000677 -0.000999 -0.000356 (g-gl).g = 0.253E-02 g.g = 0.280E-02 gl.gl = 0.669E-02 g(Force) = 0.280E-02 g(Stress)= 0.000E+00 ortho = 0.421E-03 gamma = 0.37787 trial = 0.33724 opt step = 0.52433 (harmonic = 0.52433) maximal distance =0.00178669 next E = -1372.442792 (d E = -0.00078) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3545461E-03 (-0.5062072E-02) number of electron 1119.9999976 magnetization augmentation part 70.0713237 magnetization free energy = -0.135173560164E+04 energy without entropy= -0.135173560164E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1109629E-03 (-0.1328222E-03) number of electron 1119.9999976 magnetization augmentation part 70.0712621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0479 1.0479 free energy = -0.135173571261E+04 energy without entropy= -0.135173571261E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.9915893E-05 (-0.3414903E-05) number of electron 1119.9999976 magnetization augmentation part 70.0712621 magnetization free energy = -0.135173570269E+04 energy without entropy= -0.135173570269E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3328 2 -42.7010 3 -43.3328 4 -42.7485 5 -42.8603 6 -42.8458 7 -42.6800 8 -42.7010 9 -42.5653 10 -42.7485 11 -42.8603 12 -42.8960 13 -42.8458 14 -42.6800 15 -42.5653 16 -42.8960 17 -98.0391 18 -98.7339 19 -98.6962 20 -98.1324 21 -98.0391 22 -98.4906 23 -98.7548 24 -98.7339 25 -98.6962 26 -98.1324 27 -98.6022 28 -98.4906 29 -98.7548 30 -98.4709 31 -98.6022 32 -98.4709 33 -77.6473 34 -77.8545 35 -77.8641 36 -77.1867 37 -78.8246 38 -77.6473 39 -78.0616 40 -78.4272 41 -78.2448 42 -78.4273 43 -77.6679 44 -78.2446 45 -78.3404 46 -77.4603 47 -78.3315 48 -78.0077 49 -77.9562 50 -77.8545 51 -78.2314 52 -78.3213 53 -77.8641 54 -78.1451 55 -78.5162 56 -78.2728 57 -78.2850 58 -77.8028 59 -77.1867 60 -77.8051 61 -78.0767 62 -78.5243 63 -78.5718 64 -78.8358 65 -78.6380 66 -78.8173 67 -78.4216 68 -78.1767 69 -78.8246 70 -78.7437 71 -79.1556 72 -78.5484 73 -78.6673 74 -78.8711 75 -78.1820 76 -78.0615 77 -78.4272 78 -78.0630 79 -78.2448 80 -78.4273 81 -77.6679 82 -78.2393 83 -78.2446 84 -78.3404 85 -77.4603 86 -78.1137 87 -78.3315 88 -78.0077 89 -77.9562 90 -78.1119 91 -78.2314 92 -78.3213 93 -78.0810 94 -78.1451 95 -78.5162 96 -78.1773 97 -78.2728 98 -78.2850 99 -77.8028 100 -78.1051 101 -77.8051 102 -78.0767 103 -77.8182 104 -78.5243 105 -78.8204 106 -78.1418 107 -78.8767 108 -78.5718 109 -78.8358 110 -78.6380 111 -78.7228 112 -78.8173 113 -78.4216 114 -78.1767 115 -78.8022 116 -78.7437 117 -79.1556 118 -79.2159 119 -78.5484 120 -78.6673 121 -78.8711 122 -78.6568 123 -78.1820 124 -78.5811 125 -78.0630 126 -78.2393 127 -78.1137 128 -78.1119 129 -78.0810 130 -78.1773 131 -78.1051 132 -77.8182 133 -78.8204 134 -78.1418 135 -78.8767 136 -78.7228 137 -78.8022 138 -79.2159 139 -78.6568 140 -78.5811 141 -42.5915 142 -42.1240 143 -41.8540 144 -42.1845 145 -41.8462 146 -42.1148 147 -41.4608 148 -41.5817 149 -42.3574 150 -42.4286 151 -41.9458 152 -41.8535 153 -41.7927 154 -42.2033 155 -41.7753 156 -41.2738 157 -42.5915 158 -42.0134 159 -42.3720 160 -42.1240 161 -42.0393 162 -42.4075 163 -41.5662 164 -42.1205 165 -42.8412 166 -42.1178 167 -42.0796 168 -41.7950 169 -41.6501 170 -42.3069 171 -41.8540 172 -42.6146 173 -42.1845 174 -42.2394 175 -41.3482 176 -43.0334 177 -41.5883 178 -40.8941 179 -41.8462 180 -42.1148 181 -41.4608 182 -41.8042 183 -41.5817 184 -42.3574 185 -42.4286 186 -42.2996 187 -41.9458 188 -41.8535 189 -41.7927 190 -42.1721 191 -42.2033 192 -41.7753 193 -41.2738 194 -41.7054 195 -42.0134 196 -42.3720 197 -42.6908 198 -42.0393 199 -42.4075 200 -42.8264 201 -41.5662 202 -42.1205 203 -42.8412 204 -42.2040 205 -42.1178 206 -42.0796 207 -41.7950 208 -41.9254 209 -41.6501 210 -42.1981 211 -42.3069 212 -42.1841 213 -42.6146 214 -42.2394 215 -41.3482 216 -43.0334 217 -41.5883 218 -40.8941 219 -41.8042 220 -42.2996 221 -42.1721 222 -41.7054 223 -42.6908 224 -42.8264 225 -42.2040 226 -41.9254 227 -42.1981 228 -42.1841 229 -39.1557 230 -38.5395 231 -38.7474 232 -38.6752 233 -38.8277 234 -39.1557 235 -38.9852 236 -38.5395 237 -38.7653 238 -38.7474 239 -38.6752 240 -38.8277 241 -38.7995 242 -38.9852 243 -38.7653 244 -38.7995 245 -96.5094 246 -96.3272 247 -97.0210 248 -96.6662 249 -96.7310 250 -96.5094 251 -97.3687 252 -96.3272 253 -97.2462 254 -97.0210 255 -96.6662 256 -96.7310 257 -96.1786 258 -97.3687 259 -97.2462 260 -96.1786 E-fermi : -3.4398 XC(G=0): -4.1897 alpha+bet : -3.4415 Fermi energy: -3.4398326276 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8622 2.00000 2 -31.8622 2.00000 3 -31.7066 2.00000 4 -31.7066 2.00000 5 -31.5555 2.00000 6 -31.5555 2.00000 7 -31.5262 2.00000 8 -31.5262 2.00000 9 -31.4997 2.00000 10 -31.4997 2.00000 11 -31.4747 2.00000 12 -31.4747 2.00000 13 -31.3942 2.00000 14 -31.3942 2.00000 15 -31.2602 2.00000 16 -31.2602 2.00000 17 -27.1740 2.00000 18 -27.1740 2.00000 19 -27.1402 2.00000 20 -27.1402 2.00000 21 -27.0392 2.00000 22 -27.0392 2.00000 23 -26.9587 2.00000 24 -26.9587 2.00000 25 -26.8955 2.00000 26 -26.8955 2.00000 27 -26.8258 2.00000 28 -26.8258 2.00000 29 -26.4832 2.00000 30 -26.4832 2.00000 31 -26.3771 2.00000 32 -26.3771 2.00000 33 -23.8832 2.00000 34 -23.8832 2.00000 35 -23.7819 2.00000 36 -23.7819 2.00000 37 -23.6457 2.00000 38 -23.6457 2.00000 39 -23.5979 2.00000 40 -23.5973 2.00000 41 -23.5888 2.00000 42 -23.5878 2.00000 43 -23.4993 2.00000 44 -23.4991 2.00000 45 -23.4540 2.00000 46 -23.4538 2.00000 47 -23.4416 2.00000 48 -23.4407 2.00000 49 -23.4029 2.00000 50 -23.4013 2.00000 51 -23.3782 2.00000 52 -23.3780 2.00000 53 -23.3261 2.00000 54 -23.3257 2.00000 55 -23.3026 2.00000 56 -23.3026 2.00000 57 -23.2883 2.00000 58 -23.2878 2.00000 59 -23.2580 2.00000 60 -23.2573 2.00000 61 -23.2041 2.00000 62 -23.2039 2.00000 63 -23.1873 2.00000 64 -23.1871 2.00000 65 -23.1752 2.00000 66 -23.1750 2.00000 67 -23.1608 2.00000 68 -23.1599 2.00000 69 -23.0988 2.00000 70 -23.0985 2.00000 71 -22.9687 2.00000 72 -22.9687 2.00000 73 -22.9575 2.00000 74 -22.9561 2.00000 75 -22.9507 2.00000 76 -22.9493 2.00000 77 -22.9197 2.00000 78 -22.9195 2.00000 79 -22.9044 2.00000 80 -22.9040 2.00000 81 -22.8791 2.00000 82 -22.8791 2.00000 83 -22.8589 2.00000 84 -22.8584 2.00000 85 -22.8368 2.00000 86 -22.8368 2.00000 87 -22.8025 2.00000 88 -22.8023 2.00000 89 -22.7825 2.00000 90 -22.7825 2.00000 91 -22.7465 2.00000 92 -22.7459 2.00000 93 -22.7311 2.00000 94 -22.7306 2.00000 95 -22.7289 2.00000 96 -22.7283 2.00000 97 -22.7169 2.00000 98 -22.7165 2.00000 99 -22.6985 2.00000 100 -22.6979 2.00000 101 -22.6861 2.00000 102 -22.6859 2.00000 103 -22.6404 2.00000 104 -22.6404 2.00000 105 -22.6252 2.00000 106 -22.6240 2.00000 107 -22.6098 2.00000 108 -22.6095 2.00000 109 -22.5916 2.00000 110 -22.5915 2.00000 111 -22.5334 2.00000 112 -22.5334 2.00000 113 -22.4033 2.00000 114 -22.4031 2.00000 115 -22.3008 2.00000 116 -22.3008 2.00000 117 -22.2152 2.00000 118 -22.2152 2.00000 119 -22.1826 2.00000 120 -22.1826 2.00000 121 -22.1635 2.00000 122 -22.1634 2.00000 123 -22.0967 2.00000 124 -22.0967 2.00000 125 -16.9939 2.00000 126 -16.9939 2.00000 127 -16.8437 2.00000 128 -16.8437 2.00000 129 -16.6742 2.00000 130 -16.6741 2.00000 131 -16.3894 2.00000 132 -16.3894 2.00000 133 -16.2540 2.00000 134 -16.2539 2.00000 135 -16.1735 2.00000 136 -16.1735 2.00000 137 -15.9274 2.00000 138 -15.9273 2.00000 139 -15.8035 2.00000 140 -15.8034 2.00000 141 -15.4236 2.00000 142 -15.4236 2.00000 143 -15.2989 2.00000 144 -15.2989 2.00000 145 -15.2696 2.00000 146 -15.2695 2.00000 147 -15.2390 2.00000 148 -15.2388 2.00000 149 -15.2066 2.00000 150 -15.2065 2.00000 151 -15.1804 2.00000 152 -15.1804 2.00000 153 -15.1441 2.00000 154 -15.1441 2.00000 155 -15.0998 2.00000 156 -15.0997 2.00000 157 -15.0570 2.00000 158 -15.0570 2.00000 159 -15.0472 2.00000 160 -15.0471 2.00000 161 -15.0396 2.00000 162 -15.0395 2.00000 163 -15.0229 2.00000 164 -15.0229 2.00000 165 -15.0108 2.00000 166 -15.0107 2.00000 167 -14.9998 2.00000 168 -14.9995 2.00000 169 -14.9976 2.00000 170 -14.9974 2.00000 171 -14.9803 2.00000 172 -14.9803 2.00000 173 -14.9599 2.00000 174 -14.9599 2.00000 175 -14.9411 2.00000 176 -14.9410 2.00000 177 -14.9242 2.00000 178 -14.9241 2.00000 179 -14.9067 2.00000 180 -14.9067 2.00000 181 -14.8812 2.00000 182 -14.8812 2.00000 183 -14.7934 2.00000 184 -14.7934 2.00000 185 -14.7621 2.00000 186 -14.7620 2.00000 187 -14.6734 2.00000 188 -14.6734 2.00000 189 -13.1517 2.00000 190 -13.1490 2.00000 191 -13.1193 2.00000 192 -13.1170 2.00000 193 -12.8798 2.00000 194 -12.8727 2.00000 195 -12.8210 2.00000 196 -12.8118 2.00000 197 -12.7296 2.00000 198 -12.7064 2.00000 199 -12.5218 2.00000 200 -12.5210 2.00000 201 -12.4161 2.00000 202 -12.4157 2.00000 203 -12.3387 2.00000 204 -12.3310 2.00000 205 -11.7922 2.00000 206 -11.7919 2.00000 207 -11.7684 2.00000 208 -11.7681 2.00000 209 -11.5629 2.00000 210 -11.5578 2.00000 211 -11.4645 2.00000 212 -11.4606 2.00000 213 -11.4074 2.00000 214 -11.4057 2.00000 215 -11.3594 2.00000 216 -11.3564 2.00000 217 -11.3477 2.00000 218 -11.3445 2.00000 219 -11.3134 2.00000 220 -11.3057 2.00000 221 -11.2861 2.00000 222 -11.2763 2.00000 223 -11.2427 2.00000 224 -11.2250 2.00000 225 -11.1762 2.00000 226 -11.1621 2.00000 227 -11.1596 2.00000 228 -11.1566 2.00000 229 -11.0839 2.00000 230 -11.0793 2.00000 231 -11.0480 2.00000 232 -11.0345 2.00000 233 -10.9980 2.00000 234 -10.9927 2.00000 235 -10.9645 2.00000 236 -10.9639 2.00000 237 -10.9505 2.00000 238 -10.9395 2.00000 239 -10.9253 2.00000 240 -10.9115 2.00000 241 -10.8536 2.00000 242 -10.8533 2.00000 243 -10.8324 2.00000 244 -10.8223 2.00000 245 -10.8063 2.00000 246 -10.8057 2.00000 247 -10.7881 2.00000 248 -10.7651 2.00000 249 -10.7581 2.00000 250 -10.7450 2.00000 251 -10.7204 2.00000 252 -10.7184 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7.32956 0.32337 16.99974 -0.003208 -0.015037 -0.005541 6.10438 4.87711 16.88935 0.010186 -0.002937 -0.002054 4.66485 5.38638 17.26679 0.000104 -0.000225 -0.001363 8.83637 7.93308 9.20046 -0.003376 0.000096 0.002030 4.73524 9.94321 10.30794 -0.003208 -0.000439 0.001883 5.81816 6.65452 14.11818 0.002749 -0.001139 0.002835 1.88399 19.03225 11.15692 -0.001585 -0.001769 0.002413 5.86567 2.64191 18.81607 -0.000654 0.006270 -0.003692 7.78182 20.66603 9.20046 -0.003376 0.000096 0.002030 -0.77081 17.42078 16.68366 -0.005844 0.004100 0.002998 3.68068 22.67617 10.30794 -0.003208 -0.000439 0.001883 2.80511 15.69921 15.35875 -0.000372 -0.003090 -0.001544 4.76360 19.38747 14.11818 0.002749 -0.001139 0.002835 2.93855 6.29929 11.15692 -0.001585 -0.001769 0.002413 4.81111 15.37487 18.81607 -0.000654 0.006270 -0.003692 1.91046 12.65464 19.01672 -0.004147 -0.002414 -0.009539 0.28375 4.68782 16.68366 -0.005844 0.004100 0.002998 3.85966 2.96625 15.35875 -0.000372 -0.003090 -0.001544 0.85590 25.38759 19.01672 -0.004147 -0.002414 -0.009539 1.62854 9.72913 10.34179 -0.002944 -0.000733 0.003428 7.71448 10.30146 11.25328 -0.000532 0.000044 0.003705 3.05310 6.03949 15.65920 -0.009742 -0.000642 0.001186 4.65688 19.67560 9.64005 0.001536 -0.004074 -0.002272 2.90466 3.59404 18.38666 0.011172 -0.000121 0.006173 0.57399 22.46208 10.34179 -0.002944 -0.000733 0.003428 5.96206 16.20452 15.57055 -0.002143 -0.003354 0.002982 6.65992 23.03442 11.25328 -0.000532 0.000044 0.003705 -0.16453 14.94774 14.53790 0.006107 -0.006355 0.001680 1.99854 18.77244 15.65920 -0.009742 -0.000642 0.001186 5.71144 6.94265 9.64005 0.001536 -0.004074 -0.002272 1.85010 16.32700 18.38666 0.011172 -0.000121 0.006173 4.72352 11.83410 19.86475 -0.002750 -0.004308 -0.000967 7.01661 3.47156 15.57055 -0.002143 -0.003354 0.002982 0.89003 2.21479 14.53790 0.006107 -0.006355 0.001680 3.66896 24.56706 19.86475 -0.002750 -0.004308 -0.000967 ----------------------------------------------------------------------------------- total drift: -0.001227 -0.016435 0.046823 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4428753408 eV energy without entropy= -1372.4428753408 energy(sigma->0) = -1372.44287534 d Force = 0.1255680E-03[ 0.535E-04, 0.198E-03] d Energy = 0.1470303E-03-0.215E-04 d Force = 0.3295236E+01[ 0.330E+01, 0.330E+01] d Ewald = 0.3295236E+01-0.424E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.8325347E-03 (-0.1923520E-01) number of electron 1119.9999975 magnetization augmentation part 70.0694529 magnetization free energy = -0.135173654514E+04 energy without entropy= -0.135173654514E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3847515E-03 (-0.4550794E-03) number of electron 1119.9999975 magnetization augmentation part 70.0701726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9135 0.9135 free energy = -0.135173692989E+04 energy without entropy= -0.135173692989E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2150988E-04 (-0.1116207E-04) number of electron 1119.9999975 magnetization augmentation part 70.0698080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3922 1.0745 1.7099 free energy = -0.135173690838E+04 energy without entropy= -0.135173690838E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5120324E-05 (-0.8166349E-05) number of electron 1119.9999975 magnetization augmentation part 70.0698080 magnetization free energy = -0.135173690326E+04 energy without entropy= -0.135173690326E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3346 2 -42.7016 3 -43.3346 4 -42.7478 5 -42.8611 6 -42.8452 7 -42.6807 8 -42.7016 9 -42.5654 10 -42.7478 11 -42.8611 12 -42.8963 13 -42.8452 14 -42.6807 15 -42.5654 16 -42.8963 17 -98.0413 18 -98.7338 19 -98.6980 20 -98.1338 21 -98.0413 22 -98.4918 23 -98.7551 24 -98.7338 25 -98.6980 26 -98.1338 27 -98.6017 28 -98.4918 29 -98.7551 30 -98.4709 31 -98.6017 32 -98.4709 33 -77.6479 34 -77.8592 35 -77.8657 36 -77.1860 37 -78.8256 38 -77.6479 39 -78.0637 40 -78.4300 41 -78.2456 42 -78.4306 43 -77.6689 44 -78.2429 45 -78.3411 46 -77.4581 47 -78.3302 48 -78.0065 49 -77.9584 50 -77.8592 51 -78.2319 52 -78.3241 53 -77.8657 54 -78.1439 55 -78.5163 56 -78.2749 57 -78.2854 58 -77.8040 59 -77.1860 60 -77.8058 61 -78.0744 62 -78.5257 63 -78.5722 64 -78.8373 65 -78.6394 66 -78.8166 67 -78.4198 68 -78.1739 69 -78.8256 70 -78.7422 71 -79.1571 72 -78.5481 73 -78.6685 74 -78.8724 75 -78.1820 76 -78.0637 77 -78.4300 78 -78.0635 79 -78.2455 80 -78.4306 81 -77.6689 82 -78.2384 83 -78.2429 84 -78.3411 85 -77.4581 86 -78.1130 87 -78.3302 88 -78.0065 89 -77.9584 90 -78.1088 91 -78.2319 92 -78.3241 93 -78.0814 94 -78.1439 95 -78.5163 96 -78.1770 97 -78.2749 98 -78.2854 99 -77.8040 100 -78.1062 101 -77.8058 102 -78.0744 103 -77.8165 104 -78.5257 105 -78.8210 106 -78.1402 107 -78.8772 108 -78.5722 109 -78.8373 110 -78.6394 111 -78.7227 112 -78.8166 113 -78.4198 114 -78.1739 115 -78.8021 116 -78.7422 117 -79.1571 118 -79.2142 119 -78.5481 120 -78.6685 121 -78.8724 122 -78.6547 123 -78.1820 124 -78.5802 125 -78.0635 126 -78.2384 127 -78.1130 128 -78.1088 129 -78.0814 130 -78.1770 131 -78.1062 132 -77.8165 133 -78.8210 134 -78.1402 135 -78.8772 136 -78.7227 137 -78.8021 138 -79.2142 139 -78.6547 140 -78.5802 141 -42.5892 142 -42.1240 143 -41.8541 144 -42.1869 145 -41.8448 146 -42.1176 147 -41.4618 148 -41.5840 149 -42.3578 150 -42.4301 151 -41.9441 152 -41.8513 153 -41.7877 154 -42.2051 155 -41.7721 156 -41.2750 157 -42.5892 158 -42.0130 159 -42.3735 160 -42.1240 161 -42.0369 162 -42.4076 163 -41.5668 164 -42.1221 165 -42.8454 166 -42.1167 167 -42.0799 168 -41.7956 169 -41.6496 170 -42.3069 171 -41.8541 172 -42.6139 173 -42.1869 174 -42.2421 175 -41.3488 176 -43.0333 177 -41.5875 178 -40.8970 179 -41.8448 180 -42.1176 181 -41.4618 182 -41.8049 183 -41.5840 184 -42.3578 185 -42.4301 186 -42.3002 187 -41.9441 188 -41.8513 189 -41.7877 190 -42.1719 191 -42.2051 192 -41.7721 193 -41.2750 194 -41.7049 195 -42.0130 196 -42.3735 197 -42.6896 198 -42.0369 199 -42.4076 200 -42.8251 201 -41.5668 202 -42.1221 203 -42.8454 204 -42.2016 205 -42.1167 206 -42.0799 207 -41.7956 208 -41.9215 209 -41.6496 210 -42.1972 211 -42.3069 212 -42.1822 213 -42.6139 214 -42.2421 215 -41.3488 216 -43.0333 217 -41.5875 218 -40.8970 219 -41.8049 220 -42.3002 221 -42.1719 222 -41.7049 223 -42.6896 224 -42.8251 225 -42.2016 226 -41.9215 227 -42.1972 228 -42.1822 229 -39.1560 230 -38.5398 231 -38.7478 232 -38.6755 233 -38.8271 234 -39.1560 235 -38.9855 236 -38.5398 237 -38.7652 238 -38.7478 239 -38.6755 240 -38.8271 241 -38.7986 242 -38.9855 243 -38.7652 244 -38.7986 245 -96.5097 246 -96.3274 247 -97.0209 248 -96.6666 249 -96.7302 250 -96.5097 251 -97.3687 252 -96.3274 253 -97.2471 254 -97.0209 255 -96.6666 256 -96.7302 257 -96.1774 258 -97.3687 259 -97.2471 260 -96.1774 E-fermi : -3.4412 XC(G=0): -4.1926 alpha+bet : -3.4415 Fermi energy: -3.4412302182 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8625 2.00000 2 -31.8625 2.00000 3 -31.7069 2.00000 4 -31.7069 2.00000 5 -31.5549 2.00000 6 -31.5549 2.00000 7 -31.5253 2.00000 8 -31.5253 2.00000 9 -31.4996 2.00000 10 -31.4996 2.00000 11 -31.4752 2.00000 12 -31.4752 2.00000 13 -31.3945 2.00000 14 -31.3945 2.00000 15 -31.2606 2.00000 16 -31.2606 2.00000 17 -27.1760 2.00000 18 -27.1760 2.00000 19 -27.1402 2.00000 20 -27.1402 2.00000 21 -27.0378 2.00000 22 -27.0377 2.00000 23 -26.9570 2.00000 24 -26.9570 2.00000 25 -26.8943 2.00000 26 -26.8942 2.00000 27 -26.8245 2.00000 28 -26.8245 2.00000 29 -26.4810 2.00000 30 -26.4810 2.00000 31 -26.3765 2.00000 32 -26.3765 2.00000 33 -23.8819 2.00000 34 -23.8819 2.00000 35 -23.7828 2.00000 36 -23.7828 2.00000 37 -23.6453 2.00000 38 -23.6453 2.00000 39 -23.5985 2.00000 40 -23.5978 2.00000 41 -23.5911 2.00000 42 -23.5900 2.00000 43 -23.5012 2.00000 44 -23.5010 2.00000 45 -23.4535 2.00000 46 -23.4533 2.00000 47 -23.4412 2.00000 48 -23.4404 2.00000 49 -23.4016 2.00000 50 -23.4000 2.00000 51 -23.3797 2.00000 52 -23.3796 2.00000 53 -23.3251 2.00000 54 -23.3247 2.00000 55 -23.3016 2.00000 56 -23.3016 2.00000 57 -23.2873 2.00000 58 -23.2868 2.00000 59 -23.2573 2.00000 60 -23.2566 2.00000 61 -23.2038 2.00000 62 -23.2034 2.00000 63 -23.1849 2.00000 64 -23.1847 2.00000 65 -23.1766 2.00000 66 -23.1764 2.00000 67 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2.00000 164 -15.0227 2.00000 165 -15.0104 2.00000 166 -15.0103 2.00000 167 -14.9999 2.00000 168 -14.9996 2.00000 169 -14.9975 2.00000 170 -14.9974 2.00000 171 -14.9802 2.00000 172 -14.9801 2.00000 173 -14.9603 2.00000 174 -14.9602 2.00000 175 -14.9403 2.00000 176 -14.9402 2.00000 177 -14.9246 2.00000 178 -14.9245 2.00000 179 -14.9070 2.00000 180 -14.9070 2.00000 181 -14.8815 2.00000 182 -14.8815 2.00000 183 -14.7938 2.00000 184 -14.7938 2.00000 185 -14.7625 2.00000 186 -14.7624 2.00000 187 -14.6738 2.00000 188 -14.6738 2.00000 189 -13.1527 2.00000 190 -13.1501 2.00000 191 -13.1198 2.00000 192 -13.1176 2.00000 193 -12.8800 2.00000 194 -12.8728 2.00000 195 -12.8220 2.00000 196 -12.8129 2.00000 197 -12.7304 2.00000 198 -12.7072 2.00000 199 -12.5223 2.00000 200 -12.5215 2.00000 201 -12.4178 2.00000 202 -12.4174 2.00000 203 -12.3409 2.00000 204 -12.3332 2.00000 205 -11.7937 2.00000 206 -11.7936 2.00000 207 -11.7670 2.00000 208 -11.7666 2.00000 209 -11.5635 2.00000 210 -11.5584 2.00000 211 -11.4637 2.00000 212 -11.4597 2.00000 213 -11.4077 2.00000 214 -11.4060 2.00000 215 -11.3596 2.00000 216 -11.3567 2.00000 217 -11.3481 2.00000 218 -11.3448 2.00000 219 -11.3145 2.00000 220 -11.3065 2.00000 221 -11.2873 2.00000 222 -11.2774 2.00000 223 -11.2433 2.00000 224 -11.2258 2.00000 225 -11.1765 2.00000 226 -11.1621 2.00000 227 -11.1596 2.00000 228 -11.1569 2.00000 229 -11.0848 2.00000 230 -11.0802 2.00000 231 -11.0481 2.00000 232 -11.0346 2.00000 233 -10.9982 2.00000 234 -10.9929 2.00000 235 -10.9644 2.00000 236 -10.9638 2.00000 237 -10.9502 2.00000 238 -10.9393 2.00000 239 -10.9252 2.00000 240 -10.9116 2.00000 241 -10.8541 2.00000 242 -10.8540 2.00000 243 -10.8315 2.00000 244 -10.8219 2.00000 245 -10.8061 2.00000 246 -10.8054 2.00000 247 -10.7881 2.00000 248 -10.7650 2.00000 249 -10.7583 2.00000 250 -10.7449 2.00000 251 -10.7212 2.00000 252 -10.7191 2.00000 253 -10.6586 2.00000 254 -10.6318 2.00000 255 -10.5585 2.00000 256 -10.5212 2.00000 257 -10.4660 2.00000 258 -10.4600 2.00000 259 -10.4262 2.00000 260 -10.3667 2.00000 261 -10.3517 2.00000 262 -10.3500 2.00000 263 -10.3274 2.00000 264 -10.2961 2.00000 265 -10.2771 2.00000 266 -10.2731 2.00000 267 -10.2693 2.00000 268 -10.2236 2.00000 269 -10.1233 2.00000 270 -10.1232 2.00000 271 -10.0677 2.00000 272 -10.0646 2.00000 273 -10.0159 2.00000 274 -10.0144 2.00000 275 -9.9780 2.00000 276 -9.9705 2.00000 277 -9.9376 2.00000 278 -9.9375 2.00000 279 -9.8860 2.00000 280 -9.8821 2.00000 281 -9.8604 2.00000 282 -9.8601 2.00000 283 -9.8395 2.00000 284 -9.8372 2.00000 285 -9.7631 2.00000 286 -9.7630 2.00000 287 -9.7207 2.00000 288 -9.7158 2.00000 289 -9.6111 2.00000 290 -9.6092 2.00000 291 -9.5065 2.00000 292 -9.5040 2.00000 293 -9.2025 2.00000 294 -9.2013 2.00000 295 -9.0367 2.00000 296 -9.0293 2.00000 297 -8.9014 2.00000 298 -8.8781 2.00000 299 -8.8773 2.00000 300 -8.8614 2.00000 301 -8.8197 2.00000 302 -8.7781 2.00000 303 -8.6948 2.00000 304 -8.6939 2.00000 305 -8.6557 2.00000 306 -8.6389 2.00000 307 -8.6032 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-0.000459 -0.000434 0.002258 3.05307 6.03954 15.65894 -0.009872 -0.000545 0.000865 4.65689 19.67539 9.64011 0.001413 -0.002611 -0.001610 2.90521 3.59438 18.38680 0.008979 -0.000330 0.005332 0.57395 22.46198 10.34193 -0.003017 0.000450 0.003492 5.96198 16.20425 15.57054 -0.001546 -0.002440 0.002225 6.65983 23.03423 11.25356 -0.000459 -0.000434 0.002258 -0.16432 14.94726 14.53807 0.005591 -0.005283 0.001033 1.99851 18.77250 15.65894 -0.009872 -0.000545 0.000865 5.71145 6.94244 9.64011 0.001413 -0.002611 -0.001610 1.85065 16.32733 18.38680 0.008979 -0.000330 0.005332 4.72325 11.83346 19.86531 -0.001843 -0.001408 -0.001699 7.01654 3.47129 15.57054 -0.001546 -0.002440 0.002225 0.89023 2.21431 14.53807 0.005591 -0.005283 0.001033 3.66869 24.56642 19.86531 -0.001843 -0.001408 -0.001699 ----------------------------------------------------------------------------------- total drift: 0.002888 -0.022686 0.028996 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4437441174 eV energy without entropy= -1372.4437441174 energy(sigma->0) = -1372.44374412 d Force = 0.8103505E-03[ 0.584E-03, 0.104E-02] d Energy = 0.8687766E-03-0.584E-04 d Force = 0.7028931E+01[ 0.703E+01, 0.703E+01] d Ewald = 0.7028932E+01-0.195E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000869 1 .order -0.000810 -0.001037 -0.000584 (g-gl).g = 0.241E-02 g.g = 0.252E-02 gl.gl = 0.280E-02 g(Force) = 0.252E-02 g(Stress)= 0.000E+00 ortho = 0.286E-03 gamma = 0.86097 trial = 0.37466 opt step = 0.59188 (harmonic = 0.85737) maximal distance =0.00162050 next E = -1372.443925 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3910475E-03 (-0.6530053E-02) number of electron 1119.9999975 magnetization augmentation part 70.0685351 magnetization free energy = -0.135173729943E+04 energy without entropy= -0.135173729943E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1329723E-03 (-0.1627186E-03) number of electron 1119.9999975 magnetization augmentation part 70.0690456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9147 0.9147 free energy = -0.135173743240E+04 energy without entropy= -0.135173743240E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.8560819E-05 (-0.3788719E-05) number of electron 1119.9999975 magnetization augmentation part 70.0690456 magnetization free energy = -0.135173742384E+04 energy without entropy= -0.135173742384E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3356 2 -42.7019 3 -43.3356 4 -42.7476 5 -42.8617 6 -42.8449 7 -42.6816 8 -42.7019 9 -42.5657 10 -42.7476 11 -42.8617 12 -42.8964 13 -42.8449 14 -42.6816 15 -42.5657 16 -42.8964 17 -98.0419 18 -98.7339 19 -98.6981 20 -98.1336 21 -98.0419 22 -98.4919 23 -98.7560 24 -98.7339 25 -98.6981 26 -98.1336 27 -98.6013 28 -98.4919 29 -98.7560 30 -98.4708 31 -98.6013 32 -98.4708 33 -77.6497 34 -77.8637 35 -77.8642 36 -77.1852 37 -78.8272 38 -77.6497 39 -78.0643 40 -78.4311 41 -78.2440 42 -78.4302 43 -77.6708 44 -78.2452 45 -78.3417 46 -77.4549 47 -78.3284 48 -78.0072 49 -77.9606 50 -77.8637 51 -78.2305 52 -78.3265 53 -77.8642 54 -78.1458 55 -78.5183 56 -78.2757 57 -78.2872 58 -77.8041 59 -77.1852 60 -77.8066 61 -78.0719 62 -78.5276 63 -78.5735 64 -78.8384 65 -78.6388 66 -78.8158 67 -78.4176 68 -78.1734 69 -78.8272 70 -78.7403 71 -79.1578 72 -78.5484 73 -78.6691 74 -78.8740 75 -78.1816 76 -78.0643 77 -78.4311 78 -78.0627 79 -78.2440 80 -78.4302 81 -77.6708 82 -78.2377 83 -78.2452 84 -78.3417 85 -77.4549 86 -78.1117 87 -78.3284 88 -78.0072 89 -77.9606 90 -78.1078 91 -78.2305 92 -78.3265 93 -78.0830 94 -78.1458 95 -78.5183 96 -78.1751 97 -78.2757 98 -78.2872 99 -77.8041 100 -78.1079 101 -77.8066 102 -78.0719 103 -77.8172 104 -78.5276 105 -78.8214 106 -78.1410 107 -78.8783 108 -78.5735 109 -78.8384 110 -78.6388 111 -78.7228 112 -78.8158 113 -78.4176 114 -78.1734 115 -78.8007 116 -78.7403 117 -79.1578 118 -79.2133 119 -78.5484 120 -78.6691 121 -78.8740 122 -78.6524 123 -78.1816 124 -78.5783 125 -78.0627 126 -78.2377 127 -78.1117 128 -78.1078 129 -78.0830 130 -78.1751 131 -78.1079 132 -77.8172 133 -78.8214 134 -78.1410 135 -78.8783 136 -78.7228 137 -78.8007 138 -79.2133 139 -78.6524 140 -78.5783 141 -42.5884 142 -42.1238 143 -41.8546 144 -42.1884 145 -41.8440 146 -42.1192 147 -41.4623 148 -41.5852 149 -42.3582 150 -42.4310 151 -41.9433 152 -41.8501 153 -41.7848 154 -42.2064 155 -41.7707 156 -41.2754 157 -42.5884 158 -42.0128 159 -42.3746 160 -42.1238 161 -42.0359 162 -42.4077 163 -41.5672 164 -42.1231 165 -42.8484 166 -42.1162 167 -42.0804 168 -41.7959 169 -41.6495 170 -42.3070 171 -41.8546 172 -42.6136 173 -42.1884 174 -42.2441 175 -41.3490 176 -43.0336 177 -41.5870 178 -40.8982 179 -41.8440 180 -42.1192 181 -41.4623 182 -41.8054 183 -41.5852 184 -42.3582 185 -42.4310 186 -42.3003 187 -41.9433 188 -41.8501 189 -41.7848 190 -42.1718 191 -42.2064 192 -41.7707 193 -41.2754 194 -41.7054 195 -42.0128 196 -42.3746 197 -42.6898 198 -42.0359 199 -42.4077 200 -42.8243 201 -41.5672 202 -42.1231 203 -42.8484 204 -42.2006 205 -42.1162 206 -42.0804 207 -41.7959 208 -41.9196 209 -41.6495 210 -42.1969 211 -42.3070 212 -42.1812 213 -42.6136 214 -42.2441 215 -41.3490 216 -43.0336 217 -41.5870 218 -40.8982 219 -41.8054 220 -42.3003 221 -42.1718 222 -41.7054 223 -42.6898 224 -42.8243 225 -42.2006 226 -41.9196 227 -42.1969 228 -42.1812 229 -39.1562 230 -38.5401 231 -38.7480 232 -38.6757 233 -38.8266 234 -39.1562 235 -38.9857 236 -38.5401 237 -38.7653 238 -38.7480 239 -38.6757 240 -38.8266 241 -38.7983 242 -38.9857 243 -38.7653 244 -38.7983 245 -96.5099 246 -96.3274 247 -97.0209 248 -96.6667 249 -96.7300 250 -96.5099 251 -97.3690 252 -96.3274 253 -97.2477 254 -97.0209 255 -96.6667 256 -96.7300 257 -96.1772 258 -97.3690 259 -97.2477 260 -96.1772 E-fermi : -3.4421 XC(G=0): -4.1941 alpha+bet : -3.4415 Fermi energy: -3.4420901932 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8627 2.00000 2 -31.8627 2.00000 3 -31.7072 2.00000 4 -31.7072 2.00000 5 -31.5544 2.00000 6 -31.5544 2.00000 7 -31.5250 2.00000 8 -31.5250 2.00000 9 -31.4997 2.00000 10 -31.4997 2.00000 11 -31.4754 2.00000 12 -31.4754 2.00000 13 -31.3947 2.00000 14 -31.3947 2.00000 15 -31.2608 2.00000 16 -31.2608 2.00000 17 -27.1776 2.00000 18 -27.1776 2.00000 19 -27.1403 2.00000 20 -27.1403 2.00000 21 -27.0366 2.00000 22 -27.0366 2.00000 23 -26.9561 2.00000 24 -26.9561 2.00000 25 -26.8935 2.00000 26 -26.8935 2.00000 27 -26.8237 2.00000 28 -26.8237 2.00000 29 -26.4793 2.00000 30 -26.4793 2.00000 31 -26.3760 2.00000 32 -26.3760 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131 -16.3882 2.00000 132 -16.3882 2.00000 133 -16.2545 2.00000 134 -16.2544 2.00000 135 -16.1740 2.00000 136 -16.1740 2.00000 137 -15.9278 2.00000 138 -15.9277 2.00000 139 -15.8020 2.00000 140 -15.8020 2.00000 141 -15.4240 2.00000 142 -15.4240 2.00000 143 -15.2994 2.00000 144 -15.2993 2.00000 145 -15.2700 2.00000 146 -15.2699 2.00000 147 -15.2395 2.00000 148 -15.2393 2.00000 149 -15.2071 2.00000 150 -15.2070 2.00000 151 -15.1809 2.00000 152 -15.1808 2.00000 153 -15.1430 2.00000 154 -15.1430 2.00000 155 -15.0986 2.00000 156 -15.0985 2.00000 157 -15.0561 2.00000 158 -15.0561 2.00000 159 -15.0461 2.00000 160 -15.0460 2.00000 161 -15.0402 2.00000 162 -15.0401 2.00000 163 -15.0227 2.00000 164 -15.0227 2.00000 165 -15.0102 2.00000 166 -15.0101 2.00000 167 -14.9999 2.00000 168 -14.9997 2.00000 169 -14.9976 2.00000 170 -14.9974 2.00000 171 -14.9801 2.00000 172 -14.9801 2.00000 173 -14.9605 2.00000 174 -14.9605 2.00000 175 -14.9401 2.00000 176 -14.9400 2.00000 177 -14.9248 2.00000 178 -14.9247 2.00000 179 -14.9072 2.00000 180 -14.9072 2.00000 181 -14.8817 2.00000 182 -14.8817 2.00000 183 -14.7940 2.00000 184 -14.7940 2.00000 185 -14.7628 2.00000 186 -14.7627 2.00000 187 -14.6741 2.00000 188 -14.6741 2.00000 189 -13.1535 2.00000 190 -13.1508 2.00000 191 -13.1202 2.00000 192 -13.1179 2.00000 193 -12.8803 2.00000 194 -12.8729 2.00000 195 -12.8228 2.00000 196 -12.8138 2.00000 197 -12.7310 2.00000 198 -12.7077 2.00000 199 -12.5226 2.00000 200 -12.5219 2.00000 201 -12.4189 2.00000 202 -12.4185 2.00000 203 -12.3423 2.00000 204 -12.3345 2.00000 205 -11.7947 2.00000 206 -11.7946 2.00000 207 -11.7663 2.00000 208 -11.7659 2.00000 209 -11.5639 2.00000 210 -11.5588 2.00000 211 -11.4635 2.00000 212 -11.4595 2.00000 213 -11.4080 2.00000 214 -11.4063 2.00000 215 -11.3600 2.00000 216 -11.3570 2.00000 217 -11.3485 2.00000 218 -11.3452 2.00000 219 -11.3150 2.00000 220 -11.3070 2.00000 221 -11.2876 2.00000 222 -11.2777 2.00000 223 -11.2435 2.00000 224 -11.2261 2.00000 225 -11.1766 2.00000 226 -11.1623 2.00000 227 -11.1598 2.00000 228 -11.1571 2.00000 229 -11.0852 2.00000 230 -11.0806 2.00000 231 -11.0479 2.00000 232 -11.0344 2.00000 233 -10.9983 2.00000 234 -10.9930 2.00000 235 -10.9647 2.00000 236 -10.9641 2.00000 237 -10.9503 2.00000 238 -10.9394 2.00000 239 -10.9253 2.00000 240 -10.9116 2.00000 241 -10.8544 2.00000 242 -10.8543 2.00000 243 -10.8313 2.00000 244 -10.8219 2.00000 245 -10.8060 2.00000 246 -10.8052 2.00000 247 -10.7882 2.00000 248 -10.7651 2.00000 249 -10.7584 2.00000 250 -10.7450 2.00000 251 -10.7215 2.00000 252 -10.7195 2.00000 253 -10.6587 2.00000 254 -10.6319 2.00000 255 -10.5583 2.00000 256 -10.5207 2.00000 257 -10.4666 2.00000 258 -10.4596 2.00000 259 -10.4261 2.00000 260 -10.3667 2.00000 261 -10.3518 2.00000 262 -10.3500 2.00000 263 -10.3273 2.00000 264 -10.2964 2.00000 265 -10.2774 2.00000 266 -10.2735 2.00000 267 -10.2697 2.00000 268 -10.2242 2.00000 269 -10.1237 2.00000 270 -10.1236 2.00000 271 -10.0675 2.00000 272 -10.0644 2.00000 273 -10.0160 2.00000 274 -10.0146 2.00000 275 -9.9785 2.00000 276 -9.9709 2.00000 277 -9.9377 2.00000 278 -9.9377 2.00000 279 -9.8859 2.00000 280 -9.8821 2.00000 281 -9.8604 2.00000 282 -9.8601 2.00000 283 -9.8400 2.00000 284 -9.8377 2.00000 285 -9.7637 2.00000 286 -9.7636 2.00000 287 -9.7208 2.00000 288 -9.7159 2.00000 289 -9.6109 2.00000 290 -9.6091 2.00000 291 -9.5068 2.00000 292 -9.5043 2.00000 293 -9.2025 2.00000 294 -9.2014 2.00000 295 -9.0377 2.00000 296 -9.0304 2.00000 297 -8.9015 2.00000 298 -8.8787 2.00000 299 -8.8778 2.00000 300 -8.8617 2.00000 301 -8.8186 2.00000 302 -8.7773 2.00000 303 -8.6949 2.00000 304 -8.6940 2.00000 305 -8.6564 2.00000 306 -8.6399 2.00000 307 -8.6023 2.00000 308 -8.5998 2.00000 309 -8.5635 2.00000 310 -8.5394 2.00000 311 -8.4838 2.00000 312 -8.4836 2.00000 313 -8.4594 2.00000 314 -8.4500 2.00000 315 -8.4420 2.00000 316 -8.4401 2.00000 317 -8.3438 2.00000 318 -8.3404 2.00000 319 -8.2750 2.00000 320 -8.2705 2.00000 321 -8.2389 2.00000 322 -8.2277 2.00000 323 -8.1926 2.00000 324 -8.1644 2.00000 325 -8.1302 2.00000 326 -8.1176 2.00000 327 -8.0905 2.00000 328 -8.0840 2.00000 329 -8.0823 2.00000 330 -8.0517 2.00000 331 -8.0392 2.00000 332 -8.0376 2.00000 333 -7.9718 2.00000 334 -7.9610 2.00000 335 -7.4716 2.00000 336 -7.4680 2.00000 337 -7.4463 2.00000 338 -7.4446 2.00000 339 -7.4228 2.00000 340 -7.4101 2.00000 341 -7.3786 2.00000 342 -7.3743 2.00000 343 -7.2414 2.00000 344 -7.2396 2.00000 345 -7.2365 2.00000 346 -7.2121 2.00000 347 -7.1990 2.00000 348 -7.1922 2.00000 349 -7.1696 2.00000 350 -7.1648 2.00000 351 -7.1570 2.00000 352 -7.1473 2.00000 353 -7.1108 2.00000 354 -7.1095 2.00000 355 -7.1029 2.00000 356 -7.1019 2.00000 357 -7.0779 2.00000 358 -7.0681 2.00000 359 -7.0437 2.00000 360 -7.0371 2.00000 361 -6.9996 2.00000 362 -6.9939 2.00000 363 -6.9742 2.00000 364 -6.9616 2.00000 365 -6.9011 2.00000 366 -6.8950 2.00000 367 -6.8557 2.00000 368 -6.8532 2.00000 369 -6.8390 2.00000 370 -6.8376 2.00000 371 -6.7979 2.00000 372 -6.7860 2.00000 373 -6.7794 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-0.000801 -0.001188 0.002492 -0.16420 14.94698 14.53816 0.005563 -0.004907 0.000569 1.99850 18.77253 15.65879 -0.009944 -0.000724 0.000632 5.71146 6.94232 9.64014 0.001530 -0.002108 -0.001014 1.85097 16.32752 18.38688 0.008541 -0.000067 0.005213 4.72309 11.83309 19.86563 -0.002199 -0.001150 -0.001402 7.01649 3.47114 15.57053 -0.001509 -0.002266 0.001544 0.89035 2.21403 14.53816 0.005563 -0.004907 0.000569 3.66853 24.56604 19.86563 -0.002199 -0.001150 -0.001402 ----------------------------------------------------------------------------------- total drift: -0.000032 -0.022817 0.041400 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4440715844 eV energy without entropy= -1372.4440715844 energy(sigma->0) = -1372.44407158 d Force = 0.2995870E-03[ 0.261E-03, 0.338E-03] d Energy = 0.3274670E-03-0.279E-04 d Force = 0.4077266E+01[ 0.408E+01, 0.408E+01] d Ewald = 0.4077265E+01 0.115E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.1808089E-03 (-0.2578618E-01) number of electron 1119.9999975 magnetization augmentation part 70.0665243 magnetization free energy = -0.135173761321E+04 energy without entropy= -0.135173761321E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5037529E-03 (-0.6054797E-03) number of electron 1119.9999975 magnetization augmentation part 70.0674278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 0.9255 free energy = -0.135173811696E+04 energy without entropy= -0.135173811696E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2959704E-04 (-0.1567568E-04) number of electron 1119.9999975 magnetization augmentation part 70.0670187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 1.0724 1.7232 free energy = -0.135173808737E+04 energy without entropy= -0.135173808737E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.9340947E-05 (-0.1095062E-04) number of electron 1119.9999975 magnetization augmentation part 70.0667221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3404 2.1566 0.9323 0.9323 free energy = -0.135173807803E+04 energy without entropy= -0.135173807803E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.8155766E-06 (-0.1596352E-05) number of electron 1119.9999975 magnetization augmentation part 70.0667221 magnetization free energy = -0.135173807721E+04 energy without entropy= -0.135173807721E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3388 2 -42.7029 3 -43.3388 4 -42.7473 5 -42.8637 6 -42.8441 7 -42.6846 8 -42.7029 9 -42.5668 10 -42.7473 11 -42.8637 12 -42.8971 13 -42.8441 14 -42.6846 15 -42.5668 16 -42.8971 17 -98.0456 18 -98.7340 19 -98.7008 20 -98.1354 21 -98.0456 22 -98.4941 23 -98.7576 24 -98.7340 25 -98.7008 26 -98.1354 27 -98.6010 28 -98.4941 29 -98.7576 30 -98.4715 31 -98.6010 32 -98.4715 33 -77.6523 34 -77.8716 35 -77.8667 36 -77.1854 37 -78.8298 38 -77.6523 39 -78.0674 40 -78.4355 41 -78.2443 42 -78.4341 43 -77.6726 44 -78.2446 45 -78.3435 46 -77.4517 47 -78.3267 48 -78.0067 49 -77.9637 50 -77.8716 51 -78.2314 52 -78.3312 53 -77.8667 54 -78.1461 55 -78.5203 56 -78.2784 57 -78.2888 58 -77.8056 59 -77.1854 60 -77.8084 61 -78.0695 62 -78.5309 63 -78.5745 64 -78.8407 65 -78.6401 66 -78.8150 67 -78.4156 68 -78.1698 69 -78.8298 70 -78.7386 71 -79.1611 72 -78.5484 73 -78.6710 74 -78.8764 75 -78.1816 76 -78.0674 77 -78.4355 78 -78.0636 79 -78.2443 80 -78.4341 81 -77.6726 82 -78.2368 83 -78.2446 84 -78.3435 85 -77.4517 86 -78.1109 87 -78.3267 88 -78.0067 89 -77.9637 90 -78.1045 91 -78.2314 92 -78.3312 93 -78.0848 94 -78.1461 95 -78.5203 96 -78.1748 97 -78.2784 98 -78.2888 99 -77.8056 100 -78.1099 101 -77.8084 102 -78.0695 103 -77.8163 104 -78.5309 105 -78.8235 106 -78.1389 107 -78.8789 108 -78.5745 109 -78.8407 110 -78.6401 111 -78.7236 112 -78.8150 113 -78.4156 114 -78.1698 115 -78.8000 116 -78.7386 117 -79.1611 118 -79.2122 119 -78.5484 120 -78.6710 121 -78.8764 122 -78.6499 123 -78.1816 124 -78.5766 125 -78.0636 126 -78.2368 127 -78.1109 128 -78.1045 129 -78.0848 130 -78.1748 131 -78.1099 132 -77.8163 133 -78.8235 134 -78.1389 135 -78.8789 136 -78.7236 137 -78.8000 138 -79.2122 139 -78.6499 140 -78.5766 141 -42.5877 142 -42.1262 143 -41.8568 144 -42.1929 145 -41.8430 146 -42.1228 147 -41.4635 148 -41.5879 149 -42.3597 150 -42.4322 151 -41.9417 152 -41.8472 153 -41.7782 154 -42.2083 155 -41.7670 156 -41.2757 157 -42.5877 158 -42.0120 159 -42.3779 160 -42.1262 161 -42.0333 162 -42.4095 163 -41.5680 164 -42.1256 165 -42.8540 166 -42.1154 167 -42.0818 168 -41.7976 169 -41.6491 170 -42.3069 171 -41.8568 172 -42.6144 173 -42.1929 174 -42.2481 175 -41.3493 176 -43.0342 177 -41.5854 178 -40.9006 179 -41.8430 180 -42.1228 181 -41.4635 182 -41.8067 183 -41.5879 184 -42.3597 185 -42.4322 186 -42.3021 187 -41.9417 188 -41.8472 189 -41.7782 190 -42.1716 191 -42.2083 192 -41.7670 193 -41.2757 194 -41.7045 195 -42.0120 196 -42.3779 197 -42.6887 198 -42.0333 199 -42.4095 200 -42.8232 201 -41.5680 202 -42.1256 203 -42.8540 204 -42.1976 205 -42.1154 206 -42.0818 207 -41.7976 208 -41.9154 209 -41.6491 210 -42.1954 211 -42.3069 212 -42.1786 213 -42.6144 214 -42.2481 215 -41.3493 216 -43.0342 217 -41.5854 218 -40.9006 219 -41.8067 220 -42.3021 221 -42.1716 222 -41.7045 223 -42.6887 224 -42.8232 225 -42.1976 226 -41.9154 227 -42.1954 228 -42.1786 229 -39.1566 230 -38.5409 231 -38.7486 232 -38.6764 233 -38.8251 234 -39.1566 235 -38.9869 236 -38.5409 237 -38.7657 238 -38.7486 239 -38.6764 240 -38.8251 241 -38.7976 242 -38.9869 243 -38.7657 244 -38.7976 245 -96.5108 246 -96.3279 247 -97.0210 248 -96.6674 249 -96.7291 250 -96.5108 251 -97.3694 252 -96.3279 253 -97.2498 254 -97.0210 255 -96.6674 256 -96.7291 257 -96.1757 258 -97.3694 259 -97.2498 260 -96.1757 E-fermi : -3.4435 XC(G=0): -4.1947 alpha+bet : -3.4415 Fermi energy: -3.4434911998 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8631 2.00000 2 -31.8631 2.00000 3 -31.7083 2.00000 4 -31.7083 2.00000 5 -31.5529 2.00000 6 -31.5529 2.00000 7 -31.5244 2.00000 8 -31.5244 2.00000 9 -31.5002 2.00000 10 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0.007218 -0.022524 0.033618 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4443371060 eV energy without entropy= -1372.4443371060 energy(sigma->0) = -1372.44433711 d Force = 0.2650539E-03[ 0.871E-05, 0.521E-03] d Energy = 0.2655216E-03-0.468E-06 d Force = 0.8158897E+01[ 0.816E+01, 0.816E+01] d Ewald = 0.8158897E+01 0.463E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.6506843E-03 (-0.1059999E-01) number of electron 1119.9999975 magnetization augmentation part 70.0666834 magnetization free energy = -0.135173872871E+04 energy without entropy= -0.135173872871E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2306927E-03 (-0.2538410E-03) number of electron 1119.9999975 magnetization augmentation part 70.0665499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9715 0.9715 free energy = -0.135173895940E+04 energy without entropy= -0.135173895940E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1261852E-04 (-0.4559402E-05) number of electron 1119.9999975 magnetization augmentation part 70.0666615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 1.0437 1.7631 free energy = -0.135173894678E+04 energy without entropy= -0.135173894678E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.1699314E-05 (-0.3666150E-05) number of electron 1119.9999975 magnetization augmentation part 70.0666615 magnetization free energy = -0.135173894508E+04 energy without entropy= -0.135173894508E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3395 2 -42.7030 3 -43.3395 4 -42.7474 5 -42.8643 6 -42.8442 7 -42.6847 8 -42.7030 9 -42.5670 10 -42.7474 11 -42.8643 12 -42.8969 13 -42.8442 14 -42.6847 15 -42.5670 16 -42.8969 17 -98.0461 18 -98.7342 19 -98.7008 20 -98.1353 21 -98.0461 22 -98.4941 23 -98.7587 24 -98.7342 25 -98.7008 26 -98.1353 27 -98.6007 28 -98.4941 29 -98.7587 30 -98.4714 31 -98.6007 32 -98.4714 33 -77.6527 34 -77.8709 35 -77.8687 36 -77.1870 37 -78.8301 38 -77.6527 39 -78.0671 40 -78.4347 41 -78.2447 42 -78.4341 43 -77.6711 44 -78.2433 45 -78.3421 46 -77.4556 47 -78.3284 48 -78.0076 49 -77.9617 50 -77.8709 51 -78.2319 52 -78.3317 53 -77.8687 54 -78.1453 55 -78.5206 56 -78.2778 57 -78.2900 58 -77.8059 59 -77.1870 60 -77.8090 61 -78.0731 62 -78.5318 63 -78.5748 64 -78.8414 65 -78.6415 66 -78.8148 67 -78.4152 68 -78.1665 69 -78.8301 70 -78.7372 71 -79.1615 72 -78.5481 73 -78.6714 74 -78.8777 75 -78.1816 76 -78.0671 77 -78.4347 78 -78.0640 79 -78.2447 80 -78.4341 81 -77.6711 82 -78.2365 83 -78.2433 84 -78.3421 85 -77.4556 86 -78.1122 87 -78.3284 88 -78.0076 89 -77.9617 90 -78.1043 91 -78.2319 92 -78.3317 93 -78.0839 94 -78.1453 95 -78.5206 96 -78.1750 97 -78.2778 98 -78.2900 99 -77.8059 100 -78.1085 101 -77.8090 102 -78.0731 103 -77.8168 104 -78.5318 105 -78.8237 106 -78.1380 107 -78.8810 108 -78.5748 109 -78.8414 110 -78.6415 111 -78.7238 112 -78.8148 113 -78.4152 114 -78.1665 115 -78.7991 116 -78.7372 117 -79.1615 118 -79.2117 119 -78.5481 120 -78.6714 121 -78.8777 122 -78.6488 123 -78.1816 124 -78.5762 125 -78.0640 126 -78.2365 127 -78.1122 128 -78.1043 129 -78.0839 130 -78.1750 131 -78.1085 132 -77.8168 133 -78.8237 134 -78.1380 135 -78.8810 136 -78.7238 137 -78.7991 138 -79.2117 139 -78.6488 140 -78.5762 141 -42.5885 142 -42.1248 143 -41.8572 144 -42.1915 145 -41.8432 146 -42.1229 147 -41.4650 148 -41.5886 149 -42.3603 150 -42.4328 151 -41.9410 152 -41.8480 153 -41.7771 154 -42.2075 155 -41.7660 156 -41.2732 157 -42.5885 158 -42.0101 159 -42.3777 160 -42.1248 161 -42.0310 162 -42.4101 163 -41.5674 164 -42.1252 165 -42.8529 166 -42.1150 167 -42.0814 168 -41.7997 169 -41.6493 170 -42.3067 171 -41.8572 172 -42.6161 173 -42.1915 174 -42.2492 175 -41.3479 176 -43.0344 177 -41.5834 178 -40.9052 179 -41.8432 180 -42.1229 181 -41.4650 182 -41.8087 183 -41.5886 184 -42.3603 185 -42.4328 186 -42.3030 187 -41.9410 188 -41.8480 189 -41.7771 190 -42.1699 191 -42.2075 192 -41.7660 193 -41.2732 194 -41.6999 195 -42.0101 196 -42.3777 197 -42.6891 198 -42.0310 199 -42.4101 200 -42.8235 201 -41.5674 202 -42.1252 203 -42.8529 204 -42.1969 205 -42.1150 206 -42.0814 207 -41.7997 208 -41.9124 209 -41.6493 210 -42.1947 211 -42.3067 212 -42.1789 213 -42.6161 214 -42.2492 215 -41.3479 216 -43.0344 217 -41.5834 218 -40.9052 219 -41.8087 220 -42.3030 221 -42.1699 222 -41.6999 223 -42.6891 224 -42.8235 225 -42.1969 226 -41.9124 227 -42.1947 228 -42.1789 229 -39.1569 230 -38.5411 231 -38.7488 232 -38.6767 233 -38.8253 234 -39.1569 235 -38.9874 236 -38.5411 237 -38.7660 238 -38.7488 239 -38.6767 240 -38.8253 241 -38.7975 242 -38.9874 243 -38.7660 244 -38.7975 245 -96.5112 246 -96.3280 247 -97.0212 248 -96.6673 249 -96.7279 250 -96.5112 251 -97.3700 252 -96.3280 253 -97.2504 254 -97.0212 255 -96.6673 256 -96.7279 257 -96.1760 258 -97.3700 259 -97.2504 260 -96.1760 E-fermi : -3.4432 XC(G=0): -4.1926 alpha+bet : -3.4415 Fermi energy: -3.4432205695 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8634 2.00000 2 -31.8634 2.00000 3 -31.7088 2.00000 4 -31.7088 2.00000 5 -31.5531 2.00000 6 -31.5531 2.00000 7 -31.5242 2.00000 8 -31.5242 2.00000 9 -31.5005 2.00000 10 -31.5005 2.00000 11 -31.4762 2.00000 12 -31.4762 2.00000 13 -31.3957 2.00000 14 -31.3957 2.00000 15 -31.2619 2.00000 16 -31.2619 2.00000 17 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2.00000 259 -10.4256 2.00000 260 -10.3664 2.00000 261 -10.3526 2.00000 262 -10.3498 2.00000 263 -10.3275 2.00000 264 -10.2974 2.00000 265 -10.2791 2.00000 266 -10.2756 2.00000 267 -10.2717 2.00000 268 -10.2260 2.00000 269 -10.1256 2.00000 270 -10.1256 2.00000 271 -10.0666 2.00000 272 -10.0634 2.00000 273 -10.0164 2.00000 274 -10.0150 2.00000 275 -9.9808 2.00000 276 -9.9730 2.00000 277 -9.9400 2.00000 278 -9.9400 2.00000 279 -9.8861 2.00000 280 -9.8824 2.00000 281 -9.8609 2.00000 282 -9.8605 2.00000 283 -9.8422 2.00000 284 -9.8399 2.00000 285 -9.7651 2.00000 286 -9.7650 2.00000 287 -9.7210 2.00000 288 -9.7162 2.00000 289 -9.6099 2.00000 290 -9.6081 2.00000 291 -9.5076 2.00000 292 -9.5051 2.00000 293 -9.2033 2.00000 294 -9.2022 2.00000 295 -9.0409 2.00000 296 -9.0337 2.00000 297 -8.9012 2.00000 298 -8.8815 2.00000 299 -8.8806 2.00000 300 -8.8615 2.00000 301 -8.8162 2.00000 302 -8.7756 2.00000 303 -8.6961 2.00000 304 -8.6958 2.00000 305 -8.6589 2.00000 306 -8.6432 2.00000 307 -8.6003 2.00000 308 -8.5974 2.00000 309 -8.5630 2.00000 310 -8.5395 2.00000 311 -8.4809 2.00000 312 -8.4808 2.00000 313 -8.4608 2.00000 314 -8.4520 2.00000 315 -8.4426 2.00000 316 -8.4394 2.00000 317 -8.3460 2.00000 318 -8.3425 2.00000 319 -8.2746 2.00000 320 -8.2706 2.00000 321 -8.2377 2.00000 322 -8.2282 2.00000 323 -8.1930 2.00000 324 -8.1643 2.00000 325 -8.1332 2.00000 326 -8.1203 2.00000 327 -8.0924 2.00000 328 -8.0882 2.00000 329 -8.0807 2.00000 330 -8.0485 2.00000 331 -8.0330 2.00000 332 -8.0317 2.00000 333 -7.9771 2.00000 334 -7.9662 2.00000 335 -7.4719 2.00000 336 -7.4686 2.00000 337 -7.4467 2.00000 338 -7.4445 2.00000 339 -7.4239 2.00000 340 -7.4101 2.00000 341 -7.3779 2.00000 342 -7.3738 2.00000 343 -7.2420 2.00000 344 -7.2405 2.00000 345 -7.2370 2.00000 346 -7.2129 2.00000 347 -7.1981 2.00000 348 -7.1917 2.00000 349 -7.1709 2.00000 350 -7.1657 2.00000 351 -7.1575 2.00000 352 -7.1475 2.00000 353 -7.1121 2.00000 354 -7.1110 2.00000 355 -7.1040 2.00000 356 -7.1030 2.00000 357 -7.0794 2.00000 358 -7.0695 2.00000 359 -7.0459 2.00000 360 -7.0393 2.00000 361 -7.0003 2.00000 362 -6.9950 2.00000 363 -6.9746 2.00000 364 -6.9621 2.00000 365 -6.9013 2.00000 366 -6.8955 2.00000 367 -6.8559 2.00000 368 -6.8545 2.00000 369 -6.8398 2.00000 370 -6.8378 2.00000 371 -6.7989 2.00000 372 -6.7861 2.00000 373 -6.7793 2.00000 374 -6.7670 2.00000 375 -6.7196 2.00000 376 -6.7135 2.00000 377 -6.6916 2.00000 378 -6.6826 2.00000 379 -6.6763 2.00000 380 -6.6650 2.00000 381 -6.6619 2.00000 382 -6.6435 2.00000 383 -6.6392 2.00000 384 -6.6288 2.00000 385 -6.6202 2.00000 386 -6.6149 2.00000 387 -6.6072 2.00000 388 -6.5945 2.00000 389 -6.5763 2.00000 390 -6.5473 2.00000 391 -6.5288 2.00000 392 -6.5228 2.00000 393 -6.4914 2.00000 394 -6.4822 2.00000 395 -6.4536 2.00000 396 -6.4419 2.00000 397 -6.4260 2.00000 398 -6.4142 2.00000 399 -6.4055 2.00000 400 -6.4009 2.00000 401 -6.3717 2.00000 402 -6.3558 2.00000 403 -6.3305 2.00000 404 -6.3304 2.00000 405 -6.2968 2.00000 406 -6.2945 2.00000 407 -6.2676 2.00000 408 -6.2631 2.00000 409 -6.2297 2.00000 410 -6.2245 2.00000 411 -6.1713 2.00000 412 -6.1558 2.00000 413 -6.1342 2.00000 414 -6.1293 2.00000 415 -6.0613 2.00000 416 -6.0594 2.00000 417 -6.0428 2.00000 418 -6.0295 2.00000 419 -6.0038 2.00000 420 -6.0023 2.00000 421 -5.9657 2.00000 422 -5.9654 2.00000 423 -5.9334 2.00000 424 -5.9263 2.00000 425 -5.9011 2.00000 426 -5.9000 2.00000 427 -5.8910 2.00000 428 -5.8888 2.00000 429 -5.8666 2.00000 430 -5.8647 2.00000 431 -5.8588 2.00000 432 -5.8576 2.00000 433 -5.8417 2.00000 434 -5.8388 2.00000 435 -5.8200 2.00000 436 -5.8166 2.00000 437 -5.8059 2.00000 438 -5.8021 2.00000 439 -5.7503 2.00000 440 -5.7499 2.00000 441 -5.7025 2.00000 442 -5.6907 2.00000 443 -5.6737 2.00000 444 -5.6693 2.00000 445 -5.5851 2.00000 446 -5.5833 2.00000 447 -5.5723 2.00000 448 -5.5685 2.00000 449 -5.4649 2.00000 450 -5.4611 2.00000 451 -5.4389 2.00000 452 -5.4370 2.00000 453 -5.4365 2.00000 454 -5.4304 2.00000 455 -5.4300 2.00000 456 -5.4221 2.00000 457 -5.3999 2.00000 458 -5.3974 2.00000 459 -5.2512 2.00000 460 -5.2365 2.00000 461 -5.1830 2.00000 462 -5.1829 2.00000 463 -5.1744 2.00000 464 -5.1722 2.00000 465 -5.1567 2.00000 466 -5.1520 2.00000 467 -5.1315 2.00000 468 -5.1294 2.00000 469 -5.0746 2.00000 470 -5.0720 2.00000 471 -5.0680 2.00000 472 -5.0628 2.00000 473 -5.0229 2.00000 474 -5.0212 2.00000 475 -4.9612 2.00000 476 -4.9560 2.00000 477 -4.9333 2.00000 478 -4.9313 2.00000 479 -4.9032 2.00000 480 -4.9024 2.00000 481 -4.8646 2.00000 482 -4.8582 2.00000 483 -4.8556 2.00000 484 -4.8469 2.00000 485 -4.8251 2.00000 486 -4.8208 2.00000 487 -4.8099 2.00000 488 -4.8060 2.00000 489 -4.7967 2.00000 490 -4.7897 2.00000 491 -4.7817 2.00000 492 -4.7777 2.00000 493 -4.7396 2.00000 494 -4.7390 2.00000 495 -4.7166 2.00000 496 -4.7138 2.00000 497 -4.6823 2.00000 498 -4.6803 2.00000 499 -4.6516 2.00000 500 -4.6506 2.00000 501 -4.6302 2.00000 502 -4.6196 2.00000 503 -4.6108 2.00000 504 -4.6051 2.00000 505 -4.5937 2.00000 506 -4.5872 2.00000 507 -4.5656 2.00000 508 -4.5527 2.00000 509 -4.5496 2.00000 510 -4.5479 2.00000 511 -4.5386 2.00000 512 -4.5338 2.00000 513 -4.5275 2.00000 514 -4.5246 2.00000 515 -4.5101 2.00000 516 -4.5036 2.00000 517 -4.4634 2.00000 518 -4.4622 2.00000 519 -4.4465 2.00000 520 -4.4464 2.00000 521 -4.4183 2.00000 522 -4.4174 2.00000 523 -4.4120 2.00000 524 -4.4088 2.00000 525 -4.4007 2.00000 526 -4.3998 2.00000 527 -4.3902 2.00000 528 -4.3901 2.00000 529 -4.3689 2.00000 530 -4.3624 2.00000 531 -4.3513 2.00000 532 -4.3488 2.00000 533 -4.3367 2.00000 534 -4.3332 2.00000 535 -4.3238 2.00000 536 -4.3160 2.00000 537 -4.1899 2.00000 538 -4.1880 2.00000 539 -4.1769 2.00000 540 -4.1691 2.00000 541 -4.1307 2.00000 542 -4.1279 2.00000 543 -4.1258 2.00000 544 -4.1255 2.00000 545 -4.1094 2.00000 546 -4.1075 2.00000 547 -4.1052 2.00000 548 -4.1004 2.00000 549 -4.0265 2.00000 550 -4.0258 2.00000 551 -3.9763 2.00000 552 -3.9759 2.00000 553 -3.9361 2.00000 554 -3.9355 2.00000 555 -3.8774 2.00000 556 -3.8768 2.00000 557 -3.6957 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-107.42224 -16.33454 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.12548 -23.29644 -20.90788 0.58047 1.17151 0.55596 ------------------------------------------------------------------------------------- Total -7.72134 -17.62231 -6.10830 6.93841 -0.22937 -0.82629 in kB -1.80689 -4.12384 -1.42942 1.62368 -0.05367 -0.19336 external pressure = -2.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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0.006301 -0.99613 11.94957 19.05248 0.001524 -0.004139 -0.003911 2.96176 21.13754 12.77486 -0.003963 0.008672 0.011181 4.61431 4.48988 13.00734 0.008409 0.000359 -0.001701 3.67638 13.66598 17.04277 -0.002394 -0.009172 -0.013437 0.71690 24.91602 12.43255 0.002620 0.001435 -0.008338 5.72398 13.42279 13.26914 -0.004725 0.008720 0.001312 5.48308 20.14438 18.87536 0.009439 0.011992 0.008548 -0.17243 20.63486 19.45951 0.014457 -0.011611 0.007586 6.56121 20.12592 11.96661 -0.004934 -0.003061 -0.009641 1.23069 5.13036 13.37291 -0.000405 -0.011616 -0.005615 6.85890 13.79688 20.50622 0.000023 -0.002463 -0.001821 0.07035 14.16889 17.49864 0.007642 0.000752 0.002272 1.42302 21.36358 17.13978 0.006093 0.006314 -0.007116 6.56650 4.16536 8.46504 0.000665 -0.006370 0.006189 1.08962 18.67411 20.39581 0.010013 -0.002254 -0.012178 5.22583 9.61642 17.73458 0.008372 -0.008126 -0.012400 5.81933 23.74753 14.09137 -0.007189 0.000845 0.008771 0.80576 1.83848 11.46563 0.009118 0.002991 0.003167 0.44253 11.67261 15.02563 -0.003436 -0.001000 0.000139 -0.16859 20.58757 12.55428 -0.000971 -0.002678 0.005221 7.94656 4.68904 12.95160 0.004056 0.001118 -0.003725 0.02241 14.28366 20.42535 -0.000134 0.009288 -0.006236 6.78025 13.82017 17.37650 0.013224 -0.000823 0.010396 0.93223 20.02700 8.62180 0.001360 0.001657 0.000150 4.51941 18.00377 17.62271 0.000247 0.004459 -0.007113 1.91003 24.11021 16.68594 -0.011042 0.005504 -0.005144 6.80591 23.75938 16.92509 0.004034 0.005537 0.006188 -0.55463 23.29850 17.75243 -0.010275 0.013582 0.003323 7.13505 22.31086 18.87489 0.001317 0.002141 0.001168 4.29444 0.15219 14.80857 0.003129 0.004511 0.008494 4.15093 24.78945 16.03289 -0.008318 -0.001070 0.000857 -2.05069 24.68253 19.05248 0.001524 -0.004139 -0.003911 4.73093 0.93303 17.04277 -0.002394 -0.009172 -0.013437 6.77854 0.68984 13.26914 -0.004725 0.008720 0.001312 6.53764 7.41142 18.87536 0.009439 0.011992 0.008548 0.88213 7.90191 19.45951 0.014457 -0.011611 0.007586 1.12491 1.43593 17.49864 0.007642 0.000752 0.002272 4.17127 22.34938 17.73458 0.008372 -0.008126 -0.012400 -0.61203 24.40557 15.02563 -0.003436 -0.001000 0.000139 7.83481 1.08722 17.37650 0.013224 -0.000823 0.010396 5.57396 5.27081 17.62271 0.000247 0.004459 -0.007113 7.54738 13.32591 10.65920 -0.005671 0.008775 -0.002875 5.99626 13.00479 10.59526 0.007633 0.002980 0.000955 1.64416 11.60020 11.64489 0.003757 0.005457 -0.004652 1.30799 11.73000 13.16692 0.000681 -0.004857 0.009588 6.96068 7.11758 11.26079 0.007087 -0.003636 0.005673 0.79225 18.23042 14.06500 0.006006 0.004765 0.003591 7.17422 0.37771 20.45321 -0.003101 -0.003236 -0.003026 7.67943 8.39439 11.86277 0.002151 0.006289 -0.000103 0.03411 16.91716 13.62260 -0.000792 -0.002137 0.000375 7.59195 1.89228 20.92043 0.000616 0.010956 0.003271 2.67298 7.78333 16.64764 -0.008970 0.002209 -0.000041 4.98373 17.66441 8.80560 0.012337 -0.003832 -0.005577 2.63132 5.42131 19.71485 -0.006976 0.010351 0.013885 1.91090 8.37544 17.91124 -0.014866 -0.009909 0.003805 6.39384 17.31184 8.26246 -0.009998 0.002808 0.001062 1.45241 5.28206 20.69457 -0.003824 0.000574 0.002140 8.60194 0.59296 10.65920 -0.005671 0.008775 -0.002875 7.51096 10.70934 13.39322 -0.001375 -0.005861 -0.003731 -1.00652 15.19142 11.26666 -0.003477 -0.001606 -0.000381 7.05082 0.27183 10.59526 0.007633 0.002980 0.000955 5.99947 10.90012 13.61268 -0.002679 -0.003084 -0.003429 -0.17498 14.48262 12.45096 -0.003455 -0.002035 -0.002743 1.05271 8.50754 11.80566 0.001356 -0.004036 -0.003748 6.70161 17.02377 13.83829 0.003248 -0.005695 0.005712 0.65068 1.11274 21.18482 -0.006265 -0.012194 0.013744 1.18800 8.33510 13.35587 -0.002101 -0.000623 -0.002566 6.30635 16.94155 12.31580 0.002076 0.001198 -0.004787 0.97703 2.53323 20.61988 -0.000438 -0.006432 -0.000927 2.10677 8.21905 8.96049 0.003776 -0.002150 0.001926 2.59405 7.18513 7.87144 0.003788 0.000711 -0.000067 0.58960 24.33316 11.64489 0.003757 0.005457 -0.004652 5.77136 14.25907 13.77228 0.002565 -0.004444 -0.002344 0.25343 24.46295 13.16692 0.000681 -0.004857 0.009588 6.30497 12.78100 13.74287 0.001635 -0.005703 0.001750 5.09430 19.33163 18.44360 -0.001715 0.007145 0.000094 -0.00100 21.41958 20.00516 -0.003543 0.002471 -0.006833 4.99668 20.93211 18.52497 0.003137 0.010068 -0.004785 0.37459 19.81929 19.86586 -0.004514 0.004768 -0.006682 5.90612 19.85053 11.26079 0.007087 -0.003636 0.005673 1.84681 5.49746 14.06500 0.006006 0.004765 0.003591 6.11966 13.11066 20.45321 -0.003101 -0.003236 -0.003026 0.67912 14.93171 17.76170 -0.000681 -0.002631 0.006476 6.62488 21.12735 11.86277 0.002151 0.006289 -0.000103 1.08867 4.18421 13.62260 -0.000792 -0.002137 0.000375 6.53739 14.62523 20.92043 0.000616 0.010956 0.003271 -0.14477 14.31406 16.54357 0.001357 -0.004830 0.003877 1.61842 20.51628 16.64764 -0.008970 0.002209 -0.000041 6.03829 4.93146 8.80560 0.012337 -0.003832 -0.005577 1.57676 18.15427 19.71485 -0.006976 0.010351 0.013885 4.29122 9.37979 17.51427 -0.006114 -0.002700 -0.000393 0.85634 21.10839 17.91124 -0.014866 -0.009909 0.003805 7.44840 4.57888 8.26246 -0.009998 0.002808 0.001062 0.39785 18.01502 20.69457 -0.003824 0.000574 0.002140 5.15032 10.34070 18.42671 -0.017748 0.005714 0.026706 6.45640 23.44229 13.39322 -0.001375 -0.005861 -0.003731 0.04804 2.45847 11.26666 -0.003477 -0.001606 -0.000381 -0.47523 11.61456 15.37478 -0.003797 -0.011295 -0.004532 4.94492 23.63308 13.61268 -0.002679 -0.003084 -0.003429 0.87958 1.74967 12.45096 -0.003455 -0.002035 -0.002743 0.69843 12.61603 15.08519 -0.011407 -0.000811 -0.004792 -0.00185 21.24049 11.80566 0.001356 -0.004036 -0.003748 7.75617 4.29081 13.83829 0.003248 -0.005695 0.005712 -0.40387 13.84569 21.18482 -0.006265 -0.012194 0.013744 6.64749 14.56820 16.74435 0.002383 -0.008531 0.001833 0.13344 21.06805 13.35587 -0.002101 -0.000623 -0.002566 7.36091 4.20860 12.31580 0.002076 0.001198 -0.004787 -0.07753 15.26618 20.61988 -0.000438 -0.006432 -0.000927 6.27611 13.05499 16.99825 0.003853 0.012797 -0.006761 1.05221 20.95200 8.96049 0.003776 -0.002150 0.001926 5.05012 17.60944 16.88805 0.005438 -0.001101 -0.004788 1.53949 19.91808 7.87144 0.003788 0.000711 -0.000067 3.61024 18.12055 17.26505 0.006080 -0.002566 -0.003584 6.82592 1.52612 13.77228 0.002565 -0.004444 -0.002344 7.35952 0.04804 13.74287 0.001635 -0.005703 0.001750 6.14886 6.59867 18.44360 -0.001715 0.007145 0.000094 1.05356 8.68663 20.00516 -0.003543 0.002471 -0.006833 6.05124 8.19916 18.52497 0.003137 0.010068 -0.004785 1.42915 7.08634 19.86586 -0.004514 0.004768 -0.006682 1.73368 2.19876 17.76170 -0.000681 -0.002631 0.006476 0.90979 1.58111 16.54357 0.001357 -0.004830 0.003877 3.23666 22.11274 17.51427 -0.006114 -0.002700 -0.000393 4.09576 23.07365 18.42671 -0.017748 0.005714 0.026706 -1.52979 24.34752 15.37478 -0.003797 -0.011295 -0.004532 -0.35613 25.34899 15.08519 -0.011407 -0.000811 -0.004792 7.70205 1.83524 16.74435 0.002383 -0.008531 0.001833 7.33067 0.32203 16.99825 0.003853 0.012797 -0.006761 6.10468 4.87648 16.88805 0.005438 -0.001101 -0.004788 4.66479 5.38760 17.26505 0.006080 -0.002566 -0.003584 8.83644 7.93344 9.20029 -0.002711 0.000661 0.001900 4.73513 9.94328 10.30908 -0.002851 -0.003680 0.000587 5.81877 6.65394 14.11740 -0.000339 -0.000957 0.004532 1.88406 19.03154 11.15756 -0.000085 -0.001178 0.001247 5.86644 2.64285 18.81539 0.000175 0.006121 -0.004201 7.78188 20.66640 9.20029 -0.002711 0.000661 0.001900 -0.77074 17.42167 16.68394 -0.003893 0.003775 0.001504 3.68058 22.67623 10.30908 -0.002851 -0.003680 0.000587 2.80506 15.69895 15.35863 0.000244 -0.000896 0.000633 4.76421 19.38690 14.11740 -0.000339 -0.000957 0.004532 2.93862 6.29859 11.15756 -0.000085 -0.001178 0.001247 4.81188 15.37581 18.81539 0.000175 0.006121 -0.004201 1.91026 12.65379 19.01642 -0.000872 -0.001826 -0.007974 0.28382 4.68872 16.68394 -0.003893 0.003775 0.001504 3.85961 2.96599 15.35863 0.000244 -0.000896 0.000633 0.85570 25.38674 19.01642 -0.000872 -0.001826 -0.007974 1.62840 9.72880 10.34229 -0.003059 0.002312 0.003668 7.71417 10.30081 11.25425 -0.000846 -0.001454 0.000425 3.05292 6.03968 15.65830 -0.010614 -0.001603 -0.000560 4.65694 19.67488 9.64025 0.001725 0.000345 0.000621 2.90660 3.59519 18.38718 0.004446 -0.001575 0.003910 0.57384 22.46175 10.34229 -0.003059 0.002312 0.003668 5.96178 16.20358 15.57051 -0.000148 -0.000849 0.000228 6.65961 23.03376 11.25425 -0.000846 -0.001454 0.000425 -0.16377 14.94605 14.53847 0.006424 -0.003251 -0.001186 1.99836 18.77264 15.65830 -0.010614 -0.001603 -0.000560 5.71150 6.94193 9.64025 0.001725 0.000345 0.000621 1.85205 16.32815 18.38718 0.004446 -0.001575 0.003910 4.72256 11.83189 19.86667 -0.001134 0.001268 -0.001437 7.01634 3.47063 15.57051 -0.000148 -0.000849 0.000228 0.89079 2.21310 14.53847 0.006424 -0.003251 -0.001186 3.66800 24.56485 19.86667 -0.001134 0.001268 -0.001437 ----------------------------------------------------------------------------------- total drift: -0.006761 -0.031800 0.033726 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4448566112 eV energy without entropy= -1372.4448566112 energy(sigma->0) = -1372.44485661 d Force = 0.4859094E-03[ 0.377E-03, 0.595E-03] d Energy = 0.5195051E-03-0.336E-04 d Force = 0.2439191E+01[ 0.244E+01, 0.244E+01] d Ewald = 0.2439191E+01 0.302E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000520 1 .order -0.000486 -0.000595 -0.000377 (g-gl).g = 0.435E-02 g.g = 0.385E-02 gl.gl = 0.252E-02 g(Force) = 0.385E-02 g(Stress)= 0.000E+00 ortho = 0.201E-04 gamma = 1.72461 trial = 0.15313 opt step = 0.41784 (harmonic = 0.41784) maximal distance =0.00186289 next E = -1372.445149 (d E = -0.00081) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.4613559E-03 (-0.3176732E-01) number of electron 1119.9999974 magnetization augmentation part 70.0663581 magnetization free energy = -0.135173940814E+04 energy without entropy= -0.135173940814E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.6782560E-03 (-0.7553477E-03) number of electron 1119.9999974 magnetization augmentation part 70.0660519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9749 0.9749 free energy = -0.135174008640E+04 energy without entropy= -0.135174008640E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3974777E-04 (-0.1488714E-04) number of electron 1119.9999974 magnetization augmentation part 70.0662332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 1.0514 1.7286 free energy = -0.135174004665E+04 energy without entropy= -0.135174004665E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.9877462E-05 (-0.1140797E-04) number of electron 1119.9999974 magnetization augmentation part 70.0663944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 1.9664 0.9517 0.9517 free energy = -0.135174003677E+04 energy without entropy= -0.135174003677E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.5169568E-06 (-0.1591548E-05) number of electron 1119.9999974 magnetization augmentation part 70.0663944 magnetization free energy = -0.135174003625E+04 energy without entropy= -0.135174003625E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3394 2 -42.7028 3 -43.3394 4 -42.7477 5 -42.8646 6 -42.8445 7 -42.6839 8 -42.7028 9 -42.5673 10 -42.7477 11 -42.8646 12 -42.8964 13 -42.8445 14 -42.6839 15 -42.5673 16 -42.8964 17 -98.0467 18 -98.7342 19 -98.7004 20 -98.1360 21 -98.0467 22 -98.4939 23 -98.7597 24 -98.7342 25 -98.7004 26 -98.1360 27 -98.6004 28 -98.4939 29 -98.7597 30 -98.4713 31 -98.6004 32 -98.4713 33 -77.6535 34 -77.8695 35 -77.8702 36 -77.1890 37 -78.8298 38 -77.6535 39 -78.0658 40 -78.4324 41 -78.2441 42 -78.4323 43 -77.6688 44 -78.2424 45 -78.3390 46 -77.4614 47 -78.3319 48 -78.0094 49 -77.9591 50 -77.8695 51 -78.2317 52 -78.3322 53 -77.8702 54 -78.1450 55 -78.5208 56 -78.2759 57 -78.2923 58 -77.8071 59 -77.1890 60 -77.8100 61 -78.0784 62 -78.5331 63 -78.5756 64 -78.8424 65 -78.6439 66 -78.8143 67 -78.4134 68 -78.1610 69 -78.8298 70 -78.7333 71 -79.1614 72 -78.5473 73 -78.6716 74 -78.8802 75 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2576998 Edisp (eV): -20.70531 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 312095.32835315433.97067************ 1065.53347 1913.71516 849.53928 Hartree331093.32164333251.41566************ 770.13262 1429.01931 603.53872 E(xc) -5019.26512 -5012.99979 -5018.85662 1.82527 2.32893 1.23438 Local ************************633004.07491 -1740.45245 -3242.71150 -1438.19281 n-local -1368.36978 -1361.10765 -1378.43328 -0.16026 9.08175 -0.94882 augment 325.85565 314.09841 324.87882 -5.61487 -5.30860 -0.22760 Kinetic 20575.39504 20333.45037 20532.93194 -84.93870 -107.49783 -16.36019 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.12569 -23.29516 -20.90779 0.58186 1.17015 0.55552 ------------------------------------------------------------------------------------- Total -7.80477 -17.57851 -6.16260 6.90695 -0.20263 -0.86151 in kB -1.82642 -4.11359 -1.44213 1.61631 -0.04742 -0.20160 external pressure = -2.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.270E+02 0.269E+02 0.310E+03 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0.005584 0.016867 0.012690 3.67648 13.66586 17.04314 -0.004107 -0.004883 -0.010922 0.71731 24.91648 12.43230 -0.009432 -0.011446 -0.002369 5.72422 13.42266 13.26932 -0.007401 0.002532 -0.005354 5.48289 20.14459 18.87652 0.006343 0.008929 0.005840 -0.17227 20.63461 19.45959 0.006762 0.008746 0.006180 6.56136 20.12555 11.96682 -0.008844 -0.004222 -0.013516 1.23045 5.13004 13.37278 0.003773 -0.016512 0.000425 6.85821 13.79723 20.50557 -0.001646 0.004983 0.001891 0.07109 14.16884 17.49902 0.001826 -0.005911 0.005763 1.42263 21.36343 17.13959 0.001729 0.005747 -0.005741 6.56671 4.16604 8.46469 0.010007 -0.021101 0.003376 1.09041 18.67431 20.39632 0.004377 -0.000828 -0.005302 5.22551 9.61610 17.73562 0.000885 0.002036 -0.006122 5.81890 23.74656 14.09144 -0.011985 0.003180 0.009564 0.80599 1.83892 11.46561 0.008012 0.004155 0.001885 0.44166 11.67259 15.02505 -0.001775 -0.009783 -0.001201 -0.16847 20.58720 12.55432 -0.000078 -0.000349 0.003282 7.94675 4.68882 12.95155 -0.000673 -0.005565 -0.001489 0.02219 14.28336 20.42502 -0.009294 -0.004871 0.012580 6.78096 13.82009 17.37567 0.012747 -0.012462 0.012124 0.93253 20.02720 8.62183 0.002072 0.001410 -0.000641 4.51944 18.00424 17.62176 0.009228 0.005258 -0.003697 1.90935 24.11054 16.68527 -0.014185 0.002464 -0.002478 6.80546 23.75893 16.92539 0.002415 0.006149 0.004187 -0.55498 23.29842 17.75237 -0.002502 0.010839 0.000610 7.13493 22.31085 18.87512 0.002135 -0.002926 0.004219 4.29461 0.15273 14.80848 0.005905 0.005886 0.012514 4.15061 24.78927 16.03324 -0.008187 -0.002029 0.001062 -2.05050 24.68258 19.05265 0.001408 -0.012948 -0.010588 4.73104 0.93291 17.04314 -0.004107 -0.004883 -0.010922 6.77878 0.68971 13.26932 -0.007401 0.002532 -0.005354 6.53744 7.41163 18.87652 0.006343 0.008929 0.005840 0.88229 7.90166 19.45959 0.006762 0.008746 0.006180 1.12565 1.43589 17.49902 0.001826 -0.005911 0.005763 4.17095 22.34906 17.73562 0.000885 0.002036 -0.006122 -0.61290 24.40555 15.02505 -0.001775 -0.009783 -0.001201 7.83552 1.08713 17.37567 0.012747 -0.012462 0.012124 5.57400 5.27129 17.62176 0.009228 0.005258 -0.003697 7.54795 13.32696 10.65957 -0.006158 0.008074 -0.002466 5.99664 13.00512 10.59521 0.015008 0.007913 -0.001968 1.64434 11.60084 11.64443 0.005819 0.008844 -0.003396 1.30840 11.72935 13.16641 0.007975 0.003920 0.001668 6.96102 7.11724 11.26075 0.007137 -0.005899 0.006748 0.79233 18.22947 14.06503 0.004847 0.008846 0.001510 7.17377 0.37788 20.45325 -0.004978 -0.004889 -0.003785 7.67921 8.39393 11.86249 0.004539 0.009891 0.002434 0.03417 16.91682 13.62268 -0.003313 -0.001861 -0.002850 7.59160 1.89253 20.92055 0.002480 0.004355 0.000121 2.67261 7.78346 16.64684 -0.009674 0.003497 0.002711 4.98366 17.66446 8.80559 0.013168 0.005372 -0.004615 2.63102 5.42169 19.71472 -0.000304 0.006566 0.008537 1.90994 8.37501 17.91071 -0.009684 -0.010175 -0.000580 6.39449 17.31181 8.26193 -0.019559 0.005789 0.004311 1.45287 5.28235 20.69464 -0.001977 0.002116 0.003359 8.60251 0.59401 10.65957 -0.006158 0.008074 -0.002466 7.51043 10.70877 13.39294 -0.006695 -0.006699 -0.002934 -1.00622 15.19206 11.26646 -0.001287 -0.003045 0.001026 7.05120 0.27217 10.59521 0.015008 0.007913 -0.001968 5.99840 10.90044 13.61321 0.006226 -0.005501 -0.002877 -0.17451 14.48308 12.45094 -0.004780 -0.001680 -0.003337 1.05270 8.50723 11.80560 0.000421 -0.006554 -0.002175 6.70158 17.02341 13.83830 0.004657 -0.003286 0.000924 0.65076 1.11269 21.18527 0.001765 -0.009740 -0.001494 1.18812 8.33511 13.35569 -0.001969 -0.001413 -0.001653 6.30649 16.94130 12.31563 0.004705 0.003488 -0.002137 0.97666 2.53250 20.62033 0.001718 0.007598 -0.003968 2.10710 8.21918 8.96063 0.003846 -0.001424 0.002032 2.59459 7.18524 7.87166 0.003272 0.000832 0.000589 0.58978 24.33379 11.64443 0.005819 0.008844 -0.003396 5.77150 14.25867 13.77250 0.002828 0.004034 0.002667 0.25384 24.46230 13.16641 0.007975 0.003920 0.001668 6.30510 12.78087 13.74299 0.003393 -0.008207 0.003073 5.09434 19.33207 18.44371 0.000045 0.012625 0.003616 -0.00024 21.42005 20.00429 -0.005679 -0.003295 -0.010845 4.99676 20.93266 18.52615 0.003561 0.006423 -0.003575 0.37430 19.82013 19.86630 0.004727 -0.007712 -0.002730 5.90646 19.85019 11.26075 0.007137 -0.005899 0.006748 1.84688 5.49652 14.06503 0.004847 0.008846 0.001510 6.11921 13.11083 20.45325 -0.004978 -0.004889 -0.003785 0.67934 14.93161 17.76227 0.005551 0.004794 0.007192 6.62465 21.12688 11.86249 0.004539 0.009891 0.002434 1.08873 4.18386 13.62268 -0.003313 -0.001861 -0.002850 6.53705 14.62549 20.92055 0.002480 0.004355 0.000121 -0.14412 14.31384 16.54405 0.001066 -0.003550 0.000649 1.61805 20.51642 16.64684 -0.009674 0.003497 0.002711 6.03822 4.93150 8.80559 0.013168 0.005372 -0.004615 1.57646 18.15465 19.71472 -0.000304 0.006566 0.008537 4.29104 9.37954 17.51391 -0.000356 -0.001001 0.005528 0.85538 21.10796 17.91071 -0.009684 -0.010175 -0.000580 7.44905 4.57886 8.26193 -0.019559 0.005789 0.004311 0.39831 18.01530 20.69464 -0.001977 0.002116 0.003359 5.14936 10.34108 18.42771 -0.017771 -0.007099 0.015856 6.45587 23.44172 13.39294 -0.006695 -0.006699 -0.002934 0.04834 2.45910 11.26646 -0.001287 -0.003045 0.001026 -0.47604 11.61334 15.37384 -0.008916 -0.011262 -0.003681 4.94384 23.63339 13.61321 0.006226 -0.005501 -0.002877 0.88005 1.75012 12.45094 -0.004780 -0.001680 -0.003337 0.69592 12.61632 15.08423 -0.008438 0.007014 -0.004800 -0.00186 21.24018 11.80560 0.000421 -0.006554 -0.002175 7.75614 4.29046 13.83830 0.004657 -0.003286 0.000924 -0.40380 13.84565 21.18527 0.001765 -0.009740 -0.001494 6.64824 14.56852 16.74406 0.000219 -0.010826 -0.000640 0.13356 21.06807 13.35569 -0.001969 -0.001413 -0.001653 7.36105 4.20834 12.31563 0.004705 0.003488 -0.002137 -0.07790 15.26546 20.62033 0.001718 0.007598 -0.003968 6.27651 13.05457 16.99763 0.009687 0.026035 -0.004313 1.05254 20.95213 8.96063 0.003846 -0.001424 0.002032 5.05029 17.60920 16.88754 0.002306 0.000362 -0.004757 1.54004 19.91820 7.87166 0.003272 0.000832 0.000589 3.61030 18.12096 17.26442 0.001221 -0.002788 -0.007221 6.82606 1.52572 13.77250 0.002828 0.004034 0.002667 7.35966 0.04792 13.74299 0.003393 -0.008207 0.003073 6.14890 6.59912 18.44371 0.000045 0.012625 0.003616 1.05432 8.68710 20.00429 -0.005679 -0.003295 -0.010845 6.05132 8.19970 18.52615 0.003561 0.006423 -0.003575 1.42885 7.08718 19.86630 0.004727 -0.007712 -0.002730 1.73390 2.19866 17.76227 0.005551 0.004794 0.007192 0.91044 1.58088 16.54405 0.001066 -0.003550 0.000649 3.23648 22.11250 17.51391 -0.000356 -0.001001 0.005528 4.09481 23.07403 18.42771 -0.017771 -0.007099 0.015856 -1.53060 24.34629 15.37384 -0.008916 -0.011262 -0.003681 -0.35863 25.34927 15.08423 -0.008438 0.007014 -0.004800 7.70280 1.83557 16.74406 0.000219 -0.010826 -0.000640 7.33107 0.32161 16.99763 0.009687 0.026035 -0.004313 6.10485 4.87624 16.88754 0.002306 0.000362 -0.004757 4.66486 5.38801 17.26442 0.001221 -0.002788 -0.007221 8.83643 7.93358 9.20025 -0.002281 0.000935 0.001773 4.73506 9.94326 10.30949 -0.002566 -0.004217 0.001034 5.81898 6.65372 14.11716 -0.000941 0.000412 0.005328 1.88408 19.03128 11.15780 -0.000599 -0.001202 0.000464 5.86671 2.64324 18.81511 0.000038 0.006202 -0.005624 7.78187 20.66653 9.20025 -0.002281 0.000935 0.001773 -0.77076 17.42203 16.68406 -0.003472 0.003449 0.001279 3.68051 22.67622 10.30949 -0.002566 -0.004217 0.001034 2.80504 15.69885 15.35859 -0.000002 -0.001184 0.001678 4.76443 19.38668 14.11716 -0.000941 0.000412 0.005328 2.93864 6.29833 11.15780 -0.000599 -0.001202 0.000464 4.81215 15.37620 18.81511 0.000038 0.006202 -0.005624 1.91017 12.65346 19.01623 -0.000772 -0.001360 -0.007446 0.28380 4.68908 16.68406 -0.003472 0.003449 0.001279 3.85960 2.96590 15.35859 -0.000002 -0.001184 0.001678 0.85561 25.38642 19.01623 -0.000772 -0.001360 -0.007446 1.62831 9.72870 10.34250 -0.003044 0.002874 0.003812 7.71405 10.30056 11.25461 -0.000779 -0.002199 -0.000464 3.05275 6.03974 15.65798 -0.010830 -0.001976 -0.002121 4.65698 19.67462 9.64033 0.001412 0.001710 0.002131 2.90735 3.59559 18.38740 0.002485 -0.002463 0.002739 0.57375 22.46165 10.34250 -0.003044 0.002874 0.003812 5.96168 16.20324 15.57050 0.000763 -0.000263 -0.000978 6.65949 23.03352 11.25461 -0.000779 -0.002199 -0.000464 -0.16344 14.94541 14.53866 0.005886 -0.002745 -0.001311 1.99819 18.77269 15.65798 -0.010830 -0.001976 -0.002121 5.71154 6.94167 9.64033 0.001412 0.001710 0.002131 1.85280 16.32855 18.38740 0.002485 -0.002463 0.002739 4.72220 11.83112 19.86733 -0.001994 0.000724 -0.000606 7.01624 3.47028 15.57050 0.000763 -0.000263 -0.000978 0.89112 2.21245 14.53866 0.005886 -0.002745 -0.001311 3.66764 24.56407 19.86733 -0.001994 0.000724 -0.000606 ----------------------------------------------------------------------------------- total drift: -0.000062 -0.025724 0.036060 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4453437237 eV energy without entropy= -1372.4453437237 energy(sigma->0) = -1372.44534372 d Force = 0.4387406E-03[ 0.226E-03, 0.652E-03] d Energy = 0.4871126E-03-0.484E-04 d Force = 0.4221420E+01[ 0.422E+01, 0.422E+01] d Ewald = 0.4221420E+01 0.201E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1871002E-02 (-0.1266946E+00) number of electron 1119.9999974 magnetization augmentation part 70.0655910 magnetization free energy = -0.135173816577E+04 energy without entropy= -0.135173816577E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2725288E-02 (-0.2999916E-02) number of electron 1119.9999974 magnetization augmentation part 70.0650756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9717 0.9717 free energy = -0.135174089106E+04 energy without entropy= -0.135174089106E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1590023E-03 (-0.5785707E-04) number of electron 1119.9999974 magnetization augmentation part 70.0653428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 1.0527 1.7360 free energy = -0.135174073205E+04 energy without entropy= -0.135174073205E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4528354E-04 (-0.4406218E-04) number of electron 1119.9999974 magnetization augmentation part 70.0656263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 1.9620 0.9555 0.9555 free energy = -0.135174068677E+04 energy without entropy= -0.135174068677E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2269531E-05 (-0.7386071E-05) number of electron 1119.9999974 magnetization augmentation part 70.0656263 magnetization free energy = -0.135174068450E+04 energy without entropy= -0.135174068450E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3389 2 -42.7022 3 -43.3389 4 -42.7482 5 -42.8647 6 -42.8451 7 -42.6821 8 -42.7022 9 -42.5678 10 -42.7482 11 -42.8647 12 -42.8954 13 -42.8451 14 -42.6821 15 -42.5678 16 -42.8954 17 -98.0475 18 -98.7344 19 -98.6996 20 -98.1371 21 -98.0475 22 -98.4934 23 -98.7613 24 -98.7344 25 -98.6996 26 -98.1371 27 -98.6000 28 -98.4934 29 -98.7613 30 -98.4711 31 -98.6000 32 -98.4711 33 -77.6539 34 -77.8658 35 -77.8739 36 -77.1927 37 -78.8285 38 -77.6539 39 -78.0637 40 -78.4278 41 -78.2441 42 -78.4297 43 -77.6637 44 -78.2391 45 -78.3327 46 -77.4741 47 -78.3386 48 -78.0120 49 -77.9535 50 -77.8658 51 -78.2319 52 -78.3326 53 -77.8739 54 -78.1431 55 -78.5203 56 -78.2728 57 -78.2960 58 -77.8093 59 -77.1927 60 -77.8117 61 -78.0889 62 -78.5351 63 -78.5766 64 -78.8442 65 -78.6491 66 -78.8134 67 -78.4105 68 -78.1498 69 -78.8285 70 -78.7263 71 -79.1609 72 -78.5454 73 -78.6718 74 -78.8846 75 -78.1806 76 -78.0637 77 -78.4278 78 -78.0651 79 -78.2441 80 -78.4297 81 -77.6637 82 -78.2345 83 -78.2391 84 -78.3327 85 -77.4741 86 -78.1186 87 -78.3386 88 -78.0120 89 -77.9535 90 -78.1051 91 -78.2319 92 -78.3326 93 -78.0791 94 -78.1431 95 -78.5203 96 -78.1743 97 -78.2728 98 -78.2960 99 -77.8093 100 -78.1010 101 -77.8117 102 -78.0889 103 -77.8203 104 -78.5351 105 -78.8231 106 -78.1345 107 -78.8926 108 -78.5766 109 -78.8442 110 -78.6491 111 -78.7252 112 -78.8134 113 -78.4105 114 -78.1498 115 -78.7930 116 -78.7263 117 -79.1609 118 -79.2081 119 -78.5454 120 -78.6718 121 -78.8846 122 -78.6422 123 -78.1806 124 -78.5726 125 -78.0651 126 -78.2345 127 -78.1186 128 -78.1051 129 -78.0791 130 -78.1743 131 -78.1010 132 -77.8203 133 -78.8231 134 -78.1345 135 -78.8926 136 -78.7252 137 -78.7930 138 -79.2081 139 -78.6422 140 -78.5726 141 -42.5881 142 -42.1139 143 -41.8569 144 -42.1822 145 -41.8433 146 -42.1224 147 -41.4743 148 -41.5911 149 -42.3618 150 -42.4365 151 -41.9380 152 -41.8511 153 -41.7706 154 -42.2042 155 -41.7599 156 -41.2602 157 -42.5881 158 -41.9986 159 -42.3731 160 -42.1139 161 -42.0171 162 -42.4096 163 -41.5633 164 -42.1215 165 -42.8463 166 -42.1119 167 -42.0773 168 -41.8105 169 -41.6493 170 -42.3050 171 -41.8569 172 -42.6230 173 -42.1822 174 -42.2522 175 -41.3416 176 -43.0367 177 -41.5745 178 -40.9304 179 -41.8433 180 -42.1224 181 -41.4743 182 -41.8185 183 -41.5911 184 -42.3618 185 -42.4365 186 -42.3070 187 -41.9380 188 -41.8511 189 -41.7706 190 -42.1614 191 -42.2042 192 -41.7599 193 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13.62283 -0.008180 -0.001168 -0.009321 7.59091 1.89304 20.92079 0.006395 -0.008896 -0.006089 2.67187 7.78373 16.64525 -0.010824 0.005749 0.008041 4.98354 17.66455 8.80558 0.014839 0.023617 -0.002545 2.63043 5.42245 19.71446 0.012992 -0.000982 -0.002270 1.90802 8.37416 17.90965 0.000829 -0.010494 -0.009324 6.39578 17.31177 8.26087 -0.038544 0.011521 0.011120 1.45379 5.28292 20.69476 0.001678 0.005300 0.005900 8.60366 0.59611 10.66031 -0.006806 0.006202 -0.001335 7.50937 10.70764 13.39236 -0.017090 -0.008091 -0.001484 -1.00560 15.19334 11.26606 0.003034 -0.006136 0.003882 7.05195 0.27284 10.59512 0.029900 0.017877 -0.008018 5.99624 10.90106 13.61428 0.024670 -0.010338 -0.001519 -0.17357 14.48398 12.45090 -0.007284 -0.000958 -0.004429 1.05267 8.50660 11.80549 -0.001352 -0.011596 0.001005 6.70151 17.02270 13.83831 0.007582 0.001607 -0.008610 0.65092 1.11260 21.18615 0.017310 -0.005193 -0.031303 1.18837 8.33515 13.35533 -0.001511 -0.002971 0.000132 6.30676 16.94079 12.31529 0.010043 0.007920 0.003196 0.97593 2.53105 20.62123 0.006047 0.034938 -0.010211 2.10775 8.21943 8.96090 0.004007 0.000000 0.002312 2.59569 7.18547 7.87211 0.002335 0.001124 0.002025 0.59014 24.33506 11.64351 0.009939 0.015268 -0.000970 5.77180 14.25787 13.77295 0.003552 0.020710 0.012597 0.25466 24.46100 13.16541 0.022742 0.021759 -0.014206 6.30538 12.78062 13.74323 0.007073 -0.013241 0.005934 5.09441 19.33297 18.44393 0.003831 0.023744 0.010709 0.00129 21.42099 20.00254 -0.010067 -0.015278 -0.018822 4.99692 20.93375 18.52851 0.005081 -0.001135 -0.001451 0.37370 19.82182 19.86718 0.022902 -0.032565 0.005059 5.90714 19.84951 11.26068 0.007470 -0.010406 0.009218 1.84703 5.49464 14.06507 0.002524 0.016898 -0.002806 6.11832 13.11118 20.45333 -0.008183 -0.008423 -0.004883 0.67977 14.93142 17.76340 0.018132 0.019630 0.008545 6.62421 21.12596 11.86193 0.009362 0.016864 0.007696 1.08885 4.18317 13.62283 -0.008180 -0.001168 -0.009321 6.53635 14.62599 20.92079 0.006395 -0.008896 -0.006089 -0.14283 14.31339 16.54499 0.000690 -0.001124 -0.005495 1.61731 20.51669 16.64525 -0.010824 0.005749 0.008041 6.03810 4.93160 8.80558 0.014839 0.023617 -0.002545 1.57587 18.15541 19.71446 0.012992 -0.000982 -0.002270 4.29067 9.37906 17.51319 0.011465 0.002509 0.017308 0.85346 21.10711 17.90965 0.000829 -0.010494 -0.009324 7.45034 4.57881 8.26087 -0.038544 0.011521 0.011120 0.39923 18.01587 20.69476 0.001678 0.005300 0.005900 5.14746 10.34184 18.42972 -0.017716 -0.032035 -0.005850 6.45481 23.44059 13.39236 -0.017090 -0.008091 -0.001484 0.04896 2.46038 11.26606 0.003034 -0.006136 0.003882 -0.47766 11.61090 15.37196 -0.018761 -0.011333 -0.001984 4.94168 23.63402 13.61428 0.024670 -0.010338 -0.001519 0.88099 1.75103 12.45090 -0.007284 -0.000958 -0.004429 0.69091 12.61688 15.08229 -0.002394 0.021988 -0.004807 -0.00188 21.23956 11.80549 -0.001352 -0.011596 0.001005 7.75607 4.28974 13.83831 0.007582 0.001607 -0.008610 -0.40364 13.84555 21.18615 0.017310 -0.005193 -0.031303 6.64972 14.56917 16.74348 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-1.53222 24.34385 15.37196 -0.018761 -0.011333 -0.001984 -0.36365 25.34984 15.08229 -0.002394 0.021988 -0.004807 7.70428 1.83622 16.74348 -0.004462 -0.015502 -0.005335 7.33186 0.32077 16.99641 0.021384 0.052435 0.000780 6.10520 4.87576 16.88653 -0.003686 0.003133 -0.004475 4.66500 5.38882 17.26316 -0.008197 -0.003235 -0.014414 8.83641 7.93385 9.20017 -0.001456 0.001524 0.001817 4.73493 9.94324 10.31030 -0.002087 -0.004460 0.000675 5.81942 6.65328 14.11669 -0.001971 0.002577 0.007646 1.88413 19.03076 11.15829 -0.000400 -0.001057 -0.000816 5.86726 2.64403 18.81456 -0.001069 0.004811 -0.007784 7.78185 20.66680 9.20017 -0.001456 0.001524 0.001817 -0.77079 17.42276 16.68429 -0.001907 0.002146 0.001682 3.68037 22.67619 10.31030 -0.002087 -0.004460 0.000675 2.80501 15.69865 15.35850 -0.000120 -0.001491 0.003679 4.76486 19.38623 14.11669 -0.001971 0.002577 0.007646 2.93869 6.29780 11.15829 -0.000400 -0.001057 -0.000816 4.81270 15.37698 18.81456 -0.001069 0.004811 -0.007784 1.91000 12.65282 19.01584 -0.000414 -0.000537 -0.006373 0.28376 4.68980 16.68429 -0.001907 0.002146 0.001682 3.85957 2.96570 15.35850 -0.000120 -0.001491 0.003679 0.85544 25.38577 19.01584 -0.000414 -0.000537 -0.006373 1.62814 9.72850 10.34293 -0.002946 0.004370 0.004338 7.71380 10.30007 11.25533 0.000121 -0.003132 -0.002571 3.05240 6.03986 15.65734 -0.011248 -0.003509 -0.005122 4.65706 19.67410 9.64048 0.001045 0.004735 0.003983 2.90885 3.59640 18.38786 -0.000457 -0.003135 0.001980 0.57358 22.46145 10.34293 -0.002946 0.004370 0.004338 5.96147 16.20254 15.57049 0.002086 0.001709 -0.003230 6.65925 23.03302 11.25533 0.000121 -0.003132 -0.002571 -0.16277 14.94412 14.53905 0.004508 -0.000114 -0.001803 1.99784 18.77281 15.65734 -0.011248 -0.003509 -0.005122 5.71162 6.94115 9.64048 0.001045 0.004735 0.003983 1.85430 16.32935 18.38786 -0.000457 -0.003135 0.001980 4.72149 11.82957 19.86867 -0.002227 0.000834 -0.000458 7.01603 3.46958 15.57049 0.002086 0.001709 -0.003230 0.89179 2.21117 14.53905 0.004508 -0.000114 -0.001803 3.66693 24.56253 19.86867 -0.002227 0.000834 -0.000458 ----------------------------------------------------------------------------------- total drift: -0.012740 -0.004266 0.035723 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4447769749 eV energy without entropy= -1372.4447769749 energy(sigma->0) = -1372.44477697 d Force =-0.5379674E-03[-0.153E-02, 0.452E-03] d Energy =-0.5667488E-03 0.288E-04 d Force = 0.8461405E+01[ 0.847E+01, 0.845E+01] d Ewald = 0.8461407E+01-0.251E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1827881E-02 (-0.7559885E-01) number of electron 1119.9999974 magnetization augmentation part 70.0661381 magnetization free energy = -0.135173885889E+04 energy without entropy= -0.135173885889E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1616786E-02 (-0.1773488E-02) number of electron 1119.9999974 magnetization augmentation part 70.0666731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 0.9599 free energy = -0.135174047568E+04 energy without entropy= -0.135174047568E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8695236E-04 (-0.3519401E-04) number of electron 1119.9999974 magnetization augmentation part 70.0662438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 1.0716 1.6708 free energy = -0.135174038872E+04 energy without entropy= -0.135174038872E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1979487E-04 (-0.2448886E-04) number of electron 1119.9999974 magnetization augmentation part 70.0659424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 1.9606 0.9477 0.9477 free energy = -0.135174036893E+04 energy without entropy= -0.135174036893E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2322471E-05 (-0.3874388E-05) number of electron 1119.9999974 magnetization augmentation part 70.0659424 magnetization free energy = -0.135174037125E+04 energy without entropy= -0.135174037125E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3396 2 -42.7026 3 -43.3396 4 -42.7476 5 -42.8645 6 -42.8441 7 -42.6834 8 -42.7026 9 -42.5680 10 -42.7476 11 -42.8645 12 -42.8957 13 -42.8441 14 -42.6834 15 -42.5680 16 -42.8957 17 -98.0475 18 -98.7340 19 -98.7002 20 -98.1365 21 -98.0475 22 -98.4935 23 -98.7602 24 -98.7340 25 -98.7002 26 -98.1365 27 -98.6002 28 -98.4935 29 -98.7602 30 -98.4712 31 -98.6002 32 -98.4712 33 -77.6544 34 -77.8693 35 -77.8709 36 -77.1902 37 -78.8297 38 -77.6544 39 -78.0648 40 -78.4314 41 -78.2434 42 -78.4311 43 -77.6682 44 -78.2422 45 -78.3377 46 -77.4639 47 -78.3331 48 -78.0100 49 -77.9585 50 -77.8693 51 -78.2310 52 -78.3327 53 -77.8709 54 -78.1450 55 -78.5212 56 -78.2748 57 -78.2934 58 -77.8079 59 -77.1902 60 -77.8101 61 -78.0804 62 -78.5341 63 -78.5760 64 -78.8430 65 -78.6456 66 -78.8135 67 -78.4121 68 -78.1578 69 -78.8297 70 -78.7308 71 -79.1612 72 -78.5470 73 -78.6717 74 -78.8823 75 -78.1808 76 -78.0648 77 -78.4314 78 -78.0639 79 -78.2434 80 -78.4311 81 -77.6682 82 -78.2352 83 -78.2422 84 -78.3377 85 -77.4639 86 -78.1144 87 -78.3331 88 -78.0100 89 -77.9585 90 -78.1049 91 -78.2310 92 -78.3327 93 -78.0818 94 -78.1450 95 -78.5212 96 -78.1737 97 -78.2748 98 -78.2934 99 -77.8079 100 -78.1050 101 -77.8101 102 -78.0804 103 -77.8189 104 -78.5341 105 -78.8232 106 -78.1365 107 -78.8861 108 -78.5760 109 -78.8430 110 -78.6456 111 -78.7244 112 -78.8135 113 -78.4121 114 -78.1578 115 -78.7949 116 -78.7308 117 -79.1612 118 -79.2094 119 -78.5470 120 -78.6717 121 -78.8823 122 -78.6452 123 -78.1808 124 -78.5731 125 -78.0639 126 -78.2352 127 -78.1144 128 -78.1049 129 -78.0818 130 -78.1737 131 -78.1050 132 -77.8189 133 -78.8232 134 -78.1365 135 -78.8861 136 -78.7244 137 -78.7949 138 -79.2094 139 -78.6452 140 -78.5731 141 -42.5882 142 -42.1190 143 -41.8575 144 -42.1872 145 -41.8431 146 -42.1227 147 -41.4710 148 -41.5896 149 -42.3614 150 -42.4365 151 -41.9395 152 -41.8492 153 -41.7714 154 -42.2057 155 -41.7628 156 -41.2647 157 -42.5882 158 -42.0038 159 -42.3758 160 -42.1190 161 -42.0237 162 -42.4101 163 -41.5653 164 -42.1236 165 -42.8509 166 -42.1131 167 -42.0797 168 -41.8055 169 -41.6493 170 -42.3057 171 -41.8575 172 -42.6193 173 -42.1872 174 -42.2504 175 -41.3436 176 -43.0352 177 -41.5780 178 -40.9162 179 -41.8431 180 -42.1227 181 -41.4710 182 -41.8131 183 -41.5896 184 -42.3614 185 -42.4365 186 -42.3047 187 -41.9395 188 -41.8492 189 -41.7714 190 -42.1651 191 -42.2057 192 -41.7628 193 -41.2647 194 -41.6882 195 -42.0038 196 -42.3758 197 -42.6892 198 -42.0237 199 -42.4101 200 -42.8231 201 -41.5653 202 -42.1236 203 -42.8509 204 -42.1954 205 -42.1131 206 -42.0797 207 -41.8055 208 -41.9047 209 -41.6493 210 -42.1925 211 -42.3057 212 -42.1793 213 -42.6193 214 -42.2504 215 -41.3436 216 -43.0352 217 -41.5780 218 -40.9162 219 -41.8131 220 -42.3047 221 -42.1651 222 -41.6882 223 -42.6892 224 -42.8231 225 -42.1954 226 -41.9047 227 -42.1925 228 -42.1793 229 -39.1575 230 -38.5408 231 -38.7494 232 -38.6770 233 -38.8273 234 -39.1575 235 -38.9885 236 -38.5408 237 -38.7665 238 -38.7494 239 -38.6770 240 -38.8273 241 -38.7974 242 -38.9885 243 -38.7665 244 -38.7974 245 -96.5116 246 -96.3272 247 -97.0214 248 -96.6666 249 -96.7247 250 -96.5116 251 -97.3712 252 -96.3272 253 -97.2510 254 -97.0214 255 -96.6666 256 -96.7247 257 -96.1777 258 -97.3712 259 -97.2510 260 -96.1777 E-fermi : -3.4442 XC(G=0): -4.1930 alpha+bet : -3.4415 Fermi energy: -3.4441942304 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8640 2.00000 2 -31.8639 2.00000 3 -31.7099 2.00000 4 -31.7099 2.00000 5 -31.5550 2.00000 6 -31.5550 2.00000 7 -31.5243 2.00000 8 -31.5243 2.00000 9 -31.5010 2.00000 10 -31.5010 2.00000 11 -31.4768 2.00000 12 -31.4768 2.00000 13 -31.3960 2.00000 14 -31.3960 2.00000 15 -31.2616 2.00000 16 -31.2616 2.00000 17 -27.1828 2.00000 18 -27.1828 2.00000 19 -27.1403 2.00000 20 -27.1403 2.00000 21 -27.0358 2.00000 22 -27.0358 2.00000 23 -26.9543 2.00000 24 -26.9543 2.00000 25 -26.8927 2.00000 26 -26.8927 2.00000 27 -26.8225 2.00000 28 -26.8225 2.00000 29 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7.54822 13.32744 10.65974 -0.006681 0.007993 -0.002376 5.99681 13.00528 10.59519 0.018647 0.010390 -0.003354 1.64442 11.60113 11.64422 0.006857 0.010558 -0.002539 1.30859 11.72905 13.16618 0.011580 0.008231 -0.002174 6.96118 7.11708 11.26073 0.007429 -0.006812 0.007512 0.79236 18.22904 14.06504 0.004375 0.010743 0.000682 7.17357 0.37796 20.45327 -0.006441 -0.006158 -0.004183 7.67911 8.39372 11.86236 0.005633 0.011395 0.003708 0.03420 16.91666 13.62271 -0.004446 -0.001483 -0.004434 7.59145 1.89265 20.92060 0.003015 0.001940 -0.001137 2.67244 7.78352 16.64648 -0.009975 0.003993 0.003854 4.98364 17.66448 8.80559 0.013341 0.009931 -0.004072 2.63088 5.42187 19.71466 0.002495 0.005412 0.006688 1.90950 8.37481 17.91047 -0.007468 -0.010418 -0.002390 6.39478 17.31180 8.26169 -0.023719 0.007271 0.005743 1.45308 5.28248 20.69466 -0.000367 0.003614 0.003761 8.60277 0.59449 10.65974 -0.006681 0.007993 -0.002376 7.51019 10.70851 13.39280 -0.008923 -0.007221 -0.002845 -1.00608 15.19235 11.26637 -0.000442 -0.003444 0.001501 7.05137 0.27232 10.59519 0.018647 0.010390 -0.003354 5.99790 10.90058 13.61346 0.010100 -0.006682 -0.002705 -0.17430 14.48328 12.45093 -0.005301 -0.001403 -0.003430 1.05269 8.50708 11.80557 -0.000102 -0.007856 -0.001220 6.70156 17.02325 13.83830 0.005337 -0.002215 -0.001185 0.65080 1.11267 21.18547 0.005614 -0.008528 -0.008514 1.18818 8.33512 13.35561 -0.001960 -0.001826 -0.001347 6.30655 16.94118 12.31555 0.005990 0.004438 -0.001028 0.97649 2.53217 20.62053 0.002744 0.013978 -0.005426 2.10724 8.21924 8.96069 0.003963 -0.001000 0.002084 2.59484 7.18529 7.87177 0.003279 0.000946 0.000836 0.58986 24.33408 11.64422 0.006857 0.010558 -0.002539 5.77157 14.25849 13.77261 0.003008 0.007783 0.005004 0.25403 24.46200 13.16618 0.011580 0.008231 -0.002174 6.30517 12.78081 13.74304 0.004318 -0.009421 0.003757 5.09435 19.33228 18.44376 0.000978 0.015615 0.005642 0.00011 21.42026 20.00389 -0.006475 -0.006133 -0.012798 4.99680 20.93291 18.52669 0.004140 0.004318 -0.002498 0.37416 19.82052 19.86650 0.009240 -0.013794 -0.000634 5.90662 19.85004 11.26073 0.007429 -0.006812 0.007512 1.84692 5.49609 14.06504 0.004375 0.010743 0.000682 6.11901 13.11091 20.45327 -0.006441 -0.006158 -0.004183 0.67944 14.93157 17.76253 0.008592 0.008214 0.007579 6.62455 21.12667 11.86236 0.005633 0.011395 0.003708 1.08876 4.18371 13.62271 -0.004446 -0.001483 -0.004434 6.53689 14.62560 20.92060 0.003015 0.001940 -0.001137 -0.14382 14.31374 16.54426 0.001081 -0.003022 -0.000626 1.61788 20.51648 16.64648 -0.009975 0.003993 0.003854 6.03819 4.93153 8.80559 0.013341 0.009931 -0.004072 1.57633 18.15482 19.71466 0.002495 0.005412 0.006688 4.29095 9.37943 17.51375 0.001777 -0.000422 0.008209 0.85494 21.10777 17.91047 -0.007468 -0.010418 -0.002390 7.44934 4.57885 8.26169 -0.023719 0.007271 0.005743 0.39852 18.01543 20.69466 -0.000367 0.003614 0.003761 5.14893 10.34125 18.42817 -0.017809 -0.012905 0.010933 6.45563 23.44147 13.39280 -0.008923 -0.007221 -0.002845 0.04848 2.45940 11.26637 -0.000442 -0.003444 0.001501 -0.47641 11.61278 15.37341 -0.011390 -0.011327 -0.003454 4.94335 23.63353 13.61346 0.010100 -0.006682 -0.002705 0.88026 1.75033 12.45093 -0.005301 -0.001403 -0.003430 0.69478 12.61645 15.08378 -0.007195 0.010683 -0.004920 -0.00187 21.24004 11.80557 -0.000102 -0.007856 -0.001220 7.75612 4.29029 13.83830 0.005337 -0.002215 -0.001185 -0.40376 13.84563 21.18547 0.005614 -0.008528 -0.008514 6.64858 14.56867 16.74393 -0.000755 -0.011611 -0.002044 0.13362 21.06808 13.35561 -0.001960 -0.001826 -0.001347 7.36111 4.20823 12.31555 0.005990 0.004438 -0.001028 -0.07807 15.26512 20.62053 0.002744 0.013978 -0.005426 6.27669 13.05437 16.99735 0.012172 0.031637 -0.003484 1.05269 20.95219 8.96069 0.003963 -0.001000 0.002084 5.05037 17.60909 16.88731 0.001006 0.001101 -0.005087 1.54029 19.91825 7.87177 0.003279 0.000946 0.000836 3.61033 18.12115 17.26413 -0.001310 -0.002722 -0.009032 6.82613 1.52553 13.77261 0.003008 0.007783 0.005004 7.35973 0.04786 13.74304 0.004318 -0.009421 0.003757 6.14891 6.59932 18.44376 0.000978 0.015615 0.005642 1.05467 8.68731 20.00389 -0.006475 -0.006133 -0.012798 6.05136 8.19995 18.52669 0.004140 0.004318 -0.002498 1.42872 7.08756 19.86650 0.009240 -0.013794 -0.000634 1.73400 2.19862 17.76253 0.008592 0.008214 0.007579 0.91073 1.58078 16.54426 0.001081 -0.003022 -0.000626 3.23639 22.11239 17.51375 0.001777 -0.000422 0.008209 4.09437 23.07421 18.42817 -0.017809 -0.012905 0.010933 -1.53097 24.34574 15.37341 -0.011390 -0.011327 -0.003454 -0.35978 25.34940 15.08378 -0.007195 0.010683 -0.004920 7.70314 1.83571 16.74393 -0.000755 -0.011611 -0.002044 7.33125 0.32142 16.99735 0.012172 0.031637 -0.003484 6.10493 4.87613 16.88731 0.001006 0.001101 -0.005087 4.66489 5.38819 17.26413 -0.001310 -0.002722 -0.009032 8.83642 7.93364 9.20023 -0.002254 0.001219 0.001778 4.73503 9.94326 10.30967 -0.002465 -0.004413 0.001348 5.81908 6.65362 14.11706 -0.001371 0.000977 0.006200 1.88410 19.03116 11.15791 -0.000503 -0.001095 -0.000059 5.86684 2.64342 18.81498 -0.000385 0.006167 -0.006550 7.78186 20.66659 9.20023 -0.002254 0.001219 0.001778 -0.77077 17.42220 16.68411 -0.003031 0.003261 0.001610 3.68047 22.67621 10.30967 -0.002465 -0.004413 0.001348 2.80504 15.69880 15.35857 -0.000065 -0.001239 0.002185 4.76452 19.38657 14.11706 -0.001371 0.000977 0.006200 2.93865 6.29821 11.15791 -0.000503 -0.001095 -0.000059 4.81228 15.37638 18.81498 -0.000385 0.006167 -0.006550 1.91013 12.65332 19.01614 -0.000648 -0.001449 -0.007544 0.28379 4.68924 16.68411 -0.003031 0.003261 0.001610 3.85959 2.96585 15.35857 -0.000065 -0.001239 0.002185 0.85558 25.38627 19.01614 -0.000648 -0.001449 -0.007544 1.62827 9.72865 10.34260 -0.003040 0.003296 0.003974 7.71399 10.30045 11.25478 -0.000544 -0.002540 -0.001264 3.05267 6.03977 15.65783 -0.011251 -0.002466 -0.003803 4.65700 19.67450 9.64036 0.001356 0.002491 0.002715 2.90770 3.59578 18.38751 0.001715 -0.003451 0.001544 0.57371 22.46161 10.34260 -0.003040 0.003296 0.003974 5.96163 16.20308 15.57050 0.001353 0.000033 -0.001589 6.65943 23.03340 11.25478 -0.000544 -0.002540 -0.001264 -0.16328 14.94512 14.53875 0.005466 -0.002045 -0.001272 1.99811 18.77272 15.65783 -0.011251 -0.002466 -0.003803 5.71156 6.94155 9.64036 0.001356 0.002491 0.002715 1.85314 16.32873 18.38751 0.001715 -0.003451 0.001544 4.72204 11.83077 19.86764 -0.002024 0.000863 -0.000242 7.01619 3.47012 15.57050 0.001353 0.000033 -0.001589 0.89128 2.21216 14.53875 0.005466 -0.002045 -0.001272 3.66748 24.56372 19.86764 -0.002024 0.000863 -0.000242 ----------------------------------------------------------------------------------- total drift: 0.001926 -0.031345 0.034834 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4454021921 eV energy without entropy= -1372.4454021921 energy(sigma->0) = -1372.44540219 d Force = 0.6003273E-03[ 0.216E-04, 0.118E-02] d Energy = 0.6252172E-03-0.249E-04 d Force =-0.6532130E+01[-0.652E+01,-0.654E+01] d Ewald =-0.6532131E+01 0.119E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.9198884E-03 (-0.1368530E-01) number of electron 1119.9999974 magnetization augmentation part 70.0678790 magnetization free energy = -0.135174128882E+04 energy without entropy= -0.135174128882E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2898659E-03 (-0.3239321E-03) number of electron 1119.9999974 magnetization augmentation part 70.0669490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8876 0.8876 free energy = -0.135174157868E+04 energy without entropy= -0.135174157868E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1720371E-04 (-0.6778708E-05) number of electron 1119.9999974 magnetization augmentation part 70.0674252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 1.0860 1.7347 free energy = -0.135174156148E+04 energy without entropy= -0.135174156148E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3940542E-05 (-0.5495036E-05) number of electron 1119.9999974 magnetization augmentation part 70.0674252 magnetization free energy = -0.135174155754E+04 energy without entropy= -0.135174155754E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3413 2 -42.7031 3 -43.3413 4 -42.7472 5 -42.8654 6 -42.8444 7 -42.6834 8 -42.7031 9 -42.5677 10 -42.7472 11 -42.8654 12 -42.8964 13 -42.8444 14 -42.6834 15 -42.5677 16 -42.8964 17 -98.0467 18 -98.7343 19 -98.6992 20 -98.1348 21 -98.0467 22 -98.4925 23 -98.7613 24 -98.7343 25 -98.6992 26 -98.1348 27 -98.5994 28 -98.4925 29 -98.7613 30 -98.4706 31 -98.5994 32 -98.4706 33 -77.6542 34 -77.8664 35 -77.8743 36 -77.1898 37 -78.8297 38 -77.6542 39 -78.0645 40 -78.4328 41 -78.2444 42 -78.4320 43 -77.6679 44 -78.2420 45 -78.3390 46 -77.4628 47 -78.3321 48 -78.0090 49 -77.9585 50 -77.8664 51 -78.2320 52 -78.3329 53 -77.8743 54 -78.1439 55 -78.5219 56 -78.2760 57 -78.2913 58 -77.8061 59 -77.1898 60 -77.8087 61 -78.0801 62 -78.5345 63 -78.5760 64 -78.8432 65 -78.6457 66 -78.8131 67 -78.4136 68 -78.1564 69 -78.8297 70 -78.7306 71 -79.1621 72 -78.5467 73 -78.6721 74 -78.8823 75 -78.1810 76 -78.0645 77 -78.4328 78 -78.0632 79 -78.2444 80 -78.4320 81 -77.6679 82 -78.2352 83 -78.2420 84 -78.3390 85 -77.4628 86 -78.1140 87 -78.3321 88 -78.0090 89 -77.9585 90 -78.1042 91 -78.2320 92 -78.3329 93 -78.0808 94 -78.1439 95 -78.5219 96 -78.1757 97 -78.2760 98 -78.2913 99 -77.8061 100 -78.1046 101 -77.8087 102 -78.0801 103 -77.8179 104 -78.5345 105 -78.8231 106 -78.1358 107 -78.8876 108 -78.5760 109 -78.8432 110 -78.6457 111 -78.7241 112 -78.8131 113 -78.4136 114 -78.1564 115 -78.7954 116 -78.7306 117 -79.1621 118 -79.2084 119 -78.5467 120 -78.6721 121 -78.8823 122 -78.6456 123 -78.1810 124 -78.5733 125 -78.0632 126 -78.2352 127 -78.1140 128 -78.1042 129 -78.0808 130 -78.1757 131 -78.1046 132 -77.8179 133 -78.8231 134 -78.1358 135 -78.8876 136 -78.7241 137 -78.7954 138 -79.2084 139 -78.6456 140 -78.5733 141 -42.5909 142 -42.1215 143 -41.8595 144 -42.1889 145 -41.8466 146 -42.1212 147 -41.4695 148 -41.5886 149 -42.3635 150 -42.4355 151 -41.9392 152 -41.8479 153 -41.7739 154 -42.2029 155 -41.7653 156 -41.2652 157 -42.5909 158 -42.0006 159 -42.3755 160 -42.1215 161 -42.0236 162 -42.4110 163 -41.5652 164 -42.1235 165 -42.8527 166 -42.1138 167 -42.0805 168 -41.8054 169 -41.6494 170 -42.3056 171 -41.8595 172 -42.6188 173 -42.1889 174 -42.2487 175 -41.3441 176 -43.0391 177 -41.5774 178 -40.9194 179 -41.8466 180 -42.1212 181 -41.4695 182 -41.8126 183 -41.5886 184 -42.3635 185 -42.4355 186 -42.3043 187 -41.9392 188 -41.8479 189 -41.7739 190 -42.1646 191 -42.2029 192 -41.7653 193 -41.2652 194 -41.6844 195 -42.0006 196 -42.3755 197 -42.6883 198 -42.0236 199 -42.4110 200 -42.8203 201 -41.5652 202 -42.1235 203 -42.8527 204 -42.1938 205 -42.1138 206 -42.0805 207 -41.8054 208 -41.9068 209 -41.6494 210 -42.1921 211 -42.3056 212 -42.1779 213 -42.6188 214 -42.2487 215 -41.3441 216 -43.0391 217 -41.5774 218 -40.9194 219 -41.8126 220 -42.3043 221 -42.1646 222 -41.6844 223 -42.6883 224 -42.8203 225 -42.1938 226 -41.9068 227 -42.1921 228 -42.1779 229 -39.1574 230 -38.5405 231 -38.7491 232 -38.6770 233 -38.8266 234 -39.1574 235 -38.9884 236 -38.5405 237 -38.7661 238 -38.7491 239 -38.6770 240 -38.8266 241 -38.7966 242 -38.9884 243 -38.7661 244 -38.7966 245 -96.5115 246 -96.3279 247 -97.0213 248 -96.6665 249 -96.7240 250 -96.5115 251 -97.3717 252 -96.3279 253 -97.2514 254 -97.0213 255 -96.6665 256 -96.7240 257 -96.1779 258 -97.3717 259 -97.2514 260 -96.1779 E-fermi : -3.4433 XC(G=0): -4.1922 alpha+bet : -3.4415 Fermi energy: -3.4432508395 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8639 2.00000 2 -31.8639 2.00000 3 -31.7098 2.00000 4 -31.7098 2.00000 5 -31.5544 2.00000 6 -31.5544 2.00000 7 -31.5235 2.00000 8 -31.5235 2.00000 9 -31.5006 2.00000 10 -31.5006 2.00000 11 -31.4765 2.00000 12 -31.4765 2.00000 13 -31.3960 2.00000 14 -31.3960 2.00000 15 -31.2613 2.00000 16 -31.2613 2.00000 17 -27.1819 2.00000 18 -27.1819 2.00000 19 -27.1405 2.00000 20 -27.1405 2.00000 21 -27.0379 2.00000 22 -27.0379 2.00000 23 -26.9548 2.00000 24 -26.9548 2.00000 25 -26.8936 2.00000 26 -26.8936 2.00000 27 -26.8235 2.00000 28 -26.8235 2.00000 29 -26.4798 2.00000 30 -26.4798 2.00000 31 -26.3821 2.00000 32 -26.3821 2.00000 33 -23.8784 2.00000 34 -23.8783 2.00000 35 -23.7857 2.00000 36 -23.7857 2.00000 37 -23.6415 2.00000 38 -23.6415 2.00000 39 -23.6057 2.00000 40 -23.6049 2.00000 41 -23.5998 2.00000 42 -23.5985 2.00000 43 -23.5071 2.00000 44 -23.5069 2.00000 45 -23.4535 2.00000 46 -23.4533 2.00000 47 -23.4346 2.00000 48 -23.4339 2.00000 49 -23.3988 2.00000 50 -23.3975 2.00000 51 -23.3833 2.00000 52 -23.3832 2.00000 53 -23.3192 2.00000 54 -23.3186 2.00000 55 -23.2970 2.00000 56 -23.2970 2.00000 57 -23.2814 2.00000 58 -23.2810 2.00000 59 -23.2492 2.00000 60 -23.2485 2.00000 61 -23.2040 2.00000 62 -23.2035 2.00000 63 -23.1822 2.00000 64 -23.1819 2.00000 65 -23.1779 2.00000 66 -23.1779 2.00000 67 -23.1700 2.00000 68 -23.1690 2.00000 69 -23.1022 2.00000 70 -23.1019 2.00000 71 -22.9735 2.00000 72 -22.9735 2.00000 73 -22.9651 2.00000 74 -22.9645 2.00000 75 -22.9523 2.00000 76 -22.9516 2.00000 77 -22.9191 2.00000 78 -22.9187 2.00000 79 -22.9089 2.00000 80 -22.9084 2.00000 81 -22.8816 2.00000 82 -22.8815 2.00000 83 -22.8592 2.00000 84 -22.8588 2.00000 85 -22.8356 2.00000 86 -22.8356 2.00000 87 -22.7963 2.00000 88 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11.26080 0.000679 -0.009909 0.000807 1.84701 5.49563 14.06506 0.001792 0.010004 -0.002459 6.11866 13.11095 20.45324 -0.003236 -0.002915 -0.003778 0.67967 14.93160 17.76296 0.008402 0.007723 0.006531 6.62448 21.12652 11.86223 0.005554 0.007982 0.004457 1.08874 4.18348 13.62271 -0.005824 -0.008126 -0.003349 6.53671 14.62578 20.92066 0.002855 0.002088 -0.001371 -0.14342 14.31356 16.54455 0.001788 -0.002970 0.000988 1.61754 20.51661 16.64603 -0.009228 0.003379 0.003767 6.03830 4.93167 8.80554 0.017799 0.005163 -0.006551 1.57617 18.15511 19.71465 0.008572 0.000201 0.000014 4.29086 9.37928 17.51362 0.003909 -0.000192 0.010383 0.85427 21.10739 17.91012 -0.001779 -0.007851 -0.008238 7.44948 4.57891 8.26142 -0.019714 0.009735 0.005193 0.39880 18.01565 20.69474 0.000983 0.004204 0.004507 5.14815 10.34134 18.42891 -0.016619 -0.018671 0.005072 6.45521 23.44104 13.39260 -0.015206 -0.005002 0.002871 0.04867 2.45975 11.26626 0.001455 -0.005054 0.002648 -0.47703 11.61191 15.37280 -0.010120 -0.011223 -0.003822 4.94280 23.63365 13.61375 0.010322 -0.008112 -0.003422 0.88049 1.75059 12.45088 -0.005365 -0.001657 -0.001372 0.69317 12.61674 15.08314 -0.007945 0.004496 -0.005339 -0.00187 21.23976 11.80553 -0.000182 -0.008175 -0.000983 7.75616 4.29005 13.83829 0.005238 -0.001842 -0.002748 -0.40365 13.84550 21.18565 0.002291 -0.013074 -0.003470 6.64902 14.56874 16.74373 -0.000173 -0.015984 0.002271 0.13367 21.06807 13.35548 -0.000866 -0.000870 0.001096 7.36126 4.20812 12.31543 0.004978 0.003774 -0.001136 -0.07826 15.26484 20.62075 0.003592 0.012843 -0.006976 6.27707 13.05447 16.99694 0.010020 0.027607 -0.004119 1.05293 20.95226 8.96080 0.003899 -0.000432 0.002313 5.05049 17.60895 16.88694 0.000258 0.001416 -0.004928 1.54066 19.91833 7.87191 0.002898 0.001050 0.001251 3.61036 18.12137 17.26365 0.003044 -0.003661 -0.007758 6.82625 1.52538 13.77280 0.002543 0.007067 0.004179 7.35986 0.04768 13.74316 0.000086 -0.005622 0.000090 6.14894 6.59977 18.44389 0.001571 0.016115 0.006628 1.05506 8.68753 20.00321 -0.004421 0.004239 -0.005043 6.05145 8.20033 18.52739 0.004864 0.002446 -0.001965 1.42864 7.08792 19.86676 0.012134 -0.015920 0.000184 1.73423 2.19865 17.76296 0.008402 0.007723 0.006531 0.91114 1.58061 16.54455 0.001788 -0.002970 0.000988 3.23630 22.11223 17.51362 0.003909 -0.000192 0.010383 4.09359 23.07429 18.42891 -0.016619 -0.018671 0.005072 -1.53159 24.34487 15.37280 -0.010120 -0.011223 -0.003822 -0.36139 25.34969 15.08314 -0.007945 0.004496 -0.005339 7.70358 1.83578 16.74373 -0.000173 -0.015984 0.002271 7.33162 0.32151 16.99694 0.010020 0.027607 -0.004119 6.10505 4.87599 16.88694 0.000258 0.001416 -0.004928 4.66492 5.38841 17.26365 0.003044 -0.003661 -0.007758 8.83639 7.93374 9.20023 -0.001391 0.000669 0.001881 4.73496 9.94320 10.30994 -0.002350 -0.003804 0.001561 5.81920 6.65349 14.11698 -0.002492 0.001541 0.006627 1.88410 19.03099 11.15806 -0.000347 -0.000728 0.000168 5.86700 2.64373 18.81474 0.000101 0.005562 -0.005846 7.78183 20.66669 9.20023 -0.001391 0.000669 0.001881 -0.77081 17.42246 16.68420 -0.002303 0.002330 0.001558 3.68040 22.67616 10.30994 -0.002350 -0.003804 0.001561 2.80503 15.69873 15.35856 0.000014 -0.001131 0.002417 4.76464 19.38645 14.11698 -0.002492 0.001541 0.006627 2.93866 6.29804 11.15806 -0.000347 -0.000728 0.000168 4.81244 15.37669 18.81474 0.000101 0.005562 -0.005846 1.91007 12.65310 19.01594 -0.000804 -0.000987 -0.006893 0.28375 4.68950 16.68420 -0.002303 0.002330 0.001558 3.85958 2.96578 15.35856 0.000014 -0.001131 0.002417 0.85552 25.38606 19.01594 -0.000804 -0.000987 -0.006893 1.62819 9.72863 10.34278 -0.002728 0.003259 0.003498 7.71391 10.30027 11.25498 0.000030 -0.002570 -0.001164 3.05243 6.03977 15.65759 -0.010360 -0.002818 -0.003200 4.65704 19.67437 9.64044 0.000557 0.002282 0.001935 2.90817 3.59598 18.38766 0.000176 -0.004014 0.001989 0.57363 22.46158 10.34278 -0.002728 0.003259 0.003498 5.96158 16.20286 15.57048 0.002144 0.000311 -0.001550 6.65935 23.03322 11.25498 0.000030 -0.002570 -0.001164 -0.16302 14.94470 14.53885 0.004557 -0.001356 -0.001110 1.99788 18.77273 15.65759 -0.010360 -0.002818 -0.003200 5.71160 6.94142 9.64044 0.000557 0.002282 0.001935 1.85362 16.32894 18.38766 0.000176 -0.004014 0.001989 4.72180 11.83030 19.86804 -0.001399 0.001531 -0.000777 7.01614 3.46991 15.57048 0.002144 0.000311 -0.001550 0.89154 2.21174 14.53885 0.004557 -0.001356 -0.001110 3.66724 24.56326 19.86804 -0.001399 0.001531 -0.000777 ----------------------------------------------------------------------------------- total drift: -0.015757 -0.013610 0.023520 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4459762785 eV energy without entropy= -1372.4459762785 energy(sigma->0) = -1372.44597628 d Force = 0.5315560E-03[ 0.390E-03, 0.673E-03] d Energy = 0.5740863E-03-0.425E-04 d Force = 0.3119273E+00[ 0.313E+00, 0.311E+00] d Ewald = 0.3119278E+00-0.515E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000574 1 .order -0.000532 -0.000673 -0.000390 (g-gl).g = 0.271E-02 g.g = 0.296E-02 gl.gl = 0.385E-02 g(Force) = 0.296E-02 g(Stress)= 0.000E+00 ortho =-0.528E-04 gamma = 0.70310 trial = 0.23024 opt step = 0.36142 (harmonic = 0.54673) maximal distance =0.00115876 next E = -1372.446095 (d E = -0.00069) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.4851330E-03 (-0.4462972E-02) number of electron 1119.9999974 magnetization augmentation part 70.0687538 magnetization free energy = -0.135174204661E+04 energy without entropy= -0.135174204661E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.9591877E-04 (-0.1100855E-03) number of electron 1119.9999974 magnetization augmentation part 70.0681148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9095 0.9095 free energy = -0.135174214253E+04 energy without entropy= -0.135174214253E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.5550028E-05 (-0.2152773E-05) number of electron 1119.9999974 magnetization augmentation part 70.0681148 magnetization free energy = -0.135174213698E+04 energy without entropy= -0.135174213698E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3423 2 -42.7033 3 -43.3423 4 -42.7469 5 -42.8659 6 -42.8445 7 -42.6833 8 -42.7033 9 -42.5675 10 -42.7469 11 -42.8659 12 -42.8967 13 -42.8445 14 -42.6833 15 -42.5675 16 -42.8967 17 -98.0471 18 -98.7343 19 -98.6994 20 -98.1348 21 -98.0471 22 -98.4925 23 -98.7614 24 -98.7343 25 -98.6994 26 -98.1348 27 -98.5993 28 -98.4925 29 -98.7614 30 -98.4706 31 -98.5993 32 -98.4706 33 -77.6557 34 -77.8637 35 -77.8745 36 -77.1903 37 -78.8301 38 -77.6557 39 -78.0636 40 -78.4340 41 -78.2438 42 -78.4311 43 -77.6687 44 -78.2441 45 -78.3409 46 -77.4597 47 -78.3323 48 -78.0089 49 -77.9594 50 -77.8637 51 -78.2315 52 -78.3334 53 -77.8745 54 -78.1455 55 -78.5227 56 -78.2748 57 -78.2904 58 -77.8060 59 -77.1903 60 -77.8073 61 -78.0795 62 -78.5352 63 -78.5767 64 -78.8432 65 -78.6445 66 -78.8125 67 -78.4140 68 -78.1566 69 -78.8301 70 -78.7294 71 -79.1623 72 -78.5470 73 -78.6722 74 -78.8825 75 -78.1806 76 -78.0636 77 -78.4340 78 -78.0627 79 -78.2438 80 -78.4311 81 -77.6687 82 -78.2350 83 -78.2441 84 -78.3409 85 -77.4597 86 -78.1124 87 -78.3323 88 -78.0089 89 -77.9594 90 -78.1058 91 -78.2315 92 -78.3334 93 -78.0803 94 -78.1455 95 -78.5227 96 -78.1757 97 -78.2748 98 -78.2904 99 -77.8060 100 -78.1038 101 -77.8073 102 -78.0795 103 -77.8177 104 -78.5352 105 -78.8230 106 -78.1372 107 -78.8885 108 -78.5767 109 -78.8432 110 -78.6445 111 -78.7239 112 -78.8125 113 -78.4140 114 -78.1566 115 -78.7945 116 -78.7294 117 -79.1623 118 -79.2077 119 -78.5470 120 -78.6722 121 -78.8825 122 -78.6460 123 -78.1806 124 -78.5719 125 -78.0627 126 -78.2350 127 -78.1124 128 -78.1058 129 -78.0803 130 -78.1757 131 -78.1038 132 -77.8177 133 -78.8230 134 -78.1372 135 -78.8885 136 -78.7239 137 -78.7945 138 -79.2077 139 -78.6460 140 -78.5719 141 -42.5928 142 -42.1227 143 -41.8609 144 -42.1897 145 -41.8488 146 -42.1201 147 -41.4686 148 -41.5879 149 -42.3651 150 -42.4351 151 -41.9391 152 -41.8470 153 -41.7752 154 -42.2013 155 -41.7669 156 -41.2650 157 -42.5928 158 -41.9984 159 -42.3753 160 -42.1227 161 -42.0236 162 -42.4116 163 -41.5651 164 -42.1235 165 -42.8541 166 -42.1141 167 -42.0811 168 -41.8051 169 -41.6495 170 -42.3055 171 -41.8609 172 -42.6185 173 -42.1897 174 -42.2477 175 -41.3440 176 -43.0416 177 -41.5770 178 -40.9211 179 -41.8488 180 -42.1201 181 -41.4686 182 -41.8122 183 -41.5879 184 -42.3651 185 -42.4351 186 -42.3037 187 -41.9391 188 -41.8470 189 -41.7752 190 -42.1640 191 -42.2013 192 -41.7669 193 -41.2650 194 -41.6823 195 -41.9984 196 -42.3753 197 -42.6880 198 -42.0236 199 -42.4116 200 -42.8182 201 -41.5651 202 -42.1235 203 -42.8541 204 -42.1928 205 -42.1141 206 -42.0811 207 -41.8051 208 -41.9079 209 -41.6495 210 -42.1920 211 -42.3055 212 -42.1768 213 -42.6185 214 -42.2477 215 -41.3440 216 -43.0416 217 -41.5770 218 -40.9211 219 -41.8122 220 -42.3037 221 -42.1640 222 -41.6823 223 -42.6880 224 -42.8182 225 -42.1928 226 -41.9079 227 -42.1920 228 -42.1768 229 -39.1574 230 -38.5404 231 -38.7490 232 -38.6770 233 -38.8264 234 -39.1574 235 -38.9884 236 -38.5404 237 -38.7660 238 -38.7490 239 -38.6770 240 -38.8264 241 -38.7961 242 -38.9884 243 -38.7660 244 -38.7961 245 -96.5114 246 -96.3281 247 -97.0213 248 -96.6665 249 -96.7238 250 -96.5114 251 -97.3720 252 -96.3281 253 -97.2514 254 -97.0213 255 -96.6665 256 -96.7238 257 -96.1783 258 -97.3720 259 -97.2514 260 -96.1783 E-fermi : -3.4428 XC(G=0): -4.1925 alpha+bet : -3.4415 Fermi energy: -3.4428032119 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8639 2.00000 2 -31.8639 2.00000 3 -31.7097 2.00000 4 -31.7097 2.00000 5 -31.5541 2.00000 6 -31.5541 2.00000 7 -31.5230 2.00000 8 -31.5230 2.00000 9 -31.5004 2.00000 10 -31.5004 2.00000 11 -31.4764 2.00000 12 -31.4764 2.00000 13 -31.3960 2.00000 14 -31.3960 2.00000 15 -31.2612 2.00000 16 -31.2612 2.00000 17 -27.1813 2.00000 18 -27.1812 2.00000 19 -27.1405 2.00000 20 -27.1405 2.00000 21 -27.0395 2.00000 22 -27.0395 2.00000 23 -26.9552 2.00000 24 -26.9552 2.00000 25 -26.8942 2.00000 26 -26.8942 2.00000 27 -26.8242 2.00000 28 -26.8242 2.00000 29 -26.4814 2.00000 30 -26.4813 2.00000 31 -26.3835 2.00000 32 -26.3835 2.00000 33 -23.8773 2.00000 34 -23.8773 2.00000 35 -23.7860 2.00000 36 -23.7859 2.00000 37 -23.6408 2.00000 38 -23.6408 2.00000 39 -23.6062 2.00000 40 -23.6053 2.00000 41 -23.6004 2.00000 42 -23.5991 2.00000 43 -23.5074 2.00000 44 -23.5072 2.00000 45 -23.4545 2.00000 46 -23.4544 2.00000 47 -23.4341 2.00000 48 -23.4334 2.00000 49 -23.3987 2.00000 50 -23.3974 2.00000 51 -23.3835 2.00000 52 -23.3834 2.00000 53 -23.3185 2.00000 54 -23.3179 2.00000 55 -23.2966 2.00000 56 -23.2965 2.00000 57 -23.2809 2.00000 58 -23.2804 2.00000 59 -23.2482 2.00000 60 -23.2475 2.00000 61 -23.2044 2.00000 62 -23.2038 2.00000 63 -23.1813 2.00000 64 -23.1811 2.00000 65 -23.1784 2.00000 66 -23.1784 2.00000 67 -23.1710 2.00000 68 -23.1700 2.00000 69 -23.1028 2.00000 70 -23.1025 2.00000 71 -22.9740 2.00000 72 -22.9740 2.00000 73 -22.9653 2.00000 74 -22.9647 2.00000 75 -22.9520 2.00000 76 -22.9513 2.00000 77 -22.9198 2.00000 78 -22.9195 2.00000 79 -22.9078 2.00000 80 -22.9073 2.00000 81 -22.8821 2.00000 82 -22.8820 2.00000 83 -22.8594 2.00000 84 -22.8589 2.00000 85 -22.8356 2.00000 86 -22.8356 2.00000 87 -22.7970 2.00000 88 -22.7968 2.00000 89 -22.7828 2.00000 90 -22.7827 2.00000 91 -22.7458 2.00000 92 -22.7453 2.00000 93 -22.7294 2.00000 94 -22.7288 2.00000 95 -22.7272 2.00000 96 -22.7266 2.00000 97 -22.7107 2.00000 98 -22.7106 2.00000 99 -22.6959 2.00000 100 -22.6952 2.00000 101 -22.6834 2.00000 102 -22.6833 2.00000 103 -22.6390 2.00000 104 -22.6390 2.00000 105 -22.6198 2.00000 106 -22.6184 2.00000 107 -22.6091 2.00000 108 -22.6087 2.00000 109 -22.5903 2.00000 110 -22.5902 2.00000 111 -22.5323 2.00000 112 -22.5323 2.00000 113 -22.4031 2.00000 114 -22.4029 2.00000 115 -22.3089 2.00000 116 -22.3089 2.00000 117 -22.2236 2.00000 118 -22.2236 2.00000 119 -22.1830 2.00000 120 -22.1829 2.00000 121 -22.1613 2.00000 122 -22.1612 2.00000 123 -22.1016 2.00000 124 -22.1016 2.00000 125 -16.9977 2.00000 126 -16.9977 2.00000 127 -16.8487 2.00000 128 -16.8487 2.00000 129 -16.6744 2.00000 130 -16.6743 2.00000 131 -16.3819 2.00000 132 -16.3819 2.00000 133 -16.2544 2.00000 134 -16.2543 2.00000 135 -16.1753 2.00000 136 -16.1753 2.00000 137 -15.9288 2.00000 138 -15.9288 2.00000 139 -15.8025 2.00000 140 -15.8025 2.00000 141 -15.4253 2.00000 142 -15.4253 2.00000 143 -15.3006 2.00000 144 -15.3006 2.00000 145 -15.2712 2.00000 146 -15.2711 2.00000 147 -15.2422 2.00000 148 -15.2421 2.00000 149 -15.2094 2.00000 150 -15.2093 2.00000 151 -15.1832 2.00000 152 -15.1832 2.00000 153 -15.1428 2.00000 154 -15.1428 2.00000 155 -15.0972 2.00000 156 -15.0971 2.00000 157 -15.0554 2.00000 158 -15.0554 2.00000 159 -15.0447 2.00000 160 -15.0446 2.00000 161 -15.0411 2.00000 162 -15.0410 2.00000 163 -15.0234 2.00000 164 -15.0234 2.00000 165 -15.0102 2.00000 166 -15.0102 2.00000 167 -15.0008 2.00000 168 -15.0005 2.00000 169 -14.9981 2.00000 170 -14.9979 2.00000 171 -14.9807 2.00000 172 -14.9806 2.00000 173 -14.9615 2.00000 174 -14.9615 2.00000 175 -14.9387 2.00000 176 -14.9386 2.00000 177 -14.9261 2.00000 178 -14.9260 2.00000 179 -14.9085 2.00000 180 -14.9085 2.00000 181 -14.8830 2.00000 182 -14.8830 2.00000 183 -14.7945 2.00000 184 -14.7945 2.00000 185 -14.7631 2.00000 186 -14.7631 2.00000 187 -14.6746 2.00000 188 -14.6746 2.00000 189 -13.1560 2.00000 190 -13.1533 2.00000 191 -13.1207 2.00000 192 -13.1185 2.00000 193 -12.8800 2.00000 194 -12.8723 2.00000 195 -12.8244 2.00000 196 -12.8162 2.00000 197 -12.7313 2.00000 198 -12.7086 2.00000 199 -12.5222 2.00000 200 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4.20806 12.31537 0.004386 0.003428 -0.001301 -0.07837 15.26467 20.62087 0.004026 0.012235 -0.007955 6.27728 13.05452 16.99670 0.008757 0.025265 -0.004641 1.05307 20.95230 8.96086 0.003904 0.000097 0.002327 5.05056 17.60887 16.88673 -0.000079 0.001652 -0.005470 1.54087 19.91837 7.87200 0.002842 0.001217 0.001241 3.61038 18.12149 17.26337 0.004788 -0.003998 -0.007556 6.82632 1.52529 13.77291 0.002226 0.006746 0.003651 7.35993 0.04758 13.74322 -0.002342 -0.003529 -0.002047 6.14896 6.60003 18.44397 0.001848 0.016454 0.007313 1.05529 8.68765 20.00283 -0.003197 0.009940 -0.000817 6.05151 8.20055 18.52778 0.005331 0.001329 -0.001330 1.42859 7.08813 19.86691 0.013682 -0.016901 0.000581 1.73436 2.19866 17.76320 0.008191 0.007390 0.005923 0.91137 1.58051 16.54471 0.001986 -0.002753 0.001521 3.23625 22.11215 17.51354 0.004421 -0.000149 0.011603 4.09315 23.07435 18.42933 -0.016090 -0.021738 0.001877 -1.53194 24.34437 15.37245 -0.009282 -0.011059 -0.004251 -0.36231 25.34986 15.08277 -0.008395 0.001251 -0.005645 7.70384 1.83582 16.74361 0.000066 -0.018544 0.004441 7.33184 0.32157 16.99670 0.008757 0.025265 -0.004641 6.10512 4.87592 16.88673 -0.000079 0.001652 -0.005470 4.66494 5.38854 17.26337 0.004788 -0.003998 -0.007556 8.83638 7.93379 9.20022 -0.001164 0.000506 0.001978 4.73492 9.94317 10.31009 -0.002514 -0.003805 0.001763 5.81927 6.65342 14.11693 -0.002807 0.001636 0.006534 1.88411 19.03089 11.15815 -0.000296 -0.000477 0.000480 5.86709 2.64391 18.81460 0.000526 0.005747 -0.005778 7.78182 20.66674 9.20022 -0.001164 0.000506 0.001978 -0.77084 17.42260 16.68425 -0.002247 0.002167 0.001125 3.68036 22.67612 10.31009 -0.002514 -0.003805 0.001763 2.80502 15.69869 15.35856 0.000011 -0.001238 0.002492 4.76471 19.38638 14.11693 -0.002807 0.001636 0.006534 2.93867 6.29794 11.15815 -0.000296 -0.000477 0.000480 4.81253 15.37686 18.81460 0.000526 0.005747 -0.005778 1.91004 12.65298 19.01582 -0.000701 -0.000819 -0.006921 0.28372 4.68965 16.68425 -0.002247 0.002167 0.001125 3.85958 2.96573 15.35856 0.000011 -0.001238 0.002492 0.85548 25.38593 19.01582 -0.000701 -0.000819 -0.006921 1.62814 9.72861 10.34288 -0.002940 0.003193 0.003690 7.71387 10.30017 11.25510 0.000059 -0.002844 -0.000956 3.05230 6.03978 15.65746 -0.010565 -0.002684 -0.003569 4.65706 19.67430 9.64048 0.000291 0.002071 0.001458 2.90845 3.59610 18.38775 -0.000308 -0.003984 0.002303 0.57358 22.46157 10.34288 -0.002940 0.003193 0.003690 5.96156 16.20274 15.57047 0.002319 -0.000191 -0.001853 6.65931 23.03312 11.25510 0.000059 -0.002844 -0.000956 -0.16287 14.94446 14.53891 0.004103 -0.001803 -0.001030 1.99774 18.77273 15.65746 -0.010565 -0.002684 -0.003569 5.71162 6.94134 9.64048 0.000291 0.002071 0.001458 1.85389 16.32906 18.38775 -0.000308 -0.003984 0.002303 4.72166 11.83004 19.86827 -0.001576 0.000969 -0.000567 7.01611 3.46979 15.57047 0.002319 -0.000191 -0.001853 0.89169 2.21151 14.53891 0.004103 -0.001803 -0.001030 3.66710 24.56299 19.86827 -0.001576 0.000969 -0.000567 ----------------------------------------------------------------------------------- total drift: -0.007255 -0.019449 0.041582 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4462064617 eV energy without entropy= -1372.4462064617 energy(sigma->0) = -1372.44620646 d Force = 0.2083547E-03[ 0.195E-03, 0.222E-03] d Energy = 0.2301832E-03-0.218E-04 d Force = 0.1786258E+00[ 0.179E+00, 0.178E+00] d Ewald = 0.1786260E+00-0.237E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.6102445E-03 (-0.1757874E-01) number of electron 1119.9999973 magnetization augmentation part 70.0707417 magnetization free energy = -0.135174275278E+04 energy without entropy= -0.135174275278E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3599737E-03 (-0.4111144E-03) number of electron 1119.9999973 magnetization augmentation part 70.0695856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9189 0.9189 free energy = -0.135174311275E+04 energy without entropy= -0.135174311275E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1929826E-04 (-0.9461865E-05) number of electron 1119.9999973 magnetization augmentation part 70.0701150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 1.0738 1.7849 free energy = -0.135174309345E+04 energy without entropy= -0.135174309345E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4198533E-05 (-0.7156608E-05) number of electron 1119.9999973 magnetization augmentation part 70.0701150 magnetization free energy = -0.135174308925E+04 energy without entropy= -0.135174308925E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3452 2 -42.7039 3 -43.3452 4 -42.7461 5 -42.8672 6 -42.8446 7 -42.6832 8 -42.7039 9 -42.5670 10 -42.7461 11 -42.8672 12 -42.8975 13 -42.8446 14 -42.6832 15 -42.5670 16 -42.8975 17 -98.0465 18 -98.7346 19 -98.6982 20 -98.1323 21 -98.0465 22 -98.4909 23 -98.7631 24 -98.7346 25 -98.6982 26 -98.1323 27 -98.5981 28 -98.4909 29 -98.7631 30 -98.4695 31 -98.5981 32 -98.4695 33 -77.6558 34 -77.8611 35 -77.8789 36 -77.1899 37 -78.8303 38 -77.6558 39 -78.0630 40 -78.4358 41 -78.2447 42 -78.4322 43 -77.6683 44 -78.2438 45 -78.3424 46 -77.4581 47 -78.3309 48 -78.0078 49 -77.9593 50 -77.8611 51 -78.2323 52 -78.3341 53 -77.8789 54 -78.1439 55 -78.5240 56 -78.2763 57 -78.2883 58 -77.8036 59 -77.1899 60 -77.8054 61 -78.0791 62 -78.5359 63 -78.5768 64 -78.8435 65 -78.6446 66 -78.8118 67 -78.4157 68 -78.1545 69 -78.8303 70 -78.7289 71 -79.1638 72 -78.5466 73 -78.6729 74 -78.8826 75 -78.1807 76 -78.0630 77 -78.4358 78 -78.0615 79 -78.2447 80 -78.4322 81 -77.6683 82 -78.2346 83 -78.2438 84 -78.3424 85 -77.4581 86 -78.1114 87 -78.3309 88 -78.0078 89 -77.9593 90 -78.1045 91 -78.2323 92 -78.3341 93 -78.0790 94 -78.1439 95 -78.5240 96 -78.1775 97 -78.2763 98 -78.2883 99 -77.8036 100 -78.1032 101 -77.8054 102 -78.0791 103 -77.8163 104 -78.5359 105 -78.8228 106 -78.1362 107 -78.8899 108 -78.5768 109 -78.8435 110 -78.6446 111 -78.7233 112 -78.8118 113 -78.4157 114 -78.1545 115 -78.7947 116 -78.7289 117 -79.1638 118 -79.2060 119 -78.5466 120 -78.6729 121 -78.8826 122 -78.6460 123 -78.1807 124 -78.5716 125 -78.0615 126 -78.2346 127 -78.1114 128 -78.1045 129 -78.0790 130 -78.1775 131 -78.1032 132 -77.8163 133 -78.8228 134 -78.1362 135 -78.8899 136 -78.7233 137 -78.7947 138 -79.2060 139 -78.6460 140 -78.5716 141 -42.5956 142 -42.1253 143 -41.8634 144 -42.1918 145 -41.8525 146 -42.1184 147 -41.4673 148 -41.5870 149 -42.3674 150 -42.4341 151 -41.9385 152 -41.8460 153 -41.7765 154 -42.1981 155 -41.7699 156 -41.2646 157 -42.5956 158 -41.9947 159 -42.3756 160 -42.1253 161 -42.0229 162 -42.4132 163 -41.5649 164 -42.1236 165 -42.8561 166 -42.1146 167 -42.0823 168 -41.8051 169 -41.6496 170 -42.3052 171 -41.8634 172 -42.6180 173 -42.1918 174 -42.2457 175 -41.3444 176 -43.0459 177 -41.5759 178 -40.9244 179 -41.8525 180 -42.1184 181 -41.4673 182 -41.8113 183 -41.5870 184 -42.3674 185 -42.4341 186 -42.3032 187 -41.9385 188 -41.8460 189 -41.7765 190 -42.1631 191 -42.1981 192 -41.7699 193 -41.2646 194 -41.6777 195 -41.9947 196 -42.3756 197 -42.6861 198 -42.0229 199 -42.4132 200 -42.8146 201 -41.5649 202 -42.1236 203 -42.8561 204 -42.1910 205 -42.1146 206 -42.0823 207 -41.8051 208 -41.9102 209 -41.6496 210 -42.1909 211 -42.3052 212 -42.1748 213 -42.6180 214 -42.2457 215 -41.3444 216 -43.0459 217 -41.5759 218 -40.9244 219 -41.8113 220 -42.3032 221 -42.1631 222 -41.6777 223 -42.6861 224 -42.8146 225 -42.1910 226 -41.9102 227 -42.1909 228 -42.1748 229 -39.1575 230 -38.5399 231 -38.7486 232 -38.6770 233 -38.8257 234 -39.1575 235 -38.9884 236 -38.5400 237 -38.7654 238 -38.7486 239 -38.6770 240 -38.8257 241 -38.7948 242 -38.9884 243 -38.7654 244 -38.7948 245 -96.5113 246 -96.3288 247 -97.0210 248 -96.6665 249 -96.7225 250 -96.5113 251 -97.3725 252 -96.3288 253 -97.2518 254 -97.0210 255 -96.6665 256 -96.7225 257 -96.1784 258 -97.3725 259 -97.2518 260 -96.1784 E-fermi : -3.4418 XC(G=0): -4.1920 alpha+bet : -3.4415 Fermi energy: -3.4418136860 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8639 2.00000 2 -31.8639 2.00000 3 -31.7098 2.00000 4 -31.7098 2.00000 5 -31.5534 2.00000 6 -31.5534 2.00000 7 -31.5217 2.00000 8 -31.5217 2.00000 9 -31.4999 2.00000 10 -31.4999 2.00000 11 -31.4760 2.00000 12 -31.4760 2.00000 13 -31.3960 2.00000 14 -31.3960 2.00000 15 -31.2608 2.00000 16 -31.2608 2.00000 17 -27.1806 2.00000 18 -27.1806 2.00000 19 -27.1407 2.00000 20 -27.1407 2.00000 21 -27.0418 2.00000 22 -27.0418 2.00000 23 -26.9554 2.00000 24 -26.9554 2.00000 25 -26.8948 2.00000 26 -26.8948 2.00000 27 -26.8249 2.00000 28 -26.8249 2.00000 29 -26.4833 2.00000 30 -26.4832 2.00000 31 -26.3859 2.00000 32 -26.3859 2.00000 33 -23.8749 2.00000 34 -23.8749 2.00000 35 -23.7870 2.00000 36 -23.7870 2.00000 37 -23.6396 2.00000 38 -23.6396 2.00000 39 -23.6071 2.00000 40 -23.6062 2.00000 41 -23.6014 2.00000 42 -23.6001 2.00000 43 -23.5079 2.00000 44 -23.5077 2.00000 45 -23.4562 2.00000 46 -23.4561 2.00000 47 -23.4333 2.00000 48 -23.4327 2.00000 49 -23.3983 2.00000 50 -23.3971 2.00000 51 -23.3842 2.00000 52 -23.3841 2.00000 53 -23.3174 2.00000 54 -23.3167 2.00000 55 -23.2960 2.00000 56 -23.2958 2.00000 57 -23.2800 2.00000 58 -23.2796 2.00000 59 -23.2468 2.00000 60 -23.2461 2.00000 61 -23.2048 2.00000 62 -23.2043 2.00000 63 -23.1807 2.00000 64 -23.1805 2.00000 65 -23.1795 2.00000 66 -23.1795 2.00000 67 -23.1727 2.00000 68 -23.1717 2.00000 69 -23.1036 2.00000 70 -23.1033 2.00000 71 -22.9753 2.00000 72 -22.9752 2.00000 73 -22.9661 2.00000 74 -22.9655 2.00000 75 -22.9515 2.00000 76 -22.9509 2.00000 77 -22.9204 2.00000 78 -22.9201 2.00000 79 -22.9060 2.00000 80 -22.9056 2.00000 81 -22.8828 2.00000 82 -22.8828 2.00000 83 -22.8600 2.00000 84 -22.8595 2.00000 85 -22.8358 2.00000 86 -22.8358 2.00000 87 -22.7970 2.00000 88 -22.7968 2.00000 89 -22.7848 2.00000 90 -22.7848 2.00000 91 -22.7462 2.00000 92 -22.7457 2.00000 93 -22.7292 2.00000 94 -22.7287 2.00000 95 -22.7269 2.00000 96 -22.7263 2.00000 97 -22.7112 2.00000 98 -22.7111 2.00000 99 -22.6956 2.00000 100 -22.6949 2.00000 101 -22.6843 2.00000 102 -22.6842 2.00000 103 -22.6386 2.00000 104 -22.6386 2.00000 105 -22.6195 2.00000 106 -22.6182 2.00000 107 -22.6091 2.00000 108 -22.6088 2.00000 109 -22.5897 2.00000 110 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-0.005536 6.10525 4.87576 16.88632 -0.000753 0.002160 -0.005471 4.66497 5.38879 17.26282 0.009635 -0.004870 -0.006110 8.83634 7.93390 9.20022 -0.000671 0.000205 0.002183 4.73484 9.94310 10.31039 -0.002926 -0.003410 0.001565 5.81940 6.65328 14.11685 -0.003817 0.002227 0.006667 1.88412 19.03070 11.15831 -0.000128 0.000281 0.000882 5.86728 2.64426 18.81433 0.000961 0.005183 -0.005662 7.78178 20.66685 9.20022 -0.000671 0.000205 0.002183 -0.77089 17.42290 16.68435 -0.001953 0.001659 0.001127 3.68028 22.67606 10.31039 -0.002926 -0.003410 0.001565 2.80501 15.69860 15.35856 0.000282 -0.000924 0.002861 4.76484 19.38624 14.11685 -0.003817 0.002227 0.006667 2.93868 6.29774 11.15831 -0.000128 0.000281 0.000882 4.81272 15.37721 18.81433 0.000961 0.005183 -0.005662 1.90997 12.65274 19.01559 -0.000314 -0.000737 -0.006578 0.28367 4.68994 16.68435 -0.001953 0.001659 0.001127 3.85957 2.96565 15.35856 0.000282 -0.000924 0.002861 0.85541 25.38569 19.01559 -0.000314 -0.000737 -0.006578 1.62804 9.72858 10.34308 -0.002881 0.003857 0.004073 7.71377 10.29996 11.25534 0.000232 -0.003337 -0.000674 3.05204 6.03979 15.65719 -0.010455 -0.003219 -0.004141 4.65711 19.67415 9.64057 -0.000159 0.001610 0.000210 2.90899 3.59634 18.38793 -0.002571 -0.003976 0.001501 0.57348 22.46154 10.34308 -0.002881 0.003857 0.004073 5.96150 16.20250 15.57044 0.003033 -0.000614 -0.002213 6.65922 23.03292 11.25534 0.000232 -0.003337 -0.000674 -0.16256 14.94399 14.53903 0.003985 -0.001429 -0.001214 1.99748 18.77274 15.65719 -0.010455 -0.003219 -0.004141 5.71167 6.94119 9.64057 -0.000159 0.001610 0.000210 1.85443 16.32929 18.38793 -0.002571 -0.003976 0.001501 4.72138 11.82951 19.86873 -0.001115 0.001413 -0.000819 7.01606 3.46955 15.57044 0.003033 -0.000614 -0.002213 0.89200 2.21103 14.53903 0.003985 -0.001429 -0.001214 3.66683 24.56246 19.86873 -0.001115 0.001413 -0.000819 ----------------------------------------------------------------------------------- total drift: -0.018581 -0.003598 0.014655 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4464592029 eV energy without entropy= -1372.4464592029 energy(sigma->0) = -1372.44645920 d Force = 0.2069294E-03[ 0.246E-04, 0.389E-03] d Energy = 0.2527413E-03-0.458E-04 d Force = 0.3592258E+00[ 0.361E+00, 0.358E+00] d Ewald = 0.3592256E+00 0.227E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.7693832E-03 (-0.1491601E-01) number of electron 1119.9999973 magnetization augmentation part 70.0707241 magnetization free energy = -0.135174386283E+04 energy without entropy= -0.135174386283E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3247504E-03 (-0.3717834E-03) number of electron 1119.9999973 magnetization augmentation part 70.0705532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9580 0.9580 free energy = -0.135174418758E+04 energy without entropy= -0.135174418758E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1858400E-04 (-0.8646272E-05) number of electron 1119.9999973 magnetization augmentation part 70.0706400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 1.0266 1.6754 free energy = -0.135174416900E+04 energy without entropy= -0.135174416900E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1820736E-05 (-0.6294382E-05) number of electron 1119.9999973 magnetization augmentation part 70.0706400 magnetization free energy = -0.135174416718E+04 energy without entropy= -0.135174416718E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3447 2 -42.7049 3 -43.3447 4 -42.7464 5 -42.8668 6 -42.8438 7 -42.6847 8 -42.7049 9 -42.5673 10 -42.7464 11 -42.8668 12 -42.8978 13 -42.8438 14 -42.6847 15 -42.5673 16 -42.8978 17 -98.0471 18 -98.7347 19 -98.6989 20 -98.1321 21 -98.0471 22 -98.4916 23 -98.7628 24 -98.7347 25 -98.6989 26 -98.1321 27 -98.5982 28 -98.4916 29 -98.7628 30 -98.4699 31 -98.5982 32 -98.4699 33 -77.6547 34 -77.8648 35 -77.8761 36 -77.1893 37 -78.8305 38 -77.6547 39 -78.0641 40 -78.4364 41 -78.2459 42 -78.4346 43 -77.6672 44 -78.2426 45 -78.3420 46 -77.4558 47 -78.3313 48 -78.0072 49 -77.9596 50 -77.8648 51 -78.2323 52 -78.3354 53 -77.8761 54 -78.1437 55 -78.5222 56 -78.2767 57 -78.2884 58 -77.8045 59 -77.1893 60 -77.8068 61 -78.0796 62 -78.5364 63 -78.5769 64 -78.8438 65 -78.6439 66 -78.8116 67 -78.4178 68 -78.1551 69 -78.8305 70 -78.7282 71 -79.1648 72 -78.5468 73 -78.6738 74 -78.8818 75 -78.1804 76 -78.0641 77 -78.4364 78 -78.0632 79 -78.2459 80 -78.4346 81 -77.6672 82 -78.2339 83 -78.2426 84 -78.3420 85 -77.4558 86 -78.1112 87 -78.3313 88 -78.0072 89 -77.9596 90 -78.1039 91 -78.2323 92 -78.3354 93 -78.0795 94 -78.1437 95 -78.5222 96 -78.1767 97 -78.2767 98 -78.2884 99 -77.8045 100 -78.1042 101 -77.8068 102 -78.0796 103 -77.8157 104 -78.5364 105 -78.8238 106 -78.1381 107 -78.8878 108 -78.5769 109 -78.8438 110 -78.6439 111 -78.7233 112 -78.8116 113 -78.4178 114 -78.1551 115 -78.7956 116 -78.7282 117 -79.1648 118 -79.2054 119 -78.5468 120 -78.6738 121 -78.8818 122 -78.6479 123 -78.1804 124 -78.5708 125 -78.0632 126 -78.2339 127 -78.1112 128 -78.1039 129 -78.0795 130 -78.1767 131 -78.1042 132 -77.8157 133 -78.8238 134 -78.1381 135 -78.8878 136 -78.7233 137 -78.7956 138 -79.2054 139 -78.6479 140 -78.5708 141 -42.5929 142 -42.1264 143 -41.8634 144 -42.1942 145 -41.8508 146 -42.1205 147 -41.4676 148 -41.5876 149 -42.3658 150 -42.4331 151 -41.9382 152 -41.8477 153 -41.7712 154 -42.2013 155 -41.7715 156 -41.2678 157 -42.5929 158 -41.9963 159 -42.3786 160 -42.1264 161 -42.0234 162 -42.4127 163 -41.5659 164 -42.1263 165 -42.8561 166 -42.1138 167 -42.0832 168 -41.8038 169 -41.6489 170 -42.3054 171 -41.8634 172 -42.6160 173 -42.1942 174 -42.2477 175 -41.3485 176 -43.0405 177 -41.5784 178 -40.9211 179 -41.8508 180 -42.1205 181 -41.4676 182 -41.8086 183 -41.5876 184 -42.3658 185 -42.4331 186 -42.3032 187 -41.9382 188 -41.8477 189 -41.7712 190 -42.1662 191 -42.2013 192 -41.7715 193 -41.2678 194 -41.6814 195 -41.9963 196 -42.3786 197 -42.6844 198 -42.0234 199 -42.4127 200 -42.8143 201 -41.5659 202 -42.1263 203 -42.8561 204 -42.1955 205 -42.1138 206 -42.0832 207 -41.8038 208 -41.9133 209 -41.6489 210 -42.1896 211 -42.3054 212 -42.1741 213 -42.6160 214 -42.2477 215 -41.3485 216 -43.0405 217 -41.5784 218 -40.9211 219 -41.8086 220 -42.3032 221 -42.1662 222 -41.6814 223 -42.6844 224 -42.8143 225 -42.1955 226 -41.9133 227 -42.1896 228 -42.1741 229 -39.1574 230 -38.5403 231 -38.7488 232 -38.6774 233 -38.8257 234 -39.1574 235 -38.9889 236 -38.5403 237 -38.7655 238 -38.7488 239 -38.6774 240 -38.8257 241 -38.7940 242 -38.9889 243 -38.7655 244 -38.7940 245 -96.5112 246 -96.3287 247 -97.0211 248 -96.6674 249 -96.7233 250 -96.5112 251 -97.3729 252 -96.3287 253 -97.2530 254 -97.0211 255 -96.6674 256 -96.7233 257 -96.1777 258 -97.3729 259 -97.2530 260 -96.1777 E-fermi : -3.4425 XC(G=0): -4.1942 alpha+bet : -3.4415 Fermi energy: -3.4425059790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8639 2.00000 2 -31.8639 2.00000 3 -31.7103 2.00000 4 -31.7103 2.00000 5 -31.5534 2.00000 6 -31.5534 2.00000 7 -31.5210 2.00000 8 -31.5210 2.00000 9 -31.5000 2.00000 10 -31.5000 2.00000 11 -31.4762 2.00000 12 -31.4762 2.00000 13 -31.3964 2.00000 14 -31.3964 2.00000 15 -31.2611 2.00000 16 -31.2611 2.00000 17 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2.00000 164 -15.0230 2.00000 165 -15.0097 2.00000 166 -15.0097 2.00000 167 -15.0005 2.00000 168 -15.0003 2.00000 169 -14.9976 2.00000 170 -14.9975 2.00000 171 -14.9802 2.00000 172 -14.9802 2.00000 173 -14.9614 2.00000 174 -14.9614 2.00000 175 -14.9370 2.00000 176 -14.9369 2.00000 177 -14.9266 2.00000 178 -14.9265 2.00000 179 -14.9088 2.00000 180 -14.9088 2.00000 181 -14.8833 2.00000 182 -14.8833 2.00000 183 -14.7945 2.00000 184 -14.7945 2.00000 185 -14.7631 2.00000 186 -14.7630 2.00000 187 -14.6746 2.00000 188 -14.6746 2.00000 189 -13.1565 2.00000 190 -13.1538 2.00000 191 -13.1205 2.00000 192 -13.1183 2.00000 193 -12.8795 2.00000 194 -12.8718 2.00000 195 -12.8241 2.00000 196 -12.8162 2.00000 197 -12.7306 2.00000 198 -12.7081 2.00000 199 -12.5214 2.00000 200 -12.5206 2.00000 201 -12.4163 2.00000 202 -12.4163 2.00000 203 -12.3465 2.00000 204 -12.3385 2.00000 205 -11.8025 2.00000 206 -11.8024 2.00000 207 -11.7585 2.00000 208 -11.7578 2.00000 209 -11.5625 2.00000 210 -11.5574 2.00000 211 -11.4706 2.00000 212 -11.4667 2.00000 213 -11.4084 2.00000 214 -11.4073 2.00000 215 -11.3629 2.00000 216 -11.3608 2.00000 217 -11.3524 2.00000 218 -11.3486 2.00000 219 -11.3161 2.00000 220 -11.3078 2.00000 221 -11.2913 2.00000 222 -11.2816 2.00000 223 -11.2422 2.00000 224 -11.2252 2.00000 225 -11.1767 2.00000 226 -11.1610 2.00000 227 -11.1603 2.00000 228 -11.1586 2.00000 229 -11.0827 2.00000 230 -11.0779 2.00000 231 -11.0460 2.00000 232 -11.0324 2.00000 233 -11.0009 2.00000 234 -10.9955 2.00000 235 -10.9654 2.00000 236 -10.9650 2.00000 237 -10.9441 2.00000 238 -10.9358 2.00000 239 -10.9209 2.00000 240 -10.9099 2.00000 241 -10.8535 2.00000 242 -10.8533 2.00000 243 -10.8307 2.00000 244 -10.8214 2.00000 245 -10.8046 2.00000 246 -10.8032 2.00000 247 -10.7889 2.00000 248 -10.7653 2.00000 249 -10.7586 2.00000 250 -10.7444 2.00000 251 -10.7273 2.00000 252 -10.7251 2.00000 253 -10.6581 2.00000 254 -10.6316 2.00000 255 -10.5536 2.00000 256 -10.5126 2.00000 257 -10.4681 2.00000 258 -10.4540 2.00000 259 -10.4240 2.00000 260 -10.3643 2.00000 261 -10.3520 2.00000 262 -10.3477 2.00000 263 -10.3269 2.00000 264 -10.2972 2.00000 265 -10.2795 2.00000 266 -10.2777 2.00000 267 -10.2738 2.00000 268 -10.2263 2.00000 269 -10.1254 2.00000 270 -10.1253 2.00000 271 -10.0657 2.00000 272 -10.0623 2.00000 273 -10.0153 2.00000 274 -10.0139 2.00000 275 -9.9807 2.00000 276 -9.9727 2.00000 277 -9.9439 2.00000 278 -9.9438 2.00000 279 -9.8857 2.00000 280 -9.8821 2.00000 281 -9.8605 2.00000 282 -9.8601 2.00000 283 -9.8442 2.00000 284 -9.8418 2.00000 285 -9.7655 2.00000 286 -9.7654 2.00000 287 -9.7199 2.00000 288 -9.7151 2.00000 289 -9.6071 2.00000 290 -9.6053 2.00000 291 -9.5064 2.00000 292 -9.5039 2.00000 293 -9.2023 2.00000 294 -9.2012 2.00000 295 -9.0437 2.00000 296 -9.0367 2.00000 297 -8.8994 2.00000 298 -8.8839 2.00000 299 -8.8829 2.00000 300 -8.8591 2.00000 301 -8.8156 2.00000 302 -8.7749 2.00000 303 -8.6977 2.00000 304 -8.6977 2.00000 305 -8.6605 2.00000 306 -8.6456 2.00000 307 -8.5985 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6.03975 15.65689 -0.009893 -0.003034 -0.003385 4.65714 19.67404 9.64065 0.000086 0.001055 -0.000136 2.90942 3.59648 18.38810 -0.004279 -0.003925 0.001306 0.57336 22.46157 10.34331 -0.002201 0.003600 0.003772 5.96150 16.20229 15.57039 0.003307 -0.000714 -0.002281 6.65914 23.03269 11.25553 -0.000010 -0.002352 -0.001181 -0.16224 14.94356 14.53912 0.003495 -0.001641 -0.001656 1.99710 18.77270 15.65689 -0.009893 -0.003034 -0.003385 5.71170 6.94109 9.64065 0.000086 0.001055 -0.000136 1.85486 16.32944 18.38810 -0.004279 -0.003925 0.001306 4.72113 11.82908 19.86912 -0.001811 0.002254 -0.000418 7.01606 3.46933 15.57039 0.003307 -0.000714 -0.002281 0.89231 2.21061 14.53912 0.003495 -0.001641 -0.001656 3.66657 24.56203 19.86912 -0.001811 0.002254 -0.000418 ----------------------------------------------------------------------------------- total drift: -0.013737 -0.018536 0.018084 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4472135549 eV energy without entropy= -1372.4472135549 energy(sigma->0) = -1372.44721355 d Force = 0.6748132E-03[ 0.521E-03, 0.829E-03] d Energy = 0.7543519E-03-0.795E-04 d Force = 0.4766766E+00[ 0.478E+00, 0.476E+00] d Ewald = 0.4766773E+00-0.761E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000754 1 .order -0.000675 -0.000829 -0.000521 (g-gl).g = 0.215E-02 g.g = 0.261E-02 gl.gl = 0.296E-02 g(Force) = 0.261E-02 g(Stress)= 0.000E+00 ortho = 0.937E-04 gamma = 0.72650 trial = 0.30895 opt step = 0.46558 (harmonic = 0.83129) maximal distance =0.00111525 next E = -1372.447356 (d E = -0.00090) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.3488290E-03 (-0.3851478E-02) number of electron 1119.9999972 magnetization augmentation part 70.0708043 magnetization free energy = -0.135174451783E+04 energy without entropy= -0.135174451783E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.8357056E-04 (-0.9726227E-04) number of electron 1119.9999972 magnetization augmentation part 70.0707650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9782 0.9782 free energy = -0.135174460140E+04 energy without entropy= -0.135174460140E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.5077047E-05 (-0.2133003E-05) number of electron 1119.9999972 magnetization augmentation part 70.0707650 magnetization free energy = -0.135174459632E+04 energy without entropy= -0.135174459632E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3442 2 -42.7054 3 -43.3442 4 -42.7466 5 -42.8665 6 -42.8435 7 -42.6855 8 -42.7054 9 -42.5675 10 -42.7466 11 -42.8665 12 -42.8979 13 -42.8435 14 -42.6855 15 -42.5675 16 -42.8979 17 -98.0469 18 -98.7348 19 -98.6990 20 -98.1320 21 -98.0469 22 -98.4919 23 -98.7630 24 -98.7348 25 -98.6990 26 -98.1320 27 -98.5982 28 -98.4919 29 -98.7630 30 -98.4701 31 -98.5982 32 -98.4701 33 -77.6552 34 -77.8658 35 -77.8733 36 -77.1898 37 -78.8308 38 -77.6552 39 -78.0644 40 -78.4370 41 -78.2461 42 -78.4352 43 -77.6671 44 -78.2429 45 -78.3426 46 -77.4534 47 -78.3324 48 -78.0068 49 -77.9602 50 -77.8658 51 -78.2316 52 -78.3356 53 -77.8733 54 -78.1450 55 -78.5211 56 -78.2757 57 -78.2884 58 -77.8062 59 -77.1898 60 -77.8072 61 -78.0798 62 -78.5365 63 -78.5769 64 -78.8436 65 -78.6427 66 -78.8115 67 -78.4192 68 -78.1562 69 -78.8308 70 -78.7277 71 -79.1651 72 -78.5474 73 -78.6743 74 -78.8810 75 -78.1799 76 -78.0644 77 -78.4370 78 -78.0647 79 -78.2461 80 -78.4352 81 -77.6671 82 -78.2336 83 -78.2429 84 -78.3426 85 -77.4534 86 -78.1105 87 -78.3324 88 -78.0068 89 -77.9602 90 -78.1048 91 -78.2316 92 -78.3356 93 -78.0799 94 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-8.1221 2.00000 327 -8.0953 2.00000 328 -8.0912 2.00000 329 -8.0774 2.00000 330 -8.0451 2.00000 331 -8.0343 2.00000 332 -8.0331 2.00000 333 -7.9816 2.00000 334 -7.9705 2.00000 335 -7.4710 2.00000 336 -7.4682 2.00000 337 -7.4457 2.00000 338 -7.4443 2.00000 339 -7.4237 2.00000 340 -7.4101 2.00000 341 -7.3761 2.00000 342 -7.3718 2.00000 343 -7.2422 2.00000 344 -7.2410 2.00000 345 -7.2370 2.00000 346 -7.2131 2.00000 347 -7.1962 2.00000 348 -7.1905 2.00000 349 -7.1711 2.00000 350 -7.1653 2.00000 351 -7.1566 2.00000 352 -7.1471 2.00000 353 -7.1136 2.00000 354 -7.1122 2.00000 355 -7.1050 2.00000 356 -7.1039 2.00000 357 -7.0807 2.00000 358 -7.0705 2.00000 359 -7.0480 2.00000 360 -7.0414 2.00000 361 -7.0004 2.00000 362 -6.9958 2.00000 363 -6.9743 2.00000 364 -6.9621 2.00000 365 -6.9012 2.00000 366 -6.8957 2.00000 367 -6.8568 2.00000 368 -6.8565 2.00000 369 -6.8414 2.00000 370 -6.8386 2.00000 371 -6.8001 2.00000 372 -6.7864 2.00000 373 -6.7794 2.00000 374 -6.7677 2.00000 375 -6.7196 2.00000 376 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-0.16208 14.94334 14.53916 0.003559 -0.001870 -0.001473 1.99691 18.77268 15.65674 -0.010184 -0.003353 -0.003607 5.71172 6.94103 9.64069 0.000534 0.000764 0.000088 1.85508 16.32951 18.38819 -0.004448 -0.003925 0.001004 4.72100 11.82886 19.86931 -0.002605 0.002064 -0.000075 7.01606 3.46922 15.57036 0.003100 -0.001332 -0.002302 0.89248 2.21039 14.53916 0.003559 -0.001870 -0.001473 3.66645 24.56181 19.86931 -0.002605 0.002064 -0.000075 ----------------------------------------------------------------------------------- total drift: -0.030678 -0.012044 0.036538 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4474778725 eV energy without entropy= -1372.4474778725 energy(sigma->0) = -1372.44747787 d Force = 0.2437228E-03[ 0.223E-03, 0.264E-03] d Energy = 0.2643176E-03-0.206E-04 d Force = 0.2423632E+00[ 0.243E+00, 0.242E+00] d Ewald = 0.2423628E+00 0.452E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3240380E-03 (-0.1515850E-01) number of electron 1119.9999972 magnetization augmentation part 70.0711329 magnetization free energy = -0.135174492544E+04 energy without entropy= -0.135174492544E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3167001E-03 (-0.3632713E-03) number of electron 1119.9999972 magnetization augmentation part 70.0710461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9774 0.9774 free energy = -0.135174524214E+04 energy without entropy= -0.135174524214E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1737807E-04 (-0.8850870E-05) number of electron 1119.9999972 magnetization augmentation part 70.0711223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 1.0361 1.7087 free energy = -0.135174522476E+04 energy without entropy= -0.135174522476E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2577683E-05 (-0.5503790E-05) number of electron 1119.9999972 magnetization augmentation part 70.0711223 magnetization free energy = -0.135174522218E+04 energy without entropy= -0.135174522218E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3427 2 -42.7068 3 -43.3427 4 -42.7473 5 -42.8656 6 -42.8426 7 -42.6877 8 -42.7068 9 -42.5681 10 -42.7473 11 -42.8656 12 -42.8982 13 -42.8426 14 -42.6877 15 -42.5681 16 -42.8982 17 -98.0470 18 -98.7352 19 -98.6994 20 -98.1315 21 -98.0470 22 -98.4929 23 -98.7628 24 -98.7352 25 -98.6994 26 -98.1315 27 -98.5983 28 -98.4929 29 -98.7628 30 -98.4707 31 -98.5983 32 -98.4707 33 -77.6528 34 -77.8704 35 -77.8712 36 -77.1884 37 -78.8309 38 -77.6528 39 -78.0664 40 -78.4371 41 -78.2481 42 -78.4384 43 -77.6658 44 -78.2405 45 -78.3413 46 -77.4530 47 -78.3322 48 -78.0060 49 -77.9601 50 -77.8704 51 -78.2326 52 -78.3368 53 -77.8712 54 -78.1437 55 -78.5191 56 -78.2775 57 -78.2885 58 -77.8067 59 -77.1884 60 -77.8094 61 -78.0804 62 -78.5368 63 -78.5769 64 -78.8444 65 -78.6429 66 -78.8119 67 -78.4215 68 -78.1564 69 -78.8309 70 -78.7277 71 -79.1663 72 -78.5476 73 -78.6755 74 -78.8803 75 -78.1798 76 -78.0664 77 -78.4371 78 -78.0667 79 -78.2481 80 -78.4384 81 -77.6658 82 -78.2330 83 -78.2405 84 -78.3413 85 -77.4530 86 -78.1113 87 -78.3322 88 -78.0060 89 -77.9601 90 -78.1029 91 -78.2326 92 -78.3368 93 -78.0807 94 -78.1437 95 -78.5191 96 -78.1758 97 -78.2775 98 -78.2885 99 -77.8067 100 -78.1060 101 -77.8094 102 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2.00000 332 -8.0368 2.00000 333 -7.9807 2.00000 334 -7.9696 2.00000 335 -7.4714 2.00000 336 -7.4686 2.00000 337 -7.4461 2.00000 338 -7.4447 2.00000 339 -7.4240 2.00000 340 -7.4104 2.00000 341 -7.3762 2.00000 342 -7.3721 2.00000 343 -7.2424 2.00000 344 -7.2412 2.00000 345 -7.2372 2.00000 346 -7.2133 2.00000 347 -7.1967 2.00000 348 -7.1910 2.00000 349 -7.1712 2.00000 350 -7.1656 2.00000 351 -7.1568 2.00000 352 -7.1474 2.00000 353 -7.1140 2.00000 354 -7.1126 2.00000 355 -7.1055 2.00000 356 -7.1042 2.00000 357 -7.0811 2.00000 358 -7.0711 2.00000 359 -7.0486 2.00000 360 -7.0420 2.00000 361 -7.0010 2.00000 362 -6.9964 2.00000 363 -6.9748 2.00000 364 -6.9627 2.00000 365 -6.9016 2.00000 366 -6.8962 2.00000 367 -6.8571 2.00000 368 -6.8569 2.00000 369 -6.8416 2.00000 370 -6.8388 2.00000 371 -6.8007 2.00000 372 -6.7869 2.00000 373 -6.7802 2.00000 374 -6.7681 2.00000 375 -6.7203 2.00000 376 -6.7148 2.00000 377 -6.6926 2.00000 378 -6.6835 2.00000 379 -6.6772 2.00000 380 -6.6657 2.00000 381 -6.6621 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-.790E+02 0.355E-12 -.206E-11 -.477E-11 -.191E+03 0.905E+02 0.790E+02 0.127E-01 -.182E-01 -.320E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.29891 15.12854 10.30633 0.003399 0.004348 -0.006121 -0.39805 6.26571 12.68657 0.005883 0.000077 -0.003574 2.35347 2.39559 10.30633 0.003399 0.004348 -0.006121 1.53349 10.11706 15.98743 0.000409 0.003060 -0.010500 5.82367 15.37794 9.77964 -0.002892 0.003552 -0.003530 8.53075 7.55660 18.85773 0.002683 0.004815 0.011330 3.72965 12.77682 12.82274 0.009293 -0.005155 0.006360 -1.45260 18.99866 12.68657 0.005883 0.000077 -0.003574 8.14424 13.94283 18.88098 -0.001582 -0.004722 -0.003121 0.47893 22.85002 15.98743 0.000409 0.003060 -0.010500 6.87823 2.64498 9.77964 -0.002892 0.003552 -0.003530 6.24739 10.19147 15.97322 0.009603 -0.002935 0.003111 7.47619 20.28955 18.85773 0.002683 0.004815 0.011330 4.78421 0.04387 12.82274 0.009293 -0.005155 0.006360 9.19880 1.20987 18.88098 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5.71176 6.94093 9.64076 0.000772 0.000395 -0.000203 1.85551 16.32966 18.38837 -0.006509 -0.004129 0.000490 4.72075 11.82842 19.86970 -0.002916 0.003261 0.000173 7.01606 3.46900 15.57031 0.003365 -0.001419 -0.002140 0.89280 2.20996 14.53924 0.002741 -0.001094 -0.001597 3.66619 24.56138 19.86970 -0.002916 0.003261 0.000173 ----------------------------------------------------------------------------------- total drift: -0.033099 -0.014742 0.021026 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4477725429 eV energy without entropy= -1372.4477725429 energy(sigma->0) = -1372.44777254 d Force = 0.2551123E-03[ 0.634E-04, 0.447E-03] d Energy = 0.2946705E-03-0.396E-04 d Force = 0.4861184E+00[ 0.487E+00, 0.485E+00] d Ewald = 0.4861182E+00 0.227E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.4927237E-03 (-0.1756018E-01) number of electron 1119.9999971 magnetization augmentation part 70.0701894 magnetization free energy = -0.135174571748E+04 energy without entropy= -0.135174571748E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3773957E-03 (-0.4363235E-03) number of electron 1119.9999971 magnetization augmentation part 70.0706371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9308 0.9308 free energy = -0.135174609488E+04 energy without entropy= -0.135174609488E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2220881E-04 (-0.1026000E-04) number of electron 1119.9999971 magnetization augmentation part 70.0703598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3603 1.0758 1.6449 free energy = -0.135174607267E+04 energy without entropy= -0.135174607267E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3558598E-05 (-0.7979329E-05) number of electron 1119.9999971 magnetization augmentation part 70.0703598 magnetization free energy = -0.135174606911E+04 energy without entropy= -0.135174606911E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3419 2 -42.7056 3 -43.3419 4 -42.7464 5 -42.8647 6 -42.8427 7 -42.6858 8 -42.7056 9 -42.5667 10 -42.7464 11 -42.8647 12 -42.8980 13 -42.8427 14 -42.6858 15 -42.5667 16 -42.8980 17 -98.0469 18 -98.7347 19 -98.7003 20 -98.1334 21 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-.315E-02 -.379E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.29913 15.12886 10.30589 0.005911 0.000093 -0.003380 -0.39792 6.26565 12.68670 0.005422 -0.000459 -0.002058 2.35369 2.39590 10.30589 0.005911 0.000093 -0.003380 1.53308 10.11732 15.98716 -0.000269 0.001877 -0.009991 5.82386 15.37845 9.77919 -0.001905 -0.002221 0.002310 8.53058 7.55673 18.85811 0.006688 0.003543 0.011444 3.72986 12.77689 12.82286 0.007622 -0.002595 0.003841 -1.45248 18.99860 12.68670 0.005422 -0.000459 -0.002058 8.14414 13.94273 18.88067 0.002170 -0.006062 0.002810 0.47852 22.85028 15.98716 -0.000269 0.001877 -0.009991 6.87841 2.64549 9.77919 -0.001905 -0.002221 0.002310 6.24691 10.19129 15.97380 0.009735 -0.002718 0.001005 7.47602 20.28968 18.85811 0.006688 0.003543 0.011444 4.78442 0.04393 12.82286 0.007622 -0.002595 0.003841 9.19870 1.20977 18.88067 0.002170 -0.006062 0.002810 5.19236 22.92425 15.97380 0.009735 -0.002718 0.001005 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16.32974 18.38855 -0.006456 -0.003449 -0.000068 4.72045 11.82803 19.87009 -0.003000 0.003141 -0.000281 7.01610 3.46876 15.57022 0.003409 -0.001296 -0.001819 0.89317 2.20950 14.53931 0.001859 -0.001581 -0.000504 3.66589 24.56098 19.87009 -0.003000 0.003141 -0.000281 ----------------------------------------------------------------------------------- total drift: -0.056341 -0.017022 0.021770 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4484795570 eV energy without entropy= -1372.4484795570 energy(sigma->0) = -1372.44847956 d Force = 0.6278515E-03[ 0.426E-03, 0.830E-03] d Energy = 0.7070140E-03-0.792E-04 d Force =-0.5459967E+00[-0.545E+00,-0.547E+00] d Ewald =-0.5459950E+00-0.166E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000707 1 .order -0.000628 -0.000830 -0.000426 (g-gl).g = 0.281E-02 g.g = 0.259E-02 gl.gl = 0.261E-02 g(Force) = 0.259E-02 g(Stress)= 0.000E+00 ortho = 0.202E-03 gamma = 1.07597 trial = 0.29551 opt step = 0.41344 (harmonic = 0.60769) maximal distance =0.00125885 next E = -1372.448570 (d E = -0.00080) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1689603E-03 (-0.2813098E-02) number of electron 1119.9999971 magnetization augmentation part 70.0698024 magnetization free energy = -0.135174624163E+04 energy without entropy= -0.135174624163E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.6039940E-04 (-0.7237859E-04) number of electron 1119.9999971 magnetization augmentation part 70.0700383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 0.9514 free energy = -0.135174630203E+04 energy without entropy= -0.135174630203E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.4204296E-05 (-0.1457864E-05) number of electron 1119.9999971 magnetization augmentation part 70.0700383 magnetization free energy = -0.135174629783E+04 energy without entropy= -0.135174629783E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3415 2 -42.7049 3 -43.3415 4 -42.7460 5 -42.8643 6 -42.8429 7 -42.6848 8 -42.7049 9 -42.5661 10 -42.7460 11 -42.8643 12 -42.8979 13 -42.8429 14 -42.6848 15 -42.5661 16 -42.8979 17 -98.0465 18 -98.7345 19 -98.7002 20 -98.1334 21 -98.0465 22 -98.4933 23 -98.7603 24 -98.7345 25 -98.7002 26 -98.1334 27 -98.5981 28 -98.4933 29 -98.7603 30 -98.4708 31 -98.5981 32 -98.4708 33 -77.6540 34 -77.8639 35 -77.8696 36 -77.1925 37 -78.8289 38 -77.6540 39 -78.0658 40 -78.4349 41 -78.2448 42 -78.4361 43 -77.6674 44 -78.2423 45 -78.3435 46 -77.4564 47 -78.3367 48 -78.0091 49 -77.9598 50 -77.8639 51 -78.2330 52 -78.3308 53 -77.8696 54 -78.1459 55 -78.5180 56 -78.2720 57 -78.2874 58 -77.8084 59 -77.1925 60 -77.8078 61 -78.0803 62 -78.5335 63 -78.5743 64 -78.8408 65 -78.6415 66 -78.8110 67 -78.4271 68 -78.1596 69 -78.8289 70 -78.7272 71 -79.1653 72 -78.5469 73 -78.6739 74 -78.8767 75 -78.1797 76 -78.0658 77 -78.4349 78 -78.0660 79 -78.2448 80 -78.4361 81 -77.6674 82 -78.2334 83 -78.2423 84 -78.3435 85 -77.4564 86 -78.1112 87 -78.3367 88 -78.0091 89 -77.9598 90 -78.1075 91 -78.2330 92 -78.3308 93 -78.0785 94 -78.1459 95 -78.5180 96 -78.1759 97 -78.2720 98 -78.2874 99 -77.8084 100 -78.1001 101 -77.8078 102 -78.0803 103 -77.8167 104 -78.5335 105 -78.8240 106 -78.1457 107 -78.8820 108 -78.5743 109 -78.8408 110 -78.6415 111 -78.7230 112 -78.8110 113 -78.4271 114 -78.1596 115 -78.7981 116 -78.7272 117 -79.1653 118 -79.2036 119 -78.5469 120 -78.6739 121 -78.8767 122 -78.6564 123 -78.1797 124 -78.5694 125 -78.0660 126 -78.2334 127 -78.1112 128 -78.1075 129 -78.0785 130 -78.1759 131 -78.1001 132 -77.8167 133 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-42.1897 211 -42.3041 212 -42.1758 213 -42.6188 214 -42.2489 215 -41.3585 216 -43.0338 217 -41.5867 218 -40.9091 219 -41.8059 220 -42.3036 221 -42.1742 222 -41.6866 223 -42.6853 224 -42.8120 225 -42.2066 226 -41.9210 227 -42.1897 228 -42.1758 229 -39.1573 230 -38.5411 231 -38.7488 232 -38.6776 233 -38.8275 234 -39.1573 235 -38.9897 236 -38.5411 237 -38.7653 238 -38.7488 239 -38.6776 240 -38.8275 241 -38.7915 242 -38.9897 243 -38.7653 244 -38.7915 245 -96.5104 246 -96.3285 247 -97.0209 248 -96.6693 249 -96.7242 250 -96.5104 251 -97.3741 252 -96.3285 253 -97.2541 254 -97.0209 255 -96.6693 256 -96.7242 257 -96.1767 258 -97.3741 259 -97.2541 260 -96.1767 E-fermi : -3.4412 XC(G=0): -4.1903 alpha+bet : -3.4415 Fermi energy: -3.4411816935 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8638 2.00000 2 -31.8638 2.00000 3 -31.7111 2.00000 4 -31.7111 2.00000 5 -31.5551 2.00000 6 -31.5551 2.00000 7 -31.5186 2.00000 8 -31.5186 2.00000 9 -31.4998 2.00000 10 -31.4998 2.00000 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2.00000 253 -10.6579 2.00000 254 -10.6315 2.00000 255 -10.5533 2.00000 256 -10.5127 2.00000 257 -10.4673 2.00000 258 -10.4545 2.00000 259 -10.4242 2.00000 260 -10.3639 2.00000 261 -10.3522 2.00000 262 -10.3478 2.00000 263 -10.3269 2.00000 264 -10.2964 2.00000 265 -10.2791 2.00000 266 -10.2778 2.00000 267 -10.2741 2.00000 268 -10.2254 2.00000 269 -10.1245 2.00000 270 -10.1244 2.00000 271 -10.0664 2.00000 272 -10.0631 2.00000 273 -10.0151 2.00000 274 -10.0137 2.00000 275 -9.9798 2.00000 276 -9.9718 2.00000 277 -9.9430 2.00000 278 -9.9429 2.00000 279 -9.8869 2.00000 280 -9.8834 2.00000 281 -9.8613 2.00000 282 -9.8608 2.00000 283 -9.8435 2.00000 284 -9.8411 2.00000 285 -9.7665 2.00000 286 -9.7664 2.00000 287 -9.7204 2.00000 288 -9.7156 2.00000 289 -9.6079 2.00000 290 -9.6061 2.00000 291 -9.5069 2.00000 292 -9.5044 2.00000 293 -9.2017 2.00000 294 -9.2006 2.00000 295 -9.0415 2.00000 296 -9.0343 2.00000 297 -8.8988 2.00000 298 -8.8841 2.00000 299 -8.8829 2.00000 300 -8.8569 2.00000 301 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-7.1563 2.00000 352 -7.1470 2.00000 353 -7.1133 2.00000 354 -7.1119 2.00000 355 -7.1046 2.00000 356 -7.1036 2.00000 357 -7.0802 2.00000 358 -7.0699 2.00000 359 -7.0475 2.00000 360 -7.0408 2.00000 361 -7.0006 2.00000 362 -6.9959 2.00000 363 -6.9735 2.00000 364 -6.9612 2.00000 365 -6.9009 2.00000 366 -6.8955 2.00000 367 -6.8570 2.00000 368 -6.8565 2.00000 369 -6.8417 2.00000 370 -6.8387 2.00000 371 -6.7997 2.00000 372 -6.7854 2.00000 373 -6.7785 2.00000 374 -6.7674 2.00000 375 -6.7191 2.00000 376 -6.7137 2.00000 377 -6.6921 2.00000 378 -6.6825 2.00000 379 -6.6771 2.00000 380 -6.6655 2.00000 381 -6.6615 2.00000 382 -6.6443 2.00000 383 -6.6411 2.00000 384 -6.6300 2.00000 385 -6.6212 2.00000 386 -6.6159 2.00000 387 -6.6082 2.00000 388 -6.5949 2.00000 389 -6.5759 2.00000 390 -6.5478 2.00000 391 -6.5294 2.00000 392 -6.5233 2.00000 393 -6.4919 2.00000 394 -6.4833 2.00000 395 -6.4538 2.00000 396 -6.4426 2.00000 397 -6.4261 2.00000 398 -6.4146 2.00000 399 -6.4051 2.00000 400 -6.4008 2.00000 401 -6.3707 2.00000 402 -6.3542 2.00000 403 -6.3300 2.00000 404 -6.3299 2.00000 405 -6.2961 2.00000 406 -6.2931 2.00000 407 -6.2683 2.00000 408 -6.2626 2.00000 409 -6.2300 2.00000 410 -6.2252 2.00000 411 -6.1725 2.00000 412 -6.1550 2.00000 413 -6.1348 2.00000 414 -6.1298 2.00000 415 -6.0630 2.00000 416 -6.0614 2.00000 417 -6.0413 2.00000 418 -6.0271 2.00000 419 -6.0022 2.00000 420 -6.0011 2.00000 421 -5.9666 2.00000 422 -5.9663 2.00000 423 -5.9308 2.00000 424 -5.9246 2.00000 425 -5.9021 2.00000 426 -5.9004 2.00000 427 -5.8913 2.00000 428 -5.8897 2.00000 429 -5.8674 2.00000 430 -5.8653 2.00000 431 -5.8586 2.00000 432 -5.8577 2.00000 433 -5.8411 2.00000 434 -5.8383 2.00000 435 -5.8199 2.00000 436 -5.8177 2.00000 437 -5.8042 2.00000 438 -5.7981 2.00000 439 -5.7480 2.00000 440 -5.7472 2.00000 441 -5.7012 2.00000 442 -5.6900 2.00000 443 -5.6729 2.00000 444 -5.6696 2.00000 445 -5.5850 2.00000 446 -5.5840 2.00000 447 -5.5733 2.00000 448 -5.5676 2.00000 449 -5.4659 2.00000 450 -5.4622 2.00000 451 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0.59135 24.33742 11.64127 -0.000005 0.000160 -0.001005 5.77249 14.25751 13.77384 0.001802 0.004728 0.002148 0.25667 24.45992 13.16478 0.004622 0.000048 -0.003729 6.30560 12.77953 13.74343 -0.003694 -0.002772 -0.002379 5.09460 19.33623 18.44515 -0.005043 -0.002358 0.000836 0.00249 21.42280 19.99964 -0.005846 0.001520 -0.005576 4.99780 20.93548 18.53120 -0.001839 0.010310 -0.003665 0.37483 19.82152 19.86824 0.003349 0.000059 -0.009163 5.90789 19.84716 11.26054 0.003905 0.000267 0.005116 1.84757 5.49385 14.06488 0.002046 0.003914 0.001134 6.11675 13.11135 20.45288 -0.005574 0.002306 -0.001114 0.68135 14.93202 17.76563 -0.001214 -0.004840 -0.000625 6.62447 21.12595 11.86192 0.001862 0.003657 0.001389 1.08814 4.18110 13.62253 -0.000167 -0.000991 -0.000193 6.53584 14.62696 20.92082 -0.000002 -0.003768 -0.004883 -0.14089 14.31238 16.54648 0.005355 -0.002124 0.006612 1.61504 20.51759 16.64387 -0.002901 -0.001140 -0.002147 6.04071 4.93219 8.80449 0.000716 0.002629 -0.000543 1.57633 18.15660 19.71448 0.006284 0.004342 0.008326 4.29058 9.37834 17.51402 -0.015465 -0.007603 0.010289 0.85075 21.10491 17.90729 -0.004975 -0.002266 0.003371 7.44926 4.58021 8.26026 -0.002661 -0.000894 -0.000754 0.40032 18.01695 20.69582 -0.000665 -0.000784 0.008014 5.14267 10.34012 18.43306 -0.008640 0.001198 0.014541 6.45112 23.43841 13.39219 -0.003584 -0.007535 0.001982 0.04991 2.46124 11.26600 -0.002166 -0.000477 0.002171 -0.48090 11.60622 15.36890 -0.007606 -0.007180 -0.005414 4.94044 23.63344 13.61504 -0.000701 -0.009969 -0.000618 0.88134 1.75193 12.45051 -0.002356 -0.002289 -0.003608 0.68344 12.61798 15.07906 -0.009594 -0.000497 -0.005061 -0.00194 21.23762 11.80514 -0.000082 -0.004425 -0.001541 7.75666 4.28843 13.83808 0.001747 -0.004908 0.000127 -0.40337 13.84322 21.18709 -0.000696 -0.005657 -0.004449 6.65160 14.56777 16.74307 0.004550 0.010908 -0.004895 0.13402 21.06800 13.35506 0.000742 -0.001156 0.000962 7.36227 4.20765 12.31467 0.002327 0.001176 0.002304 -0.07901 15.26401 20.62127 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-0.004895 7.33409 0.32325 16.99422 0.001272 -0.004817 0.001020 6.10560 4.87549 16.88458 0.000979 0.004772 -0.002862 4.66588 5.38926 17.26050 0.004205 -0.002145 -0.005283 8.83620 7.93428 9.20036 0.001086 0.000662 0.002324 4.73434 9.94263 10.31152 -0.002981 -0.002179 0.002154 5.81954 6.65298 14.11708 -0.004566 0.002474 0.006523 1.88414 19.03005 11.15893 -0.000048 -0.000128 0.000082 5.86801 2.64584 18.81298 0.002090 0.002730 -0.004011 7.78164 20.66723 9.20036 0.001086 0.000662 0.002324 -0.77120 17.42401 16.68477 -0.000522 0.000387 -0.000693 3.67978 22.67558 10.31152 -0.002981 -0.002179 0.002154 2.80500 15.69826 15.35877 0.000434 -0.000203 0.001541 4.76498 19.38594 14.11708 -0.004566 0.002474 0.006523 2.93870 6.29710 11.15893 -0.000048 -0.000128 0.000082 4.81345 15.37879 18.81298 0.002090 0.002730 -0.004011 1.90972 12.65186 19.01435 -0.001117 0.000351 -0.002000 0.28336 4.69106 16.68477 -0.000522 0.000387 -0.000693 3.85956 2.96530 15.35877 0.000434 -0.000203 0.001541 0.85516 25.38482 19.01435 -0.001117 0.000351 -0.002000 1.62751 9.72878 10.34405 -0.001687 0.001398 0.002269 7.71346 10.29904 11.25605 -0.002483 -0.001508 -0.000924 3.05034 6.03957 15.65597 -0.008029 -0.003257 -0.002302 4.65727 19.67374 9.64087 0.001149 -0.000645 -0.001090 2.91055 3.59682 18.38863 -0.006061 -0.002896 0.000351 0.57295 22.46173 10.34405 -0.001687 0.001398 0.002269 5.96156 16.20162 15.57018 0.003137 -0.001874 -0.001695 6.65890 23.03199 11.25605 -0.002483 -0.001508 -0.000924 -0.16125 14.94227 14.53933 0.002704 -0.002398 0.000145 1.99579 18.77252 15.65597 -0.008029 -0.003257 -0.002302 5.71183 6.94079 9.64087 0.001149 -0.000645 -0.001090 1.85600 16.32978 18.38863 -0.006061 -0.002896 0.000351 4.72033 11.82787 19.87025 -0.004075 0.002242 0.000445 7.01612 3.46866 15.57018 0.003137 -0.001874 -0.001695 0.89331 2.20932 14.53933 0.002704 -0.002398 0.000145 3.66577 24.56082 19.87025 -0.004075 0.002242 0.000445 ----------------------------------------------------------------------------------- total drift: -0.050468 -0.012103 0.040446 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4486518666 eV energy without entropy= -1372.4486518666 energy(sigma->0) = -1372.44865187 d Force = 0.1584070E-03[ 0.147E-03, 0.170E-03] d Energy = 0.1723096E-03-0.139E-04 d Force =-0.2172766E+00[-0.217E+00,-0.217E+00] d Ewald =-0.2172770E+00 0.321E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.5249048E-04 (-0.1105636E-01) number of electron 1119.9999970 magnetization augmentation part 70.0690866 magnetization free energy = -0.135174635452E+04 energy without entropy= -0.135174635452E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2262991E-03 (-0.2651299E-03) number of electron 1119.9999970 magnetization augmentation part 70.0694695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9574 0.9574 free energy = -0.135174658082E+04 energy without entropy= -0.135174658082E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1293943E-04 (-0.6662893E-05) number of electron 1119.9999970 magnetization augmentation part 70.0692615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3709 1.0890 1.6528 free energy = -0.135174656788E+04 energy without entropy= -0.135174656788E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.3022418E-05 (-0.4213229E-05) number of electron 1119.9999970 magnetization augmentation part 70.0692615 magnetization free energy = -0.135174656486E+04 energy without entropy= -0.135174656486E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3407 2 -42.7033 3 -43.3407 4 -42.7448 5 -42.8633 6 -42.8432 7 -42.6823 8 -42.7033 9 -42.5645 10 -42.7448 11 -42.8633 12 -42.8976 13 -42.8432 14 -42.6823 15 -42.5645 16 -42.8976 17 -98.0466 18 -98.7339 19 -98.7009 20 -98.1353 21 -98.0466 22 -98.4937 23 -98.7580 24 -98.7339 25 -98.7009 26 -98.1353 27 -98.5980 28 -98.4937 29 -98.7580 30 -98.4707 31 -98.5980 32 -98.4707 33 -77.6532 34 -77.8607 35 -77.8704 36 -77.1941 37 -78.8270 38 -77.6532 39 -78.0657 40 -78.4328 41 -78.2436 42 -78.4357 43 -77.6679 44 -78.2417 45 -78.3435 46 -77.4608 47 -78.3380 48 -78.0108 49 -77.9594 50 -77.8607 51 -78.2337 52 -78.3275 53 -77.8704 54 -78.1448 55 -78.5163 56 -78.2701 57 -78.2863 58 -77.8081 59 -77.1941 60 -77.8070 61 -78.0798 62 -78.5311 63 -78.5726 64 -78.8387 65 -78.6417 66 -78.8105 67 -78.4300 68 -78.1606 69 -78.8270 70 -78.7269 71 -79.1645 72 -78.5454 73 -78.6725 74 -78.8749 75 -78.1800 76 -78.0657 77 -78.4328 78 -78.0649 79 -78.2436 80 -78.4357 81 -77.6679 82 -78.2332 83 -78.2417 84 -78.3435 85 -77.4608 86 -78.1118 87 -78.3380 88 -78.0108 89 -77.9594 90 -78.1086 91 -78.2337 92 -78.3275 93 -78.0767 94 -78.1448 95 -78.5163 96 -78.1767 97 -78.2701 98 -78.2863 99 -77.8081 100 -78.0972 101 -77.8070 102 -78.0798 103 -77.8175 104 -78.5311 105 -78.8232 106 -78.1469 107 -78.8808 108 -78.5726 109 -78.8387 110 -78.6417 111 -78.7222 112 -78.8105 113 -78.4300 114 -78.1606 115 -78.7989 116 -78.7269 117 -79.1645 118 -79.2027 119 -78.5454 120 -78.6725 121 -78.8749 122 -78.6573 123 -78.1800 124 -78.5705 125 -78.0649 126 -78.2332 127 -78.1118 128 -78.1086 129 -78.0767 130 -78.1767 131 -78.0972 132 -77.8175 133 -78.8232 134 -78.1469 135 -78.8808 136 -78.7222 137 -78.7989 138 -79.2027 139 -78.6573 140 -78.5705 141 -42.5920 142 -42.1173 143 -41.8569 144 -42.1832 145 -41.8427 146 -42.1131 147 -41.4689 148 -41.5827 149 -42.3615 150 -42.4309 151 -41.9424 152 -41.8623 153 -41.7765 154 -42.1990 155 -41.7843 156 -41.2677 157 -42.5920 158 -41.9970 159 -42.3817 160 -42.1173 161 -42.0247 162 -42.4135 163 -41.5650 164 -42.1245 165 -42.8456 166 -42.1116 167 -42.0802 168 -41.7966 169 -41.6493 170 -42.3034 171 -41.8569 172 -42.6211 173 -42.1832 174 -42.2472 175 -41.3610 176 -43.0346 177 -41.5891 178 -40.9055 179 -41.8427 180 -42.1131 181 -41.4689 182 -41.8058 183 -41.5827 184 -42.3615 185 -42.4309 186 -42.3034 187 -41.9424 188 -41.8623 189 -41.7765 190 -42.1758 191 -42.1990 192 -41.7843 193 -41.2677 194 -41.6858 195 -41.9970 196 -42.3817 197 -42.6862 198 -42.0247 199 -42.4135 200 -42.8106 201 -41.5650 202 -42.1245 203 -42.8456 204 -42.2086 205 -42.1116 206 -42.0802 207 -41.7966 208 -41.9225 209 -41.6493 210 -42.1903 211 -42.3034 212 -42.1772 213 -42.6211 214 -42.2472 215 -41.3610 216 -43.0346 217 -41.5891 218 -40.9055 219 -41.8058 220 -42.3034 221 -42.1758 222 -41.6858 223 -42.6862 224 -42.8106 225 -42.2086 226 -41.9225 227 -42.1903 228 -42.1772 229 -39.1573 230 -38.5408 231 -38.7481 232 -38.6769 233 -38.8284 234 -39.1573 235 -38.9891 236 -38.5408 237 -38.7643 238 -38.7481 239 -38.6769 240 -38.8284 241 -38.7902 242 -38.9891 243 -38.7643 244 -38.7902 245 -96.5099 246 -96.3281 247 -97.0202 248 -96.6696 249 -96.7234 250 -96.5099 251 -97.3739 252 -96.3281 253 -97.2530 254 -97.0202 255 -96.6696 256 -96.7234 257 -96.1763 258 -97.3739 259 -97.2530 260 -96.1763 E-fermi : -3.4401 XC(G=0): -4.1889 alpha+bet : -3.4415 Fermi energy: -3.4401068574 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8637 2.00000 2 -31.8637 2.00000 3 -31.7105 2.00000 4 -31.7105 2.00000 5 -31.5559 2.00000 6 -31.5559 2.00000 7 -31.5173 2.00000 8 -31.5173 2.00000 9 -31.4988 2.00000 10 -31.4988 2.00000 11 -31.4755 2.00000 12 -31.4755 2.00000 13 -31.3959 2.00000 14 -31.3959 2.00000 15 -31.2616 2.00000 16 -31.2616 2.00000 17 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2.00000 259 -10.4237 2.00000 260 -10.3632 2.00000 261 -10.3516 2.00000 262 -10.3473 2.00000 263 -10.3263 2.00000 264 -10.2957 2.00000 265 -10.2783 2.00000 266 -10.2772 2.00000 267 -10.2736 2.00000 268 -10.2244 2.00000 269 -10.1236 2.00000 270 -10.1236 2.00000 271 -10.0662 2.00000 272 -10.0628 2.00000 273 -10.0145 2.00000 274 -10.0131 2.00000 275 -9.9789 2.00000 276 -9.9709 2.00000 277 -9.9429 2.00000 278 -9.9428 2.00000 279 -9.8869 2.00000 280 -9.8834 2.00000 281 -9.8609 2.00000 282 -9.8604 2.00000 283 -9.8424 2.00000 284 -9.8399 2.00000 285 -9.7666 2.00000 286 -9.7666 2.00000 287 -9.7200 2.00000 288 -9.7152 2.00000 289 -9.6088 2.00000 290 -9.6070 2.00000 291 -9.5065 2.00000 292 -9.5040 2.00000 293 -9.2025 2.00000 294 -9.2013 2.00000 295 -9.0399 2.00000 296 -9.0326 2.00000 297 -8.8984 2.00000 298 -8.8838 2.00000 299 -8.8826 2.00000 300 -8.8563 2.00000 301 -8.8214 2.00000 302 -8.7788 2.00000 303 -8.7003 2.00000 304 -8.7000 2.00000 305 -8.6567 2.00000 306 -8.6405 2.00000 307 -8.6014 2.00000 308 -8.5985 2.00000 309 -8.5609 2.00000 310 -8.5359 2.00000 311 -8.4765 2.00000 312 -8.4760 2.00000 313 -8.4599 2.00000 314 -8.4510 2.00000 315 -8.4428 2.00000 316 -8.4404 2.00000 317 -8.3404 2.00000 318 -8.3374 2.00000 319 -8.2724 2.00000 320 -8.2685 2.00000 321 -8.2366 2.00000 322 -8.2270 2.00000 323 -8.1911 2.00000 324 -8.1620 2.00000 325 -8.1309 2.00000 326 -8.1187 2.00000 327 -8.0933 2.00000 328 -8.0863 2.00000 329 -8.0800 2.00000 330 -8.0529 2.00000 331 -8.0468 2.00000 332 -8.0446 2.00000 333 -7.9747 2.00000 334 -7.9637 2.00000 335 -7.4703 2.00000 336 -7.4668 2.00000 337 -7.4457 2.00000 338 -7.4446 2.00000 339 -7.4227 2.00000 340 -7.4106 2.00000 341 -7.3751 2.00000 342 -7.3703 2.00000 343 -7.2419 2.00000 344 -7.2405 2.00000 345 -7.2368 2.00000 346 -7.2128 2.00000 347 -7.1957 2.00000 348 -7.1903 2.00000 349 -7.1698 2.00000 350 -7.1638 2.00000 351 -7.1559 2.00000 352 -7.1465 2.00000 353 -7.1127 2.00000 354 -7.1112 2.00000 355 -7.1040 2.00000 356 -7.1032 2.00000 357 -7.0795 2.00000 358 -7.0691 2.00000 359 -7.0466 2.00000 360 -7.0399 2.00000 361 -7.0001 2.00000 362 -6.9953 2.00000 363 -6.9724 2.00000 364 -6.9601 2.00000 365 -6.9003 2.00000 366 -6.8950 2.00000 367 -6.8566 2.00000 368 -6.8560 2.00000 369 -6.8414 2.00000 370 -6.8384 2.00000 371 -6.7988 2.00000 372 -6.7844 2.00000 373 -6.7774 2.00000 374 -6.7667 2.00000 375 -6.7182 2.00000 376 -6.7127 2.00000 377 -6.6915 2.00000 378 -6.6817 2.00000 379 -6.6769 2.00000 380 -6.6652 2.00000 381 -6.6609 2.00000 382 -6.6440 2.00000 383 -6.6408 2.00000 384 -6.6299 2.00000 385 -6.6207 2.00000 386 -6.6159 2.00000 387 -6.6078 2.00000 388 -6.5944 2.00000 389 -6.5755 2.00000 390 -6.5472 2.00000 391 -6.5281 2.00000 392 -6.5223 2.00000 393 -6.4911 2.00000 394 -6.4825 2.00000 395 -6.4531 2.00000 396 -6.4418 2.00000 397 -6.4253 2.00000 398 -6.4139 2.00000 399 -6.4040 2.00000 400 -6.3997 2.00000 401 -6.3702 2.00000 402 -6.3532 2.00000 403 -6.3296 2.00000 404 -6.3292 2.00000 405 -6.2955 2.00000 406 -6.2923 2.00000 407 -6.2682 2.00000 408 -6.2623 2.00000 409 -6.2291 2.00000 410 -6.2242 2.00000 411 -6.1727 2.00000 412 -6.1550 2.00000 413 -6.1343 2.00000 414 -6.1293 2.00000 415 -6.0623 2.00000 416 -6.0607 2.00000 417 -6.0408 2.00000 418 -6.0264 2.00000 419 -6.0014 2.00000 420 -6.0003 2.00000 421 -5.9653 2.00000 422 -5.9652 2.00000 423 -5.9305 2.00000 424 -5.9242 2.00000 425 -5.9019 2.00000 426 -5.9001 2.00000 427 -5.8912 2.00000 428 -5.8897 2.00000 429 -5.8666 2.00000 430 -5.8645 2.00000 431 -5.8575 2.00000 432 -5.8565 2.00000 433 -5.8403 2.00000 434 -5.8374 2.00000 435 -5.8202 2.00000 436 -5.8182 2.00000 437 -5.8040 2.00000 438 -5.7979 2.00000 439 -5.7474 2.00000 440 -5.7465 2.00000 441 -5.7014 2.00000 442 -5.6900 2.00000 443 -5.6732 2.00000 444 -5.6696 2.00000 445 -5.5844 2.00000 446 -5.5830 2.00000 447 -5.5723 2.00000 448 -5.5671 2.00000 449 -5.4645 2.00000 450 -5.4607 2.00000 451 -5.4445 2.00000 452 -5.4430 2.00000 453 -5.4388 2.00000 454 -5.4349 2.00000 455 -5.4331 2.00000 456 -5.4231 2.00000 457 -5.3988 2.00000 458 -5.3961 2.00000 459 -5.2562 2.00000 460 -5.2413 2.00000 461 -5.1865 2.00000 462 -5.1857 2.00000 463 -5.1735 2.00000 464 -5.1722 2.00000 465 -5.1606 2.00000 466 -5.1556 2.00000 467 -5.1346 2.00000 468 -5.1320 2.00000 469 -5.0740 2.00000 470 -5.0718 2.00000 471 -5.0659 2.00000 472 -5.0610 2.00000 473 -5.0250 2.00000 474 -5.0236 2.00000 475 -4.9604 2.00000 476 -4.9548 2.00000 477 -4.9326 2.00000 478 -4.9305 2.00000 479 -4.9018 2.00000 480 -4.9010 2.00000 481 -4.8645 2.00000 482 -4.8580 2.00000 483 -4.8553 2.00000 484 -4.8462 2.00000 485 -4.8244 2.00000 486 -4.8203 2.00000 487 -4.8099 2.00000 488 -4.8076 2.00000 489 -4.7977 2.00000 490 -4.7910 2.00000 491 -4.7829 2.00000 492 -4.7770 2.00000 493 -4.7401 2.00000 494 -4.7393 2.00000 495 -4.7161 2.00000 496 -4.7132 2.00000 497 -4.6824 2.00000 498 -4.6807 2.00000 499 -4.6514 2.00000 500 -4.6500 2.00000 501 -4.6317 2.00000 502 -4.6174 2.00000 503 -4.6113 2.00000 504 -4.6046 2.00000 505 -4.5932 2.00000 506 -4.5867 2.00000 507 -4.5647 2.00000 508 -4.5507 2.00000 509 -4.5472 2.00000 510 -4.5461 2.00000 511 -4.5377 2.00000 512 -4.5335 2.00000 513 -4.5270 2.00000 514 -4.5239 2.00000 515 -4.5085 2.00000 516 -4.5015 2.00000 517 -4.4634 2.00000 518 -4.4623 2.00000 519 -4.4454 2.00000 520 -4.4453 2.00000 521 -4.4177 2.00000 522 -4.4163 2.00000 523 -4.4122 2.00000 524 -4.4097 2.00000 525 -4.4022 2.00000 526 -4.4006 2.00000 527 -4.3894 2.00000 528 -4.3892 2.00000 529 -4.3693 2.00000 530 -4.3626 2.00000 531 -4.3501 2.00000 532 -4.3478 2.00000 533 -4.3342 2.00000 534 -4.3310 2.00000 535 -4.3226 2.00000 536 -4.3147 2.00000 537 -4.1893 2.00000 538 -4.1870 2.00000 539 -4.1753 2.00000 540 -4.1671 2.00000 541 -4.1320 2.00000 542 -4.1291 2.00000 543 -4.1257 2.00000 544 -4.1252 2.00000 545 -4.1090 2.00000 546 -4.1074 2.00000 547 -4.1067 2.00000 548 -4.1022 2.00000 549 -4.0269 2.00000 550 -4.0261 2.00000 551 -3.9754 2.00000 552 -3.9751 2.00000 553 -3.9363 2.00000 554 -3.9357 2.00000 555 -3.8813 2.00000 556 -3.8807 2.00000 557 -3.6957 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-107.08422 -16.85731 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.12396 -23.28447 -20.91654 0.58924 1.16117 0.55599 ------------------------------------------------------------------------------------- Total -7.39460 -17.48676 -6.08562 6.81068 -0.12434 -0.79510 in kB -1.73043 -4.09212 -1.42411 1.59379 -0.02910 -0.18606 external pressure = -2.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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6.03950 15.65570 -0.006538 -0.002908 -0.001754 4.65731 19.67366 9.64093 0.001166 -0.001016 -0.002037 2.91083 3.59689 18.38878 -0.006373 -0.002527 0.000531 0.57283 22.46180 10.34427 -0.001195 0.000878 0.001177 5.96160 16.20142 15.57012 0.003309 -0.001684 -0.000915 6.65883 23.03179 11.25618 -0.002760 -0.000540 -0.000811 -0.16095 14.94191 14.53938 0.001286 -0.002229 0.000861 1.99537 18.77245 15.65570 -0.006538 -0.002908 -0.001754 5.71186 6.94071 9.64093 0.001166 -0.001016 -0.002037 1.85627 16.32985 18.38878 -0.006373 -0.002527 0.000531 4.72009 11.82755 19.87056 -0.003988 0.002416 -0.000180 7.01616 3.46847 15.57012 0.003309 -0.001684 -0.000915 0.89361 2.20896 14.53938 0.001286 -0.002229 0.000861 3.66553 24.56050 19.87056 -0.003988 0.002416 -0.000180 ----------------------------------------------------------------------------------- total drift: -0.048155 -0.018037 0.033765 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4488051354 eV energy without entropy= -1372.4488051354 energy(sigma->0) = -1372.44880514 d Force = 0.1405026E-03[-0.125E-04, 0.294E-03] d Energy = 0.1532689E-03-0.128E-04 d Force =-0.4335191E+00[-0.433E+00,-0.434E+00] d Ewald =-0.4335219E+00 0.279E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.2876132E-03 (-0.2321732E-01) number of electron 1119.9999969 magnetization augmentation part 70.0686394 magnetization free energy = -0.135174685549E+04 energy without entropy= -0.135174685549E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5068593E-03 (-0.5668186E-03) number of electron 1119.9999969 magnetization augmentation part 70.0688255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9728 0.9728 free energy = -0.135174736235E+04 energy without entropy= -0.135174736235E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2642719E-04 (-0.1232979E-04) number of electron 1119.9999969 magnetization augmentation part 70.0687349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 1.0435 1.7155 free energy = -0.135174733593E+04 energy without entropy= -0.135174733593E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2901055E-05 (-0.9155657E-05) number of electron 1119.9999969 magnetization augmentation part 70.0687349 magnetization free energy = -0.135174733302E+04 energy without entropy= -0.135174733302E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3421 2 -42.7032 3 -43.3421 4 -42.7441 5 -42.8634 6 -42.8423 7 -42.6812 8 -42.7032 9 -42.5643 10 -42.7441 11 -42.8634 12 -42.8964 13 -42.8423 14 -42.6812 15 -42.5643 16 -42.8964 17 -98.0465 18 -98.7333 19 -98.7010 20 -98.1358 21 -98.0465 22 -98.4940 23 -98.7576 24 -98.7333 25 -98.7010 26 -98.1358 27 -98.5974 28 -98.4940 29 -98.7576 30 -98.4699 31 -98.5974 32 -98.4699 33 -77.6554 34 -77.8568 35 -77.8743 36 -77.1917 37 -78.8272 38 -77.6554 39 -78.0646 40 -78.4324 41 -78.2443 42 -78.4351 43 -77.6693 44 -78.2405 45 -78.3458 46 -77.4581 47 -78.3346 48 -78.0091 49 -77.9615 50 -77.8568 51 -78.2348 52 -78.3287 53 -77.8743 54 -78.1451 55 -78.5167 56 -78.2717 57 -78.2869 58 -77.8082 59 -77.1917 60 -77.8078 61 -78.0765 62 -78.5299 63 -78.5720 64 -78.8370 65 -78.6408 66 -78.8097 67 -78.4328 68 -78.1615 69 -78.8272 70 -78.7267 71 -79.1650 72 -78.5459 73 -78.6723 74 -78.8729 75 -78.1803 76 -78.0646 77 -78.4324 78 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2577010 Edisp (eV): -20.70204 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 312082.54260315438.60018************ 1070.24807 1909.67768 850.17711 Hartree331085.19797333254.06702************ 772.98695 1426.74657 602.23966 E(xc) -5019.33227 -5013.01897 -5018.88403 1.83152 2.32941 1.24169 Local ************************632992.65323 -1747.35062 -3236.75208 -1436.97898 n-local -1368.34317 -1361.11985 -1378.52127 -0.18733 8.98860 -0.94993 augment 325.94133 314.07105 324.87421 -5.66617 -5.28673 -0.26387 Kinetic 20576.70648 20332.74904 20532.84115 -85.61428 -107.03802 -16.84190 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.12432 -23.28283 -20.91910 0.58984 1.16105 0.55655 ------------------------------------------------------------------------------------- Total -7.35371 -17.53691 -6.24748 6.83797 -0.17352 -0.81967 in kB -1.72086 -4.10386 -1.46199 1.60017 -0.04061 -0.19181 external pressure = -2.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 6846.54 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.008625565 0.000000000 -2.109117290 25.465909440 0.000000000 0.000000000 0.039268183 0.000000000 0.000000000 0.000000000 28.000000000 0.000000000 0.000000000 0.035714286 length of vectors 9.601830000 25.553099995 28.000000000 0.104503393 0.039268183 0.035714286 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.269E+02 0.271E+02 0.311E+03 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13.00729 -0.004888 0.003214 -0.006599 3.67629 13.66520 17.04412 0.002406 -0.001717 0.002218 0.71783 24.91760 12.43089 -0.001044 -0.004608 0.004803 5.72511 13.42181 13.27017 -0.000186 -0.005000 -0.005732 5.48259 20.14748 18.88276 -0.003245 -0.000867 -0.003110 -0.17189 20.63511 19.45943 0.008519 -0.017409 0.004183 6.56187 20.12406 11.96633 0.004403 -0.000407 -0.000687 1.23078 5.12601 13.37292 0.001955 0.008464 0.000717 6.85369 13.79949 20.50237 0.003411 -0.004408 -0.005363 0.07515 14.16821 17.50260 -0.004758 -0.001526 0.003724 1.41902 21.36350 17.13790 -0.013800 0.000576 0.005737 6.56878 4.16551 8.46377 -0.000040 0.008908 -0.010185 1.09340 18.67614 20.39853 -0.024612 0.003014 0.005760 5.22273 9.61677 17.74025 -0.008040 0.001223 0.001749 5.81507 23.74297 14.09339 -0.000254 0.005305 -0.003998 0.80871 1.84253 11.46510 0.000928 0.002852 -0.007965 0.43590 11.67131 15.02214 0.001993 -0.003175 -0.001748 -0.16811 20.58502 12.55497 -0.000365 -0.000775 -0.000864 7.94826 4.68671 12.95155 -0.000283 -0.004549 0.003946 0.01926 14.28131 20.42654 0.001437 -0.003488 0.001346 6.78740 13.81885 17.37325 -0.014189 0.002359 -0.013243 0.93468 20.02834 8.62195 0.002372 -0.000643 0.000065 4.52166 18.00860 17.61600 0.004398 0.006630 0.000316 1.90385 24.11221 16.68208 0.011256 0.007789 -0.002961 6.80230 23.75733 16.92719 -0.000685 -0.005949 0.002785 -0.55675 23.29888 17.75174 -0.005680 -0.003040 -0.002844 7.13495 22.30974 18.87738 0.003958 0.008314 -0.004729 4.29686 0.15710 14.80854 0.002980 -0.005363 0.001100 4.14856 24.78680 16.03509 -0.003392 0.001306 0.001843 -2.05080 24.68158 19.05261 -0.008546 -0.002753 0.000604 4.73085 0.93224 17.04412 0.002406 -0.001717 0.002218 6.77967 0.68886 13.27017 -0.000186 -0.005000 -0.005732 6.53715 7.41452 18.88276 -0.003245 -0.000867 -0.003110 0.88267 7.90216 19.45943 0.008519 -0.017409 0.004183 1.12971 1.43526 17.50260 -0.004758 -0.001526 0.003724 4.16817 22.34973 17.74025 -0.008040 0.001223 0.001749 -0.61865 24.40427 15.02214 0.001993 -0.003175 -0.001748 7.84196 1.08589 17.37325 -0.014189 0.002359 -0.013243 5.57622 5.27565 17.61600 0.004398 0.006630 0.000316 7.55100 13.33383 10.66213 0.003768 0.002502 0.001787 6.00100 13.00736 10.59563 0.006205 0.005388 0.000936 1.64641 11.60545 11.64014 -0.000766 0.003400 0.010200 1.31210 11.72625 13.16458 0.007297 0.002102 -0.013705 6.96278 7.11312 11.26049 0.002212 0.004686 0.003221 0.79334 18.22651 14.06486 -0.006668 -0.006612 -0.006364 7.17049 0.37864 20.45268 -0.004012 0.004775 -0.000356 7.67916 8.39301 11.86193 -0.001704 -0.007189 -0.001035 0.03327 16.91305 13.62241 0.002868 -0.001503 0.003460 7.59012 1.89434 20.92069 -0.001778 -0.002499 -0.004020 2.66851 7.78504 16.64316 0.000530 -0.003691 -0.007210 4.98741 17.66532 8.80393 -0.012425 0.006031 0.004965 2.63121 5.42438 19.71480 0.012349 -0.004260 -0.001386 1.90390 8.37091 17.90635 0.001161 0.005520 -0.003459 6.39433 17.31376 8.25990 0.016342 -0.002640 -0.006069 1.45527 5.28435 20.69661 0.009876 0.007383 0.001211 8.60556 0.60087 10.66213 0.003768 0.002502 0.001787 7.50383 10.70426 13.39222 0.000246 -0.004342 0.008537 -1.00425 15.19462 11.26604 -0.000430 -0.000155 0.000512 7.05556 0.27440 10.59563 0.006205 0.005388 0.000936 5.99431 10.89993 13.61539 -0.006198 -0.007280 0.005631 -0.17309 14.48526 12.45019 0.001387 -0.004118 0.004403 1.05260 8.50370 11.80492 -0.000175 -0.004045 0.001465 6.70237 17.02059 13.83805 0.003856 0.000227 -0.008657 0.65115 1.10895 21.18762 -0.000880 0.002632 -0.005298 1.18872 8.33497 13.35497 0.001900 0.000470 0.002472 6.30813 16.94048 12.31443 0.004718 0.002842 0.004410 0.97535 2.53104 20.62128 -0.003251 -0.007065 0.004902 2.10980 8.21975 8.96190 0.001544 0.000227 0.001784 2.59849 7.18618 7.87317 0.002381 0.001561 0.002068 0.59185 24.33840 11.64014 -0.000766 0.003400 0.010200 5.77282 14.25722 13.77417 0.002608 0.007222 0.004585 0.25754 24.45921 13.16458 0.007297 0.002102 -0.013705 6.30553 12.77901 13.74340 -0.001319 -0.003877 0.000198 5.09451 19.33754 18.44570 -0.001552 0.000586 0.002977 0.00292 21.42373 19.99817 -0.003559 0.003473 -0.001799 4.99813 20.93655 18.53240 -0.000735 0.009092 -0.002721 0.37543 19.82146 19.86849 0.000134 0.007125 -0.010119 5.90823 19.84607 11.26049 0.002212 0.004686 0.003221 1.84790 5.49356 14.06486 -0.006668 -0.006612 -0.006364 6.11593 13.11160 20.45268 -0.004012 0.004775 -0.000356 0.68193 14.93201 17.76658 0.004939 0.004020 0.000527 6.62461 21.12597 11.86193 -0.001704 -0.007189 -0.001035 1.08782 4.18010 13.62241 0.002868 -0.001503 0.003460 6.53556 14.62730 20.92069 -0.001778 -0.002499 -0.004020 -0.13980 14.31186 16.54744 0.005638 -0.000247 0.002445 1.61395 20.51800 16.64316 0.000530 -0.003691 -0.007210 6.04197 4.93236 8.80393 -0.012425 0.006031 0.004965 1.57666 18.15734 19.71480 0.012349 -0.004260 -0.001386 4.29006 9.37778 17.51470 -0.012169 -0.009461 0.007104 0.84934 21.10387 17.90635 0.001161 0.005520 -0.003459 7.44889 4.58081 8.25990 0.016342 -0.002640 -0.006069 0.40071 18.01731 20.69661 0.009876 0.007383 0.001211 5.14027 10.33945 18.43501 0.000141 -0.003856 0.003151 6.44927 23.43722 13.39222 0.000246 -0.004342 0.008537 0.05030 2.46166 11.26604 -0.000430 -0.000155 0.000512 -0.48246 11.60388 15.36728 -0.012099 -0.004874 -0.003676 4.93975 23.63289 13.61539 -0.006198 -0.007280 0.005631 0.88147 1.75231 12.45019 0.001387 -0.004118 0.004403 0.67965 12.61833 15.07740 -0.010404 0.001369 -0.004453 -0.00196 21.23666 11.80492 -0.000175 -0.004045 0.001465 7.75693 4.28763 13.83805 0.003856 0.000227 -0.008657 -0.40340 13.84190 21.18762 -0.000880 0.002632 -0.005298 6.65263 14.56752 16.74275 0.007735 0.014160 -0.000883 0.13416 21.06792 13.35497 0.001900 0.000470 0.002472 7.36268 4.20752 12.31443 0.004718 0.002842 0.004410 -0.07921 15.26400 20.62128 -0.003251 -0.007065 0.004902 6.28047 13.05687 16.99320 -0.000546 -0.015020 0.004794 1.05524 20.95271 8.96190 0.001544 0.000227 0.001784 5.05122 17.60847 16.88364 0.006988 0.003374 -0.005471 1.54393 19.91913 7.87317 0.002381 0.001561 0.002068 3.61199 18.12237 17.25919 -0.000359 -0.000091 -0.003589 6.82738 1.52427 13.77417 0.002608 0.007222 0.004585 7.36009 0.04606 13.74340 -0.001319 -0.003877 0.000198 6.14907 6.60458 18.44570 -0.001552 0.000586 0.002977 1.05747 8.69077 19.99817 -0.003559 0.003473 -0.001799 6.05269 8.20360 18.53240 -0.000735 0.009092 -0.002721 1.42999 7.08850 19.86849 0.000134 0.007125 -0.010119 1.73649 2.19906 17.76658 0.004939 0.004020 0.000527 0.91476 1.57891 16.54744 0.005638 -0.000247 0.002445 3.23550 22.11073 17.51470 -0.012169 -0.009461 0.007104 4.08572 23.07241 18.43501 0.000141 -0.003856 0.003151 -1.53702 24.33683 15.36728 -0.012099 -0.004874 -0.003676 -0.37491 25.35129 15.07740 -0.010404 0.001369 -0.004453 7.70719 1.83456 16.74275 0.007735 0.014160 -0.000883 7.33503 0.32392 16.99320 -0.000546 -0.015020 0.004794 6.10577 4.87551 16.88364 0.006988 0.003374 -0.005471 4.66655 5.38941 17.25919 -0.000359 -0.000091 -0.003589 8.83616 7.93449 9.20051 0.001676 0.001010 0.002813 4.73399 9.94232 10.31214 -0.002962 -0.000787 0.002013 5.81945 6.65292 14.11742 -0.005169 0.002377 0.005400 1.88415 19.02973 11.15924 0.001196 -0.000427 0.000941 5.86846 2.64674 18.81216 0.003146 0.002087 -0.003482 7.78160 20.66744 9.20051 0.001676 0.001010 0.002813 -0.77139 17.42459 16.68495 0.000199 -0.001138 -0.002003 3.67944 22.67527 10.31214 -0.002962 -0.000787 0.002013 2.80501 15.69808 15.35894 0.000257 0.000371 0.000280 4.76489 19.38588 14.11742 -0.005169 0.002377 0.005400 2.93871 6.29677 11.15924 0.001196 -0.000427 0.000941 4.81390 15.37969 18.81216 0.003146 0.002087 -0.003482 1.90956 12.65144 19.01366 -0.000994 0.001086 0.000962 0.28317 4.69163 16.68495 0.000199 -0.001138 -0.002003 3.85957 2.96513 15.35894 0.000257 0.000371 0.000280 0.85500 25.38440 19.01366 -0.000994 0.001086 0.000962 1.62720 9.72895 10.34460 -0.001567 0.000159 0.000444 7.71325 10.29855 11.25636 -0.002931 0.000247 0.000209 3.04923 6.03936 15.65530 -0.005241 -0.002220 -0.000839 4.65738 19.67353 9.64099 0.001054 -0.001802 -0.003008 2.91112 3.59695 18.38900 -0.005978 -0.001001 0.000416 0.57264 22.46190 10.34460 -0.001567 0.000159 0.000444 5.96170 16.20112 15.57000 0.003859 -0.002267 -0.000462 6.65869 23.03150 11.25636 -0.002931 0.000247 0.000209 -0.16052 14.94137 14.53947 0.000880 -0.002417 0.001912 1.99468 18.77231 15.65530 -0.005241 -0.002220 -0.000839 5.71194 6.94058 9.64099 0.001054 -0.001802 -0.003008 1.85656 16.32991 18.38900 -0.005978 -0.001001 0.000416 4.71969 11.82714 19.87101 -0.003735 0.001820 0.000125 7.01626 3.46817 15.57000 0.003859 -0.002267 -0.000462 0.89404 2.20841 14.53947 0.000880 -0.002417 0.001912 3.66513 24.56010 19.87101 -0.003735 0.001820 0.000125 ----------------------------------------------------------------------------------- total drift: -0.055010 -0.009867 0.025458 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4493744009 eV energy without entropy= -1372.4493744009 energy(sigma->0) = -1372.44937440 d Force = 0.4748464E-03[ 0.259E-03, 0.691E-03] d Energy = 0.5692655E-03-0.944E-04 d Force =-0.1334370E+01[-0.133E+01,-0.134E+01] d Ewald =-0.1334369E+01-0.135E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000569 1 .order -0.000475 -0.000691 -0.000259 (g-gl).g = 0.260E-02 g.g = 0.215E-02 gl.gl = 0.259E-02 g(Force) = 0.215E-02 g(Stress)= 0.000E+00 ortho =-0.530E-04 gamma = 1.00477 trial = 0.32953 opt step = 0.40517 (harmonic = 0.52718) maximal distance =0.00150552 next E = -1372.449405 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.9260036E-04 (-0.1244369E-02) number of electron 1119.9999968 magnetization augmentation part 70.0685306 magnetization free energy = -0.135174742853E+04 energy without entropy= -0.135174742853E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2787764E-04 (-0.3251211E-04) number of electron 1119.9999968 magnetization augmentation part 70.0685909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9992 0.9992 free energy = -0.135174745640E+04 energy without entropy= -0.135174745640E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.1483466E-05 (-0.5129996E-06) number of electron 1119.9999968 magnetization augmentation part 70.0685909 magnetization free energy = -0.135174745492E+04 energy without entropy= -0.135174745492E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3427 2 -42.7033 3 -43.3427 4 -42.7439 5 -42.8636 6 -42.8419 7 -42.6809 8 -42.7033 9 -42.5642 10 -42.7439 11 -42.8636 12 -42.8961 13 -42.8419 14 -42.6809 15 -42.5642 16 -42.8961 17 -98.0466 18 -98.7331 19 -98.7011 20 -98.1355 21 -98.0466 22 -98.4939 23 -98.7575 24 -98.7331 25 -98.7011 26 -98.1355 27 -98.5972 28 -98.4939 29 -98.7575 30 -98.4697 31 -98.5972 32 -98.4697 33 -77.6572 34 -77.8568 35 -77.8735 36 -77.1913 37 -78.8277 38 -77.6572 39 -78.0639 40 -78.4324 41 -78.2435 42 -78.4338 43 -77.6703 44 -78.2418 45 -78.3471 46 -77.4560 47 -78.3333 48 -78.0088 49 -77.9620 50 -77.8568 51 -78.2341 52 -78.3286 53 -77.8735 54 -78.1470 55 -78.5178 56 -78.2716 57 -78.2881 58 -77.8089 59 -77.1913 60 -77.8076 61 -78.0752 62 -78.5297 63 -78.5717 64 -78.8362 65 -78.6398 66 -78.8092 67 -78.4340 68 -78.1622 69 -78.8277 70 -78.7267 71 -79.1651 72 -78.5466 73 -78.6723 74 -78.8718 75 -78.1801 76 -78.0639 77 -78.4324 78 -78.0644 79 -78.2435 80 -78.4338 81 -77.6703 82 -78.2327 83 -78.2418 84 -78.3471 85 -77.4560 86 -78.1097 87 -78.3333 88 -78.0088 89 -77.9620 90 -78.1057 91 -78.2341 92 -78.3286 93 -78.0773 94 -78.1470 95 -78.5178 96 -78.1754 97 -78.2716 98 -78.2881 99 -77.8089 100 -78.0999 101 -77.8076 102 -78.0752 103 -77.8143 104 -78.5297 105 -78.8230 106 -78.1479 107 -78.8785 108 -78.5717 109 -78.8362 110 -78.6398 111 -78.7230 112 -78.8092 113 -78.4340 114 -78.1622 115 -78.7973 116 -78.7267 117 -79.1651 118 -79.2015 119 -78.5466 120 -78.6723 121 -78.8718 122 -78.6600 123 -78.1801 124 -78.5702 125 -78.0644 126 -78.2327 127 -78.1097 128 -78.1057 129 -78.0773 130 -78.1754 131 -78.0999 132 -77.8143 133 -78.8230 134 -78.1479 135 -78.8785 136 -78.7230 137 -78.7973 138 -79.2015 139 -78.6600 140 -78.5702 141 -42.5912 142 -42.1207 143 -41.8537 144 -42.1843 145 -41.8451 146 -42.1081 147 -41.4672 148 -41.5792 149 -42.3603 150 -42.4306 151 -41.9413 152 -41.8647 153 -41.7773 154 -42.1956 155 -41.7919 156 -41.2679 157 -42.5912 158 -41.9944 159 -42.3818 160 -42.1207 161 -42.0250 162 -42.4149 163 -41.5656 164 -42.1226 165 -42.8464 166 -42.1119 167 -42.0803 168 -41.7920 169 -41.6492 170 -42.3050 171 -41.8537 172 -42.6181 173 -42.1843 174 -42.2491 175 -41.3604 176 -43.0317 177 -41.5872 178 -40.9039 179 -41.8451 180 -42.1081 181 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1008.82051 Ewald 312082.58064315439.19210************ 1070.28713 1909.55089 850.12246 Hartree331085.21026333254.40334************ 773.00422 1426.69045 602.22473 E(xc) -5019.33093 -5013.01551 -5018.88175 1.83161 2.32949 1.24173 Local ************************632993.06667 -1747.38036 -3236.59133 -1436.91731 n-local -1368.33930 -1361.11321 -1378.52833 -0.18974 8.98969 -0.95291 augment 325.94348 314.07091 324.87384 -5.66728 -5.28593 -0.26408 Kinetic 20576.71953 20332.69222 20532.82625 -85.62501 -107.02779 -16.83920 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.12440 -23.28245 -20.91968 0.58998 1.16103 0.55668 ------------------------------------------------------------------------------------- Total -7.34317 -17.54834 -6.28544 6.85054 -0.18350 -0.82790 in kB -1.71839 -4.10653 -1.47087 1.60311 -0.04294 -0.19374 external pressure = -2.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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0.219E-02 -.132E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.29986 15.12957 10.30477 0.008902 -0.006907 0.003237 -0.39751 6.26546 12.68703 0.003223 -0.003013 0.000546 2.35442 2.39662 10.30477 0.008902 -0.006907 0.003237 1.53203 10.11802 15.98629 -0.001218 -0.000346 -0.006412 5.82431 15.37958 9.77822 0.001261 -0.014012 0.012700 8.53037 7.55711 18.85930 0.014318 0.002343 0.006202 3.73051 12.77706 12.82319 0.002841 0.001152 -0.001302 -1.45207 18.99842 12.68703 0.003223 -0.003013 0.000546 8.14402 13.94231 18.88006 0.008593 -0.005083 0.015475 0.47747 22.85097 15.98629 -0.001218 -0.000346 -0.006412 6.87886 2.64662 9.77822 0.001261 -0.014012 0.012700 6.24589 10.19079 15.97526 0.007676 -0.001875 -0.003797 7.47581 20.29006 18.85930 0.014318 0.002343 0.006202 4.78507 0.04411 12.82319 0.002841 0.001152 -0.001302 9.19858 1.20936 18.88006 0.008593 -0.005083 0.015475 5.19133 22.92374 15.97526 0.007676 -0.001875 -0.003797 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-0.003129 7.13498 22.30971 18.87744 0.004233 0.009106 -0.004122 4.29695 0.15723 14.80852 0.003647 -0.003765 0.000410 4.14847 24.78669 16.03515 -0.004212 0.000275 0.002479 -2.05089 24.68154 19.05261 -0.009601 -0.001333 0.001760 4.73084 0.93224 17.04417 0.002182 -0.002846 0.001501 6.77971 0.68881 13.27019 -0.000349 -0.003005 -0.005242 6.53718 7.41464 18.88293 -0.004393 0.000931 -0.001799 0.88271 7.90214 19.45944 0.008296 -0.016813 0.003776 1.12984 1.43529 17.50273 -0.004466 -0.002823 0.005265 4.16810 22.34976 17.74030 -0.011131 0.002870 0.004871 -0.61884 24.40422 15.02207 -0.000240 -0.004306 -0.002561 7.84214 1.08585 17.37320 -0.011972 0.003590 -0.015980 5.57633 5.27582 17.61582 0.004815 0.008719 -0.002340 7.55109 13.33404 10.66222 0.002783 0.002996 0.000986 6.00119 13.00744 10.59565 0.004090 0.004046 0.001723 1.64648 11.60558 11.63999 -0.000826 0.003972 0.011825 1.31223 11.72617 13.16453 0.006395 0.001221 -0.013050 6.96284 7.11298 11.26049 0.001279 0.004908 0.002060 0.79338 18.22647 14.06486 -0.007411 -0.007954 -0.007055 7.17037 0.37868 20.45265 -0.003598 0.005343 -0.000400 7.67918 8.39302 11.86193 -0.002258 -0.008802 -0.001557 0.03322 16.91291 13.62239 0.003340 -0.001435 0.003791 7.59009 1.89438 20.92067 -0.002365 -0.001254 -0.003737 2.66836 7.78509 16.64306 0.000701 -0.003348 -0.007599 4.98756 17.66535 8.80386 -0.013299 0.005486 0.005084 2.63128 5.42448 19.71484 0.012129 -0.004280 -0.001305 1.90371 8.37078 17.90622 0.001504 0.006387 -0.004121 6.39428 17.31384 8.25985 0.019521 -0.002567 -0.006940 1.45533 5.28441 20.69672 0.010691 0.008003 0.000493 8.60565 0.60108 10.66222 0.002783 0.002996 0.000986 7.50358 10.70409 13.39223 0.000467 -0.003725 0.009616 -1.00420 15.19467 11.26605 -0.000039 0.000001 0.000066 7.05575 0.27448 10.59565 0.004090 0.004046 0.001723 5.99421 10.89985 13.61544 -0.006951 -0.006858 0.006629 -0.17308 14.48531 12.45014 0.002005 -0.004278 0.005110 1.05259 8.50356 11.80489 -0.000173 -0.003891 0.001599 6.70241 17.02048 13.83804 0.004148 0.000752 -0.009678 0.65116 1.10877 21.18767 -0.001893 0.002808 -0.003712 1.18874 8.33496 13.35496 0.001903 0.000380 0.002234 6.30819 16.94047 12.31441 0.004874 0.002846 0.004241 0.97532 2.53104 20.62129 -0.003703 -0.008820 0.005709 2.10990 8.21977 8.96195 0.001529 0.000029 0.001502 2.59862 7.18621 7.87323 0.003120 0.001540 0.001180 0.59192 24.33854 11.63999 -0.000826 0.003972 0.011825 5.77287 14.25721 13.77423 0.002627 0.005337 0.003535 0.25767 24.45912 13.16453 0.006395 0.001221 -0.013050 6.30552 12.77894 13.74339 -0.000434 -0.004752 0.000955 5.09449 19.33771 18.44577 -0.000795 0.001343 0.003417 0.00297 21.42386 19.99797 -0.003392 0.002445 -0.002104 4.99817 20.93672 18.53255 0.000119 0.008232 -0.002110 0.37551 19.82146 19.86851 0.000007 0.007709 -0.009851 5.90828 19.84593 11.26049 0.001279 0.004908 0.002060 1.84793 5.49352 14.06486 -0.007411 -0.007954 -0.007055 6.11581 13.11163 20.45265 -0.003598 0.005343 -0.000400 0.68201 14.93201 17.76670 0.005963 0.005343 0.000790 6.62462 21.12597 11.86193 -0.002258 -0.008802 -0.001557 1.08778 4.17996 13.62239 0.003340 -0.001435 0.003791 6.53553 14.62733 20.92067 -0.002365 -0.001254 -0.003737 -0.13965 14.31179 16.54758 0.005700 0.000038 0.001530 1.61380 20.51804 16.64306 0.000701 -0.003348 -0.007599 6.04212 4.93240 8.80386 -0.013299 0.005486 0.005084 1.57672 18.15743 19.71484 0.012129 -0.004280 -0.001305 4.28996 9.37769 17.51480 -0.010953 -0.009522 0.006692 0.84915 21.10373 17.90622 0.001504 0.006387 -0.004121 7.44884 4.58089 8.25985 0.019521 -0.002567 -0.006940 0.40077 18.01736 20.69672 0.010691 0.008003 0.000493 5.13994 10.33937 18.43529 0.001336 -0.005114 0.000915 6.44902 23.43705 13.39223 0.000467 -0.003725 0.009616 0.05035 2.46172 11.26605 -0.000039 0.000001 0.000066 -0.48269 11.60355 15.36705 -0.011578 -0.004542 -0.003963 4.93965 23.63280 13.61544 -0.006951 -0.006858 0.006629 0.88148 1.75236 12.45014 0.002005 -0.004278 0.005110 0.67913 12.61838 15.07717 -0.010579 0.001947 -0.004476 -0.00197 21.23652 11.80489 -0.000173 -0.003891 0.001599 7.75697 4.28752 13.83804 0.004148 0.000752 -0.009678 -0.40340 13.84173 21.18767 -0.001893 0.002808 -0.003712 6.65278 14.56751 16.74270 0.008316 0.013498 0.000215 0.13419 21.06791 13.35496 0.001903 0.000380 0.002234 7.36275 4.20751 12.31441 0.004874 0.002846 0.004241 -0.07924 15.26399 20.62129 -0.003703 -0.008820 0.005709 6.28060 13.05695 16.99307 -0.001076 -0.016697 0.004903 1.05534 20.95272 8.96195 0.001529 0.000029 0.001502 5.05124 17.60848 16.88351 0.007801 0.003411 -0.005961 1.54406 19.91917 7.87323 0.003120 0.001540 0.001180 3.61208 18.12239 17.25901 -0.000777 0.000242 -0.003457 6.82743 1.52426 13.77423 0.002627 0.005337 0.003535 7.36007 0.04599 13.74339 -0.000434 -0.004752 0.000955 6.14905 6.60475 18.44577 -0.000795 0.001343 0.003417 1.05753 8.69091 19.99797 -0.003392 0.002445 -0.002104 6.05273 8.20376 18.53255 0.000119 0.008232 -0.002110 1.43007 7.08850 19.86851 0.000007 0.007709 -0.009851 1.73657 2.19905 17.76670 0.005963 0.005343 0.000790 0.91491 1.57883 16.54758 0.005700 0.000038 0.001530 3.23540 22.11064 17.51480 -0.010953 -0.009522 0.006692 4.08539 23.07232 18.43529 0.001336 -0.005114 0.000915 -1.53725 24.33651 15.36705 -0.011578 -0.004542 -0.003963 -0.37543 25.35134 15.07717 -0.010579 0.001947 -0.004476 7.70733 1.83456 16.74270 0.008316 0.013498 0.000215 7.33515 0.32400 16.99307 -0.001076 -0.016697 0.004903 6.10580 4.87552 16.88351 0.007801 0.003411 -0.005961 4.66663 5.38943 17.25901 -0.000777 0.000242 -0.003457 8.83615 7.93452 9.20054 0.001708 0.001125 0.002767 4.73394 9.94227 10.31223 -0.003140 -0.000741 0.002123 5.81943 6.65292 14.11747 -0.005284 0.002536 0.005394 1.88415 19.02968 11.15928 0.001352 -0.000633 0.001047 5.86852 2.64686 18.81205 0.003349 0.002413 -0.003700 7.78159 20.66747 9.20054 0.001708 0.001125 0.002767 -0.77141 17.42466 16.68498 0.000196 -0.000968 -0.002127 3.67938 22.67523 10.31223 -0.003140 -0.000741 0.002123 2.80501 15.69806 15.35896 0.000258 0.000281 0.000245 4.76487 19.38587 14.11747 -0.005284 0.002536 0.005394 2.93871 6.29673 11.15928 0.001352 -0.000633 0.001047 4.81396 15.37982 18.81205 0.003349 0.002413 -0.003700 1.90954 12.65139 19.01357 -0.000983 0.001033 0.000807 0.28315 4.69171 16.68498 0.000196 -0.000968 -0.002127 3.85957 2.96511 15.35896 0.000258 0.000281 0.000245 0.85498 25.38434 19.01357 -0.000983 0.001033 0.000807 1.62715 9.72897 10.34468 -0.001901 0.000120 0.000847 7.71321 10.29848 11.25640 -0.003249 -0.000491 0.000961 3.04908 6.03933 15.65520 -0.005739 -0.002284 -0.001275 4.65739 19.67350 9.64100 0.001172 -0.002355 -0.003301 2.91119 3.59697 18.38905 -0.005240 -0.000536 0.000748 0.57260 22.46192 10.34468 -0.001901 0.000120 0.000847 5.96173 16.20106 15.56998 0.003988 -0.002781 -0.000676 6.65866 23.03143 11.25640 -0.003249 -0.000491 0.000961 -0.16042 14.94124 14.53949 0.001103 -0.003166 0.002044 1.99452 18.77228 15.65520 -0.005739 -0.002284 -0.001275 5.71195 6.94055 9.64100 0.001172 -0.002355 -0.003301 1.85663 16.32992 18.38905 -0.005240 -0.000536 0.000748 4.71960 11.82705 19.87111 -0.004485 0.000777 0.000354 7.01629 3.46810 15.56998 0.003988 -0.002781 -0.000676 0.89414 2.20829 14.53949 0.001103 -0.003166 0.002044 3.66504 24.56000 19.87111 -0.004485 0.000777 0.000354 ----------------------------------------------------------------------------------- total drift: -0.054861 -0.009071 0.050500 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4494503112 eV energy without entropy= -1372.4494503112 energy(sigma->0) = -1372.44945031 d Force = 0.6396370E-04[ 0.685E-04, 0.594E-04] d Energy = 0.7591028E-04-0.119E-04 d Force =-0.3056905E+00[-0.306E+00,-0.306E+00] d Ewald =-0.3056906E+00 0.717E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.8723725E-04 (-0.4838933E-02) number of electron 1119.9999968 magnetization augmentation part 70.0683224 magnetization free energy = -0.135174754364E+04 energy without entropy= -0.135174754364E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1008575E-03 (-0.1147616E-03) number of electron 1119.9999968 magnetization augmentation part 70.0683871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 0.9988 free energy = -0.135174764450E+04 energy without entropy= -0.135174764450E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.4390313E-05 (-0.2488628E-05) number of electron 1119.9999968 magnetization augmentation part 70.0683871 magnetization free energy = -0.135174764011E+04 energy without entropy= -0.135174764011E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3435 2 -42.7035 3 -43.3435 4 -42.7437 5 -42.8639 6 -42.8414 7 -42.6807 8 -42.7035 9 -42.5642 10 -42.7437 11 -42.8639 12 -42.8956 13 -42.8414 14 -42.6807 15 -42.5642 16 -42.8956 17 -98.0467 18 -98.7329 19 -98.7013 20 -98.1355 21 -98.0467 22 -98.4942 23 -98.7575 24 -98.7329 25 -98.7013 26 -98.1355 27 -98.5971 28 -98.4942 29 -98.7575 30 -98.4694 31 -98.5971 32 -98.4694 33 -77.6587 34 -77.8556 35 -77.8748 36 -77.1901 37 -78.8281 38 -77.6587 39 -78.0633 40 -78.4324 41 -78.2437 42 -78.4332 43 -77.6711 44 -78.2417 45 -78.3484 46 -77.4542 47 -78.3314 48 -78.0080 49 -77.9628 50 -77.8556 51 -78.2343 52 -78.3294 53 -77.8748 54 -78.1479 55 -78.5185 56 -78.2725 57 -78.2889 58 -77.8090 59 -77.1901 60 -77.8080 61 -78.0736 62 -78.5294 63 -78.5715 64 -78.8355 65 -78.6392 66 -78.8087 67 -78.4355 68 -78.1627 69 -78.8281 70 -78.7267 71 -79.1655 72 -78.5470 73 -78.6724 74 -78.8708 75 -78.1802 76 -78.0633 77 -78.4324 78 -78.0641 79 -78.2437 80 -78.4332 81 -77.6711 82 -78.2326 83 -78.2417 84 -78.3484 85 -77.4542 86 -78.1090 87 -78.3314 88 -78.0080 89 -77.9628 90 -78.1044 91 -78.2343 92 -78.3294 93 -78.0776 94 -78.1479 95 -78.5185 96 -78.1750 97 -78.2725 98 -78.2889 99 -77.8090 100 -78.1012 101 -77.8080 102 -78.0736 103 -77.8131 104 -78.5294 105 -78.8232 106 -78.1480 107 -78.8776 108 -78.5715 109 -78.8355 110 -78.6392 111 -78.7233 112 -78.8087 113 -78.4355 114 -78.1627 115 -78.7967 116 -78.7267 117 -79.1655 118 -79.2012 119 -78.5470 120 -78.6724 121 -78.8708 122 -78.6608 123 -78.1802 124 -78.5703 125 -78.0641 126 -78.2326 127 -78.1090 128 -78.1044 129 -78.0776 130 -78.1750 131 -78.1012 132 -77.8131 133 -78.8232 134 -78.1480 135 -78.8776 136 -78.7233 137 -78.7967 138 -79.2012 139 -78.6608 140 -78.5703 141 -42.5911 142 -42.1221 143 -41.8527 144 -42.1849 145 -41.8462 146 -42.1064 147 -41.4665 148 -41.5780 149 -42.3602 150 -42.4304 151 -41.9409 152 -41.8655 153 -41.7775 154 -42.1944 155 -41.7947 156 -41.2678 157 -42.5911 158 -41.9933 159 -42.3820 160 -42.1221 161 -42.0252 162 -42.4156 163 -41.5659 164 -42.1220 165 -42.8469 166 -42.1122 167 -42.0806 168 -41.7903 169 -41.6493 170 -42.3056 171 -41.8527 172 -42.6170 173 -42.1849 174 -42.2500 175 -41.3599 176 -43.0306 177 -41.5863 178 -40.9033 179 -41.8462 180 -42.1064 181 -41.4665 182 -41.8106 183 -41.5780 184 -42.3602 185 -42.4304 186 -42.3061 187 -41.9409 188 -41.8655 189 -41.7775 190 -42.1715 191 -42.1944 192 -41.7947 193 -41.2678 194 -41.6757 195 -41.9933 196 -42.3820 197 -42.6853 198 -42.0252 199 -42.4156 200 -42.8089 201 -41.5659 202 -42.1220 203 -42.8469 204 -42.2075 205 -42.1122 206 -42.0806 207 -41.7903 208 -41.9275 209 -41.6493 210 -42.1924 211 -42.3056 212 -42.1773 213 -42.6170 214 -42.2500 215 -41.3599 216 -43.0306 217 -41.5863 218 -40.9033 219 -41.8106 220 -42.3061 221 -42.1715 222 -41.6757 223 -42.6853 224 -42.8089 225 -42.2075 226 -41.9275 227 -42.1924 228 -42.1773 229 -39.1577 230 -38.5407 231 -38.7479 232 -38.6767 233 -38.8277 234 -39.1577 235 -38.9879 236 -38.5407 237 -38.7634 238 -38.7479 239 -38.6767 240 -38.8277 241 -38.7878 242 -38.9879 243 -38.7634 244 -38.7878 245 -96.5103 246 -96.3295 247 -97.0199 248 -96.6699 249 -96.7222 250 -96.5103 251 -97.3754 252 -96.3295 253 -97.2527 254 -97.0199 255 -96.6699 256 -96.7222 257 -96.1765 258 -97.3754 259 -97.2527 260 -96.1765 E-fermi : -3.4400 XC(G=0): -4.1909 alpha+bet : -3.4415 Fermi energy: -3.4400201267 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8642 2.00000 2 -31.8642 2.00000 3 -31.7093 2.00000 4 -31.7093 2.00000 5 -31.5552 2.00000 6 -31.5552 2.00000 7 -31.5151 2.00000 8 -31.5151 2.00000 9 -31.4979 2.00000 10 -31.4979 2.00000 11 -31.4753 2.00000 12 -31.4753 2.00000 13 -31.3958 2.00000 14 -31.3958 2.00000 15 -31.2615 2.00000 16 -31.2615 2.00000 17 -27.1804 2.00000 18 -27.1804 2.00000 19 -27.1380 2.00000 20 -27.1380 2.00000 21 -27.0397 2.00000 22 -27.0397 2.00000 23 -26.9527 2.00000 24 -26.9526 2.00000 25 -26.8920 2.00000 26 -26.8920 2.00000 27 -26.8221 2.00000 28 -26.8221 2.00000 29 -26.4788 2.00000 30 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0.003756 -0.000444 6.00156 13.00760 10.59571 -0.000098 0.001257 0.003402 1.64661 11.60585 11.63970 -0.001019 0.005048 0.015202 1.31250 11.72600 13.16443 0.004735 -0.000608 -0.011858 6.96295 7.11270 11.26051 -0.000730 0.005415 -0.000168 0.79346 18.22639 14.06484 -0.009259 -0.010500 -0.008639 7.17013 0.37875 20.45259 -0.002421 0.006491 -0.000255 7.67922 8.39302 11.86194 -0.003332 -0.012186 -0.002281 0.03314 16.91264 13.62237 0.004278 -0.000953 0.004559 7.59001 1.89445 20.92062 -0.003136 0.000717 -0.002984 2.66806 7.78518 16.64285 0.001327 -0.002522 -0.008046 4.98787 17.66542 8.80373 -0.015335 0.004759 0.005667 2.63141 5.42467 19.71493 0.011804 -0.004690 -0.001207 1.90333 8.37050 17.90597 0.002680 0.008281 -0.005241 6.39419 17.31399 8.25975 0.026179 -0.002198 -0.008601 1.45546 5.28452 20.69695 0.012118 0.008963 -0.000769 8.60584 0.60150 10.66240 0.001090 0.003756 -0.000444 7.50308 10.70375 13.39224 0.000861 -0.002392 0.012195 -1.00410 15.19478 11.26606 0.000694 0.000045 -0.000566 7.05612 0.27464 10.59571 -0.000098 0.001257 0.003402 5.99402 10.89967 13.61553 -0.008349 -0.005993 0.008470 -0.17304 14.48540 12.45006 0.003032 -0.004760 0.006713 1.05259 8.50329 11.80483 -0.000137 -0.003485 0.002091 6.70249 17.02025 13.83802 0.004626 0.001943 -0.011564 0.65116 1.10842 21.18778 -0.003707 0.003358 -0.000645 1.18879 8.33494 13.35494 0.002046 0.000568 0.002113 6.30831 16.94044 12.31436 0.005015 0.002966 0.004127 0.97526 2.53104 20.62130 -0.004470 -0.012533 0.007156 2.11009 8.21979 8.96205 0.001252 -0.000585 0.001188 2.59887 7.18629 7.87334 0.004279 0.001339 -0.000261 0.59205 24.33880 11.63970 -0.001019 0.005048 0.015202 5.77297 14.25718 13.77434 0.002601 0.001422 0.001480 0.25794 24.45895 13.16443 0.004735 -0.000608 -0.011858 6.30548 12.77880 13.74338 0.001464 -0.006560 0.002679 5.09445 19.33805 18.44592 0.000787 0.002995 0.004490 0.00307 21.42414 19.99758 -0.003144 0.000431 -0.002554 4.99825 20.93705 18.53286 0.001552 0.006397 -0.001239 0.37567 19.82146 19.86854 0.000154 0.008210 -0.009002 5.90839 19.84565 11.26051 -0.000730 0.005415 -0.000168 1.84801 5.49344 14.06484 -0.009259 -0.010500 -0.008639 6.11557 13.11171 20.45259 -0.002421 0.006491 -0.000255 0.68217 14.93200 17.76695 0.008263 0.008623 0.001388 6.62466 21.12598 11.86194 -0.003332 -0.012186 -0.002281 1.08770 4.17968 13.62237 0.004278 -0.000953 0.004559 6.53545 14.62740 20.92062 -0.003136 0.000717 -0.002984 -0.13934 14.31164 16.54785 0.005616 0.000653 -0.000173 1.61350 20.51814 16.64285 0.001327 -0.002522 -0.008046 6.04243 4.93247 8.80373 -0.015335 0.004759 0.005667 1.57685 18.15762 19.71493 0.011804 -0.004690 -0.001207 4.28976 9.37751 17.51501 -0.007677 -0.009503 0.006068 0.84877 21.10346 17.90597 0.002680 0.008281 -0.005241 7.44875 4.58104 8.25975 0.026179 -0.002198 -0.008601 0.40090 18.01747 20.69695 0.012118 0.008963 -0.000769 5.13928 10.33920 18.43585 0.004063 -0.008012 -0.003850 6.44852 23.43670 13.39224 0.000861 -0.002392 0.012195 0.05045 2.46183 11.26606 0.000694 0.000045 -0.000566 -0.48315 11.60290 15.36661 -0.010601 -0.003799 -0.004032 4.93946 23.63263 13.61553 -0.008349 -0.005993 0.008470 0.88151 1.75245 12.45006 0.003032 -0.004760 0.006713 0.67808 12.61847 15.07671 -0.010584 0.002809 -0.004145 -0.00197 21.23624 11.80483 -0.000137 -0.003485 0.002091 7.75704 4.28730 13.83802 0.004626 0.001943 -0.011564 -0.40340 13.84138 21.18778 -0.003707 0.003358 -0.000645 6.65307 14.56749 16.74260 0.009194 0.012348 0.002519 0.13423 21.06789 13.35494 0.002046 0.000568 0.002113 7.36287 4.20749 12.31436 0.005015 0.002966 0.004127 -0.07930 15.26399 20.62130 -0.004470 -0.012533 0.007156 6.28085 13.05711 16.99281 -0.002294 -0.019907 0.005199 1.05553 20.95275 8.96205 0.001252 -0.000585 0.001188 5.05130 17.60850 16.88325 0.009350 0.003077 -0.006466 1.54431 19.91924 7.87334 0.004279 0.001339 -0.000261 3.61225 18.12242 17.25864 -0.001046 0.000645 -0.002444 6.82753 1.52423 13.77434 0.002601 0.001422 0.001480 7.36004 0.04585 13.74338 0.001464 -0.006560 0.002679 6.14901 6.60510 18.44592 0.000787 0.002995 0.004490 1.05763 8.69118 19.99758 -0.003144 0.000431 -0.002554 6.05281 8.20409 18.53286 0.001552 0.006397 -0.001239 1.43023 7.08850 19.86854 0.000154 0.008210 -0.009002 1.73673 2.19904 17.76695 0.008263 0.008623 0.001388 0.91522 1.57869 16.54785 0.005616 0.000653 -0.000173 3.23520 22.11046 17.51501 -0.007677 -0.009503 0.006068 4.08473 23.07215 18.43585 0.004063 -0.008012 -0.003850 -1.53771 24.33586 15.36661 -0.010601 -0.003799 -0.004032 -0.37648 25.35143 15.07671 -0.010584 0.002809 -0.004145 7.70763 1.83454 16.74260 0.009194 0.012348 0.002519 7.33541 0.32415 16.99281 -0.002294 -0.019907 0.005199 6.10586 4.87555 16.88325 0.009350 0.003077 -0.006466 4.66681 5.38947 17.25864 -0.001046 0.000645 -0.002444 8.83615 7.93458 9.20059 0.001948 0.000816 0.002740 4.73384 9.94219 10.31240 -0.003063 -0.000447 0.001354 5.81940 6.65291 14.11758 -0.005124 0.002354 0.004788 1.88415 19.02959 11.15936 0.001738 -0.000611 0.001094 5.86865 2.64711 18.81181 0.003062 0.001897 -0.003154 7.78159 20.66753 9.20059 0.001948 0.000816 0.002740 -0.77146 17.42481 16.68502 0.000388 -0.001057 -0.002300 3.67928 22.67514 10.31240 -0.003063 -0.000447 0.001354 2.80502 15.69801 15.35901 0.000313 0.000560 0.000009 4.76484 19.38586 14.11758 -0.005124 0.002354 0.004788 2.93871 6.29664 11.15936 0.001738 -0.000611 0.001094 4.81409 15.38007 18.81181 0.003062 0.001897 -0.003154 1.90949 12.65128 19.01338 -0.000567 0.001437 0.001396 0.28310 4.69186 16.68502 0.000388 -0.001057 -0.002300 3.85957 2.96506 15.35901 0.000313 0.000560 0.000009 0.85493 25.38423 19.01338 -0.000567 0.001437 0.001396 1.62707 9.72902 10.34483 -0.001349 -0.000448 0.000353 7.71315 10.29834 11.25648 -0.003254 0.000065 0.001299 3.04876 6.03926 15.65502 -0.004616 -0.002296 -0.000891 4.65743 19.67344 9.64102 0.000910 -0.002812 -0.004083 2.91132 3.59699 18.38915 -0.005238 -0.000306 0.001357 0.57251 22.46197 10.34483 -0.001349 -0.000448 0.000353 5.96178 16.20092 15.56993 0.004019 -0.002665 -0.000679 6.65859 23.03130 11.25648 -0.003254 0.000065 0.001299 -0.16022 14.94099 14.53952 0.000202 -0.002832 0.002223 1.99420 18.77221 15.65502 -0.004616 -0.002296 -0.000891 5.71199 6.94049 9.64102 0.000910 -0.002812 -0.004083 1.85676 16.32995 18.38915 -0.005238 -0.000306 0.001357 4.71941 11.82686 19.87131 -0.004238 -0.000122 0.000592 7.01633 3.46796 15.56993 0.004019 -0.002665 -0.000679 0.89433 2.20804 14.53952 0.000202 -0.002832 0.002223 3.66485 24.55982 19.87131 -0.004238 -0.000122 0.000592 ----------------------------------------------------------------------------------- total drift: -0.061307 -0.010283 0.052953 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4495431605 eV energy without entropy= -1372.4495431605 energy(sigma->0) = -1372.44954316 d Force = 0.9269616E-04[ 0.484E-04, 0.137E-03] d Energy = 0.9284938E-04-0.153E-06 d Force =-0.6107443E+00[-0.610E+00,-0.611E+00] d Ewald =-0.6107452E+00 0.873E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.5588092E-03 (-0.2039333E-01) number of electron 1119.9999968 magnetization augmentation part 70.0704823 magnetization free energy = -0.135174820331E+04 energy without entropy= -0.135174820331E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4187121E-03 (-0.4800438E-03) number of electron 1119.9999968 magnetization augmentation part 70.0695343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9589 0.9589 free energy = -0.135174862202E+04 energy without entropy= -0.135174862202E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2448450E-04 (-0.1182144E-04) number of electron 1119.9999968 magnetization augmentation part 70.0700296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 1.0360 1.8308 free energy = -0.135174859754E+04 energy without entropy= -0.135174859754E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.4187154E-05 (-0.8448223E-05) number of electron 1119.9999968 magnetization augmentation part 70.0700296 magnetization free energy = -0.135174859335E+04 energy without entropy= -0.135174859335E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3416 2 -42.7038 3 -43.3416 4 -42.7439 5 -42.8629 6 -42.8422 7 -42.6814 8 -42.7038 9 -42.5643 10 -42.7439 11 -42.8629 12 -42.8957 13 -42.8422 14 -42.6814 15 -42.5643 16 -42.8957 17 -98.0460 18 -98.7333 19 -98.6996 20 -98.1340 21 -98.0460 22 -98.4942 23 -98.7585 24 -98.7333 25 -98.6996 26 -98.1340 27 -98.5968 28 -98.4942 29 -98.7585 30 -98.4682 31 -98.5968 32 -98.4682 33 -77.6533 34 -77.8602 35 -77.8718 36 -77.1931 37 -78.8298 38 -77.6533 39 -78.0656 40 -78.4311 41 -78.2454 42 -78.4351 43 -77.6681 44 -78.2400 45 -78.3436 46 -77.4569 47 -78.3312 48 -78.0080 49 -77.9616 50 -77.8602 51 -78.2352 52 -78.3304 53 -77.8718 54 -78.1459 55 -78.5164 56 -78.2740 57 -78.2874 58 -77.8075 59 -77.1931 60 -77.8097 61 -78.0775 62 -78.5299 63 -78.5719 64 -78.8358 65 -78.6406 66 -78.8093 67 -78.4347 68 -78.1621 69 -78.8298 70 -78.7277 71 -79.1657 72 -78.5473 73 -78.6734 74 -78.8707 75 -78.1803 76 -78.0656 77 -78.4311 78 -78.0644 79 -78.2453 80 -78.4351 81 -77.6681 82 -78.2318 83 -78.2400 84 -78.3436 85 -77.4569 86 -78.1102 87 -78.3312 88 -78.0080 89 -77.9616 90 -78.1038 91 -78.2352 92 -78.3304 93 -78.0769 94 -78.1459 95 -78.5164 96 -78.1737 97 -78.2740 98 -78.2874 99 -77.8075 100 -78.1021 101 -77.8097 102 -78.0775 103 -77.8123 104 -78.5299 105 -78.8235 106 -78.1475 107 -78.8779 108 -78.5719 109 -78.8358 110 -78.6406 111 -78.7233 112 -78.8093 113 -78.4347 114 -78.1621 115 -78.7974 116 -78.7277 117 -79.1657 118 -79.2009 119 -78.5473 120 -78.6734 121 -78.8707 122 -78.6605 123 -78.1803 124 -78.5716 125 -78.0644 126 -78.2318 127 -78.1102 128 -78.1038 129 -78.0769 130 -78.1737 131 -78.1021 132 -77.8123 133 -78.8235 134 -78.1475 135 -78.8779 136 -78.7233 137 -78.7974 138 -79.2009 139 -78.6605 140 -78.5716 141 -42.5923 142 -42.1265 143 -41.8554 144 -42.1889 145 -41.8467 146 -42.1088 147 -41.4679 148 -41.5793 149 -42.3580 150 -42.4295 151 -41.9392 152 -41.8637 153 -41.7724 154 -42.1981 155 -41.7928 156 -41.2734 157 -42.5923 158 -41.9958 159 -42.3835 160 -42.1265 161 -42.0258 162 -42.4132 163 -41.5674 164 -42.1262 165 -42.8472 166 -42.1119 167 -42.0827 168 -41.7896 169 -41.6494 170 -42.3053 171 -41.8554 172 -42.6150 173 -42.1889 174 -42.2489 175 -41.3619 176 -43.0287 177 -41.5851 178 -40.9063 179 -41.8467 180 -42.1088 181 -41.4679 182 -41.8089 183 -41.5793 184 -42.3580 185 -42.4295 186 -42.3072 187 -41.9392 188 -41.8637 189 -41.7724 190 -42.1710 191 -42.1981 192 -41.7928 193 -41.2734 194 -41.6752 195 -41.9958 196 -42.3835 197 -42.6828 198 -42.0258 199 -42.4132 200 -42.8075 201 -41.5674 202 -42.1262 203 -42.8472 204 -42.2089 205 -42.1119 206 -42.0827 207 -41.7896 208 -41.9276 209 -41.6494 210 -42.1915 211 -42.3053 212 -42.1775 213 -42.6150 214 -42.2489 215 -41.3619 216 -43.0287 217 -41.5851 218 -40.9063 219 -41.8089 220 -42.3072 221 -42.1710 222 -41.6752 223 -42.6828 224 -42.8075 225 -42.2089 226 -41.9276 227 -42.1915 228 -42.1775 229 -39.1578 230 -38.5418 231 -38.7494 232 -38.6766 233 -38.8282 234 -39.1578 235 -38.9878 236 -38.5418 237 -38.7641 238 -38.7494 239 -38.6766 240 -38.8282 241 -38.7874 242 -38.9878 243 -38.7641 244 -38.7874 245 -96.5104 246 -96.3299 247 -97.0208 248 -96.6701 249 -96.7230 250 -96.5104 251 -97.3761 252 -96.3299 253 -97.2541 254 -97.0208 255 -96.6701 256 -96.7230 257 -96.1760 258 -97.3761 259 -97.2541 260 -96.1760 E-fermi : -3.4395 XC(G=0): -4.1924 alpha+bet : -3.4415 Fermi energy: -3.4394762416 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8643 2.00000 2 -31.8643 2.00000 3 -31.7092 2.00000 4 -31.7092 2.00000 5 -31.5557 2.00000 6 -31.5557 2.00000 7 -31.5147 2.00000 8 -31.5147 2.00000 9 -31.4986 2.00000 10 -31.4986 2.00000 11 -31.4767 2.00000 12 -31.4767 2.00000 13 -31.3957 2.00000 14 -31.3957 2.00000 15 -31.2625 2.00000 16 -31.2625 2.00000 17 -27.1792 2.00000 18 -27.1792 2.00000 19 -27.1382 2.00000 20 -27.1382 2.00000 21 -27.0409 2.00000 22 -27.0409 2.00000 23 -26.9543 2.00000 24 -26.9543 2.00000 25 -26.8934 2.00000 26 -26.8934 2.00000 27 -26.8244 2.00000 28 -26.8244 2.00000 29 -26.4801 2.00000 30 -26.4801 2.00000 31 -26.3804 2.00000 32 -26.3804 2.00000 33 -23.8691 2.00000 34 -23.8691 2.00000 35 -23.7899 2.00000 36 -23.7898 2.00000 37 -23.6414 2.00000 38 -23.6414 2.00000 39 -23.5962 2.00000 40 -23.5956 2.00000 41 -23.5891 2.00000 42 -23.5881 2.00000 43 -23.4995 2.00000 44 -23.4993 2.00000 45 -23.4552 2.00000 46 -23.4549 2.00000 47 -23.4338 2.00000 48 -23.4327 2.00000 49 -23.4058 2.00000 50 -23.4040 2.00000 51 -23.3807 2.00000 52 -23.3806 2.00000 53 -23.3180 2.00000 54 -23.3172 2.00000 55 -23.3026 2.00000 56 -23.3020 2.00000 57 -23.2844 2.00000 58 -23.2838 2.00000 59 -23.2490 2.00000 60 -23.2485 2.00000 61 -23.2073 2.00000 62 -23.2073 2.00000 63 -23.1930 2.00000 64 -23.1925 2.00000 65 -23.1762 2.00000 66 -23.1760 2.00000 67 -23.1655 2.00000 68 -23.1645 2.00000 69 -23.0983 2.00000 70 -23.0979 2.00000 71 -22.9715 2.00000 72 -22.9715 2.00000 73 -22.9647 2.00000 74 -22.9640 2.00000 75 -22.9521 2.00000 76 -22.9514 2.00000 77 -22.9169 2.00000 78 -22.9165 2.00000 79 -22.9052 2.00000 80 -22.9048 2.00000 81 -22.8817 2.00000 82 -22.8817 2.00000 83 -22.8581 2.00000 84 -22.8576 2.00000 85 -22.8354 2.00000 86 -22.8354 2.00000 87 -22.7966 2.00000 88 -22.7963 2.00000 89 -22.7875 2.00000 90 -22.7875 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20.45248 -0.003388 0.004390 -0.000929 0.68260 14.93213 17.76743 0.005799 0.006171 0.001231 6.62467 21.12577 11.86191 -0.003481 -0.009453 -0.003207 1.08763 4.17917 13.62240 0.006137 0.007857 0.002881 6.53527 14.62754 20.92047 -0.000567 -0.004196 -0.005656 -0.13868 14.31140 16.54835 0.005002 0.000370 0.000179 1.61300 20.51826 16.64233 -0.000621 0.004697 -0.003746 6.04271 4.93268 8.80358 -0.013141 0.001021 0.004185 1.57729 18.15787 19.71505 -0.000584 0.005822 0.014874 4.28927 9.37701 17.51549 -0.004136 -0.008262 0.005945 0.84814 21.10311 17.90541 -0.004908 0.005782 0.004707 7.44905 4.58127 8.25941 0.021398 -0.005030 -0.007333 0.40134 18.01783 20.69734 -0.001068 -0.002760 0.002907 5.13817 10.33874 18.43679 0.005715 -0.004953 -0.004488 6.44764 23.43604 13.39250 0.005986 -0.002523 0.009213 0.05065 2.46203 11.26608 0.000822 0.002184 -0.002161 -0.48417 11.60167 15.36573 -0.002974 -0.002699 -0.006557 4.93895 23.63220 13.61586 -0.010057 -0.004314 0.009650 0.88163 1.75253 12.45003 0.003578 -0.003952 -0.003343 0.67601 12.61869 15.07581 -0.011690 -0.000456 -0.004436 -0.00199 21.23569 11.80476 0.000134 -0.001012 0.001267 7.75727 4.28694 13.83777 0.002755 -0.001766 -0.002162 -0.40347 13.84081 21.18795 -0.004809 0.004255 0.001906 6.65376 14.56769 16.74246 0.007025 0.013897 -0.001510 0.13434 21.06787 13.35495 0.001554 -0.000333 -0.000745 7.36319 4.20749 12.31434 0.001557 0.000033 0.000351 -0.07948 15.26377 20.62144 -0.005660 -0.011892 0.009067 6.28127 13.05703 16.99243 -0.003461 -0.018503 0.003550 1.05589 20.95279 8.96225 0.000769 -0.000266 0.001094 5.05157 17.60859 16.88266 0.008420 0.005018 -0.002467 1.54484 19.91940 7.87354 0.004326 0.001260 -0.000419 3.61255 18.12250 17.25793 0.001415 0.001301 0.000024 6.82775 1.52420 13.77458 0.002083 -0.006936 -0.003245 7.36000 0.04548 13.74339 -0.000258 -0.004383 0.001385 6.14895 6.60576 18.44627 0.000658 0.002143 0.002916 1.05776 8.69168 19.99682 -0.003281 -0.009012 -0.006688 6.05297 8.20480 18.53338 0.003027 0.002477 -0.000338 1.43052 7.08865 19.86843 0.003848 0.002038 -0.002490 1.73716 2.19918 17.76743 0.005799 0.006171 0.001231 0.91588 1.57844 16.54835 0.005002 0.000370 0.000179 3.23471 22.10997 17.51549 -0.004136 -0.008262 0.005945 4.08361 23.07170 18.43679 0.005715 -0.004953 -0.004488 -1.53873 24.33462 15.36573 -0.002974 -0.002699 -0.006557 -0.37855 25.35164 15.07581 -0.011690 -0.000456 -0.004436 7.70832 1.83473 16.74246 0.007025 0.013897 -0.001510 7.33583 0.32407 16.99243 -0.003461 -0.018503 0.003550 6.10613 4.87564 16.88266 0.008420 0.005018 -0.002467 4.66711 5.38955 17.25793 0.001415 0.001301 0.000024 8.83617 7.93470 9.20072 0.002291 0.001013 0.002686 4.73360 9.94202 10.31274 -0.003127 -0.001522 0.001030 5.81924 6.65294 14.11786 -0.005256 0.002073 0.004445 1.88419 19.02942 11.15954 0.001683 -0.000757 0.000372 5.86893 2.64760 18.81134 0.003878 0.001651 -0.003692 7.78161 20.66765 9.20072 0.002291 0.001013 0.002686 -0.77155 17.42507 16.68506 0.000378 -0.001544 -0.001939 3.67904 22.67497 10.31274 -0.003127 -0.001522 0.001030 2.80503 15.69794 15.35909 0.000394 0.000424 0.000028 4.76468 19.38589 14.11786 -0.005256 0.002073 0.004445 2.93874 6.29647 11.15954 0.001683 -0.000757 0.000372 4.81438 15.38055 18.81134 0.003878 0.001651 -0.003692 1.90940 12.65110 19.01307 -0.000141 0.001253 0.001796 0.28301 4.69211 16.68506 0.000378 -0.001544 -0.001939 3.85959 2.96499 15.35909 0.000394 0.000424 0.000028 0.85484 25.38406 19.01307 -0.000141 0.001253 0.001796 1.62689 9.72909 10.34511 -0.000641 -0.000981 -0.000682 7.71297 10.29810 11.25665 -0.003278 0.000506 0.001437 3.04810 6.03910 15.65466 -0.003404 -0.000477 0.000581 4.65750 19.67328 9.64100 0.000522 -0.002288 -0.003890 2.91146 3.59704 18.38935 -0.004235 0.000889 0.000712 0.57233 22.46205 10.34511 -0.000641 -0.000981 -0.000682 5.96193 16.20062 15.56982 0.003451 -0.002270 -0.000404 6.65841 23.03106 11.25665 -0.003278 0.000506 0.001437 -0.15986 14.94049 14.53964 -0.000480 -0.003147 0.001946 1.99354 18.77206 15.65466 -0.003404 -0.000477 0.000581 5.71206 6.94033 9.64100 0.000522 -0.002288 -0.003890 1.85690 16.32999 18.38935 -0.004235 0.000889 0.000712 4.71900 11.82653 19.87168 -0.004348 0.001253 0.001231 7.01649 3.46767 15.56982 0.003451 -0.002270 -0.000404 0.89469 2.20753 14.53964 -0.000480 -0.003147 0.001946 3.66445 24.55948 19.87168 -0.004348 0.001253 0.001231 ----------------------------------------------------------------------------------- total drift: -0.045524 -0.031332 0.051558 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4501997095 eV energy without entropy= -1372.4501997095 energy(sigma->0) = -1372.45019971 d Force = 0.5937231E-03[ 0.331E-03, 0.857E-03] d Energy = 0.6565490E-03-0.628E-04 d Force =-0.4012268E+01[-0.401E+01,-0.401E+01] d Ewald =-0.4012267E+01-0.110E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000657 1 .order -0.000594 -0.000857 -0.000331 (g-gl).g = 0.156E-02 g.g = 0.205E-02 gl.gl = 0.215E-02 g(Force) = 0.205E-02 g(Stress)= 0.000E+00 ortho = 0.320E-03 gamma = 0.72640 trial = 0.37491 opt step = 0.49598 (harmonic = 0.61082) maximal distance =0.00124663 next E = -1372.450255 (d E = -0.00071) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.1678153E-03 (-0.2165336E-02) number of electron 1119.9999968 magnetization augmentation part 70.0709834 magnetization free energy = -0.135174876535E+04 energy without entropy= -0.135174876535E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4597257E-04 (-0.5487472E-04) number of electron 1119.9999968 magnetization augmentation part 70.0705432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9752 0.9752 free energy = -0.135174881132E+04 energy without entropy= -0.135174881132E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2745757E-05 (-0.1081282E-05) number of electron 1119.9999968 magnetization augmentation part 70.0705432 magnetization free energy = -0.135174880858E+04 energy without entropy= -0.135174880858E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3407 2 -42.7039 3 -43.3407 4 -42.7440 5 -42.8625 6 -42.8426 7 -42.6817 8 -42.7039 9 -42.5644 10 -42.7440 11 -42.8625 12 -42.8958 13 -42.8426 14 -42.6817 15 -42.5644 16 -42.8958 17 -98.0460 18 -98.7335 19 -98.6995 20 -98.1343 21 -98.0460 22 -98.4949 23 -98.7583 24 -98.7335 25 -98.6995 26 -98.1343 27 -98.5972 28 -98.4949 29 -98.7583 30 -98.4683 31 -98.5972 32 -98.4683 33 -77.6527 34 -77.8632 35 -77.8689 36 -77.1929 37 -78.8308 38 -77.6527 39 -78.0662 40 -78.4307 41 -78.2447 42 -78.4339 43 -77.6679 44 -78.2416 45 -78.3418 46 -77.4566 47 -78.3303 48 -78.0082 49 -77.9610 50 -77.8632 51 -78.2338 52 -78.3302 53 -77.8689 54 -78.1478 55 -78.5170 56 -78.2749 57 -78.2885 58 -77.8075 59 -77.1929 60 -77.8100 61 -78.0780 62 -78.5303 63 -78.5722 64 -78.8358 65 -78.6404 66 -78.8093 67 -78.4339 68 -78.1630 69 -78.8308 70 -78.7283 71 -79.1656 72 -78.5481 73 -78.6741 74 -78.8705 75 -78.1798 76 -78.0662 77 -78.4307 78 -78.0640 79 -78.2447 80 -78.4339 81 -77.6679 82 -78.2319 83 -78.2416 84 -78.3418 85 -77.4566 86 -78.1094 87 -78.3303 88 -78.0082 89 -77.9610 90 -78.1040 91 -78.2338 92 -78.3301 93 -78.0776 94 -78.1478 95 -78.5170 96 -78.1721 97 -78.2749 98 -78.2885 99 -77.8075 100 -78.1034 101 -77.8100 102 -78.0780 103 -77.8126 104 -78.5303 105 -78.8237 106 -78.1482 107 -78.8782 108 -78.5722 109 -78.8358 110 -78.6404 111 -78.7236 112 -78.8093 113 -78.4339 114 -78.1630 115 -78.7966 116 -78.7283 117 -79.1656 118 -79.2007 119 -78.5481 120 -78.6741 121 -78.8705 122 -78.6602 123 -78.1798 124 -78.5709 125 -78.0640 126 -78.2319 127 -78.1094 128 -78.1040 129 -78.0776 130 -78.1721 131 -78.1034 132 -77.8126 133 -78.8237 134 -78.1482 135 -78.8782 136 -78.7236 137 -78.7966 138 -79.2007 139 -78.6602 140 -78.5709 141 -42.5928 142 -42.1276 143 -41.8563 144 -42.1902 145 -41.8470 146 -42.1099 147 -41.4684 148 -41.5799 149 -42.3575 150 -42.4292 151 -41.9385 152 -41.8627 153 -41.7704 154 -42.1997 155 -41.7921 156 -41.2755 157 -42.5928 158 -41.9964 159 -42.3838 160 -42.1276 161 -42.0262 162 -42.4122 163 -41.5679 164 -42.1277 165 -42.8477 166 -42.1118 167 -42.0834 168 -41.7892 169 -41.6494 170 -42.3052 171 -41.8563 172 -42.6144 173 -42.1902 174 -42.2487 175 -41.3623 176 -43.0280 177 -41.5850 178 -40.9077 179 -41.8470 180 -42.1099 181 -41.4684 182 -41.8086 183 -41.5799 184 -42.3575 185 -42.4292 186 -42.3072 187 -41.9385 188 -41.8627 189 -41.7704 190 -42.1710 191 -42.1997 192 -41.7921 193 -41.2755 194 -41.6753 195 -41.9964 196 -42.3838 197 -42.6824 198 -42.0262 199 -42.4122 200 -42.8067 201 -41.5679 202 -42.1277 203 -42.8477 204 -42.2094 205 -42.1118 206 -42.0834 207 -41.7892 208 -41.9275 209 -41.6494 210 -42.1915 211 -42.3052 212 -42.1774 213 -42.6144 214 -42.2487 215 -41.3623 216 -43.0280 217 -41.5850 218 -40.9077 219 -41.8086 220 -42.3072 221 -42.1710 222 -41.6753 223 -42.6824 224 -42.8067 225 -42.2094 226 -41.9275 227 -42.1915 228 -42.1774 229 -39.1578 230 -38.5423 231 -38.7500 232 -38.6765 233 -38.8285 234 -39.1578 235 -38.9879 236 -38.5423 237 -38.7645 238 -38.7500 239 -38.6765 240 -38.8285 241 -38.7874 242 -38.9879 243 -38.7645 244 -38.7874 245 -96.5104 246 -96.3300 247 -97.0212 248 -96.6701 249 -96.7233 250 -96.5104 251 -97.3766 252 -96.3300 253 -97.2544 254 -97.0212 255 -96.6701 256 -96.7233 257 -96.1762 258 -97.3766 259 -97.2544 260 -96.1762 E-fermi : -3.4400 XC(G=0): -4.1935 alpha+bet : -3.4415 Fermi energy: -3.4399865263 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8643 2.00000 2 -31.8643 2.00000 3 -31.7093 2.00000 4 -31.7093 2.00000 5 -31.5560 2.00000 6 -31.5560 2.00000 7 -31.5147 2.00000 8 -31.5147 2.00000 9 -31.4990 2.00000 10 -31.4990 2.00000 11 -31.4774 2.00000 12 -31.4774 2.00000 13 -31.3956 2.00000 14 -31.3956 2.00000 15 -31.2630 2.00000 16 -31.2630 2.00000 17 -27.1786 2.00000 18 -27.1786 2.00000 19 -27.1384 2.00000 20 -27.1384 2.00000 21 -27.0413 2.00000 22 -27.0413 2.00000 23 -26.9551 2.00000 24 -26.9551 2.00000 25 -26.8941 2.00000 26 -26.8941 2.00000 27 -26.8254 2.00000 28 -26.8254 2.00000 29 -26.4808 2.00000 30 -26.4808 2.00000 31 -26.3807 2.00000 32 -26.3807 2.00000 33 -23.8686 2.00000 34 -23.8686 2.00000 35 -23.7897 2.00000 36 -23.7896 2.00000 37 -23.6416 2.00000 38 -23.6416 2.00000 39 -23.5965 2.00000 40 -23.5959 2.00000 41 -23.5892 2.00000 42 -23.5882 2.00000 43 -23.4999 2.00000 44 -23.4997 2.00000 45 -23.4560 2.00000 46 -23.4558 2.00000 47 -23.4337 2.00000 48 -23.4326 2.00000 49 -23.4057 2.00000 50 -23.4039 2.00000 51 -23.3813 2.00000 52 -23.3812 2.00000 53 -23.3180 2.00000 54 -23.3171 2.00000 55 -23.3025 2.00000 56 -23.3020 2.00000 57 -23.2846 2.00000 58 -23.2840 2.00000 59 -23.2489 2.00000 60 -23.2483 2.00000 61 -23.2071 2.00000 62 -23.2071 2.00000 63 -23.1928 2.00000 64 -23.1923 2.00000 65 -23.1762 2.00000 66 -23.1760 2.00000 67 -23.1664 2.00000 68 -23.1653 2.00000 69 -23.0986 2.00000 70 -23.0982 2.00000 71 -22.9710 2.00000 72 -22.9710 2.00000 73 -22.9642 2.00000 74 -22.9635 2.00000 75 -22.9520 2.00000 76 -22.9513 2.00000 77 -22.9170 2.00000 78 -22.9166 2.00000 79 -22.9058 2.00000 80 -22.9054 2.00000 81 -22.8816 2.00000 82 -22.8816 2.00000 83 -22.8585 2.00000 84 -22.8580 2.00000 85 -22.8350 2.00000 86 -22.8350 2.00000 87 -22.7969 2.00000 88 -22.7966 2.00000 89 -22.7873 2.00000 90 -22.7873 2.00000 91 -22.7457 2.00000 92 -22.7453 2.00000 93 -22.7342 2.00000 94 -22.7340 2.00000 95 -22.7292 2.00000 96 -22.7290 2.00000 97 -22.7096 2.00000 98 -22.7096 2.00000 99 -22.6956 2.00000 100 -22.6949 2.00000 101 -22.6841 2.00000 102 -22.6840 2.00000 103 -22.6401 2.00000 104 -22.6400 2.00000 105 -22.6281 2.00000 106 -22.6267 2.00000 107 -22.6121 2.00000 108 -22.6118 2.00000 109 -22.5892 2.00000 110 -22.5892 2.00000 111 -22.5325 2.00000 112 -22.5325 2.00000 113 -22.4041 2.00000 114 -22.4039 2.00000 115 -22.3038 2.00000 116 -22.3038 2.00000 117 -22.2189 2.00000 118 -22.2189 2.00000 119 -22.1833 2.00000 120 -22.1832 2.00000 121 -22.1595 2.00000 122 -22.1594 2.00000 123 -22.1042 2.00000 124 -22.1042 2.00000 125 -17.0024 2.00000 126 -17.0024 2.00000 127 -16.8514 2.00000 128 -16.8514 2.00000 129 -16.6747 2.00000 130 -16.6746 2.00000 131 -16.3813 2.00000 132 -16.3813 2.00000 133 -16.2573 2.00000 134 -16.2572 2.00000 135 -16.1747 2.00000 136 -16.1746 2.00000 137 -15.9314 2.00000 138 -15.9313 2.00000 139 -15.8000 2.00000 140 -15.8000 2.00000 141 -15.4256 2.00000 142 -15.4255 2.00000 143 -15.3009 2.00000 144 -15.3009 2.00000 145 -15.2715 2.00000 146 -15.2714 2.00000 147 -15.2421 2.00000 148 -15.2419 2.00000 149 -15.2091 2.00000 150 -15.2090 2.00000 151 -15.1829 2.00000 152 -15.1829 2.00000 153 -15.1438 2.00000 154 -15.1438 2.00000 155 -15.0926 2.00000 156 -15.0926 2.00000 157 -15.0535 2.00000 158 -15.0534 2.00000 159 -15.0419 2.00000 160 -15.0419 2.00000 161 -15.0374 2.00000 162 -15.0373 2.00000 163 -15.0232 2.00000 164 -15.0231 2.00000 165 -15.0106 2.00000 166 -15.0106 2.00000 167 -15.0009 2.00000 168 -15.0007 2.00000 169 -14.9972 2.00000 170 -14.9971 2.00000 171 -14.9802 2.00000 172 -14.9801 2.00000 173 -14.9621 2.00000 174 -14.9621 2.00000 175 -14.9315 2.00000 176 -14.9315 2.00000 177 -14.9259 2.00000 178 -14.9258 2.00000 179 -14.9084 2.00000 180 -14.9084 2.00000 181 -14.8828 2.00000 182 -14.8828 2.00000 183 -14.7964 2.00000 184 -14.7964 2.00000 185 -14.7648 2.00000 186 -14.7647 2.00000 187 -14.6763 2.00000 188 -14.6763 2.00000 189 -13.1553 2.00000 190 -13.1524 2.00000 191 -13.1202 2.00000 192 -13.1178 2.00000 193 -12.8787 2.00000 194 -12.8712 2.00000 195 -12.8229 2.00000 196 -12.8142 2.00000 197 -12.7310 2.00000 198 -12.7080 2.00000 199 -12.5207 2.00000 200 -12.5199 2.00000 201 -12.4192 2.00000 202 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12.31434 0.000736 -0.000975 -0.000726 -0.07954 15.26369 20.62149 -0.005995 -0.011600 0.009802 6.28141 13.05700 16.99231 -0.003859 -0.018229 0.002895 1.05601 20.95280 8.96231 0.000842 -0.000091 0.001082 5.05166 17.60862 16.88247 0.008343 0.005669 -0.001463 1.54501 19.91945 7.87361 0.004618 0.001170 -0.000663 3.61265 18.12253 17.25770 0.002027 0.001566 0.000581 6.82783 1.52420 13.77466 0.002019 -0.009581 -0.004639 7.35999 0.04536 13.74340 -0.000707 -0.003696 0.000972 6.14893 6.60598 18.44638 0.000609 0.001626 0.002395 1.05780 8.69184 19.99658 -0.003148 -0.012058 -0.007954 6.05303 8.20503 18.53355 0.003649 0.001127 0.000153 1.43062 7.08870 19.86839 0.004996 0.000174 -0.000407 1.73730 2.19922 17.76759 0.004945 0.005113 0.001264 0.91609 1.57836 16.54851 0.004867 0.000189 0.000233 3.23455 22.10981 17.51565 -0.003284 -0.007795 0.005967 4.08325 23.07155 18.43710 0.006115 -0.003787 -0.004599 -1.53906 24.33422 15.36545 -0.000292 -0.002246 -0.007251 -0.37922 25.35171 15.07552 -0.011914 -0.001335 -0.004454 7.70855 1.83480 16.74241 0.006441 0.014198 -0.002804 7.33597 0.32405 16.99231 -0.003859 -0.018229 0.002895 6.10621 4.87567 16.88247 0.008343 0.005669 -0.001463 4.66721 5.38957 17.25770 0.002027 0.001566 0.000581 8.83618 7.93474 9.20077 0.002378 0.001125 0.002507 4.73353 9.94197 10.31284 -0.003165 -0.001918 0.001336 5.81919 6.65295 14.11795 -0.005193 0.001878 0.004101 1.88420 19.02937 11.15959 0.001869 -0.000619 0.000206 5.86903 2.64776 18.81119 0.003889 0.001443 -0.003382 7.78162 20.66769 9.20077 0.002378 0.001125 0.002507 -0.77157 17.42515 16.68508 0.000350 -0.001556 -0.001766 3.67897 22.67492 10.31284 -0.003165 -0.001918 0.001336 2.80503 15.69792 15.35912 0.000372 0.000262 -0.000019 4.76463 19.38590 14.11795 -0.005193 0.001878 0.004101 2.93876 6.29642 11.15959 0.001869 -0.000619 0.000206 4.81447 15.38071 18.81119 0.003889 0.001443 -0.003382 1.90937 12.65105 19.01297 -0.000077 0.001123 0.001812 0.28299 4.69220 16.68508 0.000350 -0.001556 -0.001766 3.85959 2.96496 15.35912 0.000372 0.000262 -0.000019 0.85481 25.38400 19.01297 -0.000077 0.001123 0.001812 1.62683 9.72912 10.34520 -0.000980 -0.000518 -0.000121 7.71292 10.29803 11.25670 -0.003354 0.000013 0.001799 3.04789 6.03905 15.65455 -0.003431 -0.000355 0.000595 4.65753 19.67323 9.64099 0.000629 -0.002772 -0.004125 2.91151 3.59705 18.38942 -0.003797 0.001179 0.000951 0.57227 22.46207 10.34520 -0.000980 -0.000518 -0.000121 5.96199 16.20053 15.56979 0.003353 -0.002831 -0.000373 6.65836 23.03098 11.25670 -0.003354 0.000013 0.001799 -0.15975 14.94033 14.53967 -0.000103 -0.004411 0.002348 1.99333 18.77200 15.65455 -0.003431 -0.000355 0.000595 5.71209 6.94028 9.64099 0.000629 -0.002772 -0.004125 1.85695 16.33001 18.38942 -0.003797 0.001179 0.000951 4.71887 11.82642 19.87180 -0.005120 0.000934 0.001790 7.01654 3.46757 15.56979 0.003353 -0.002831 -0.000373 0.89481 2.20737 14.53967 -0.000103 -0.004411 0.002348 3.66431 24.55937 19.87180 -0.005120 0.000934 0.001790 ----------------------------------------------------------------------------------- total drift: -0.065141 -0.018315 0.042018 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4503187551 eV energy without entropy= -1372.4503187551 energy(sigma->0) = -1372.45031876 d Force = 0.1031179E-03[ 0.994E-04, 0.107E-03] d Energy = 0.1190456E-03-0.159E-04 d Force =-0.1295063E+01[-0.129E+01,-0.130E+01] d Ewald =-0.1295062E+01-0.826E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.1268144E-03 (-0.8472766E-02) number of electron 1119.9999967 magnetization augmentation part 70.0722685 magnetization free energy = -0.135174893814E+04 energy without entropy= -0.135174893814E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1699855E-03 (-0.1985920E-03) number of electron 1119.9999967 magnetization augmentation part 70.0715736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9755 0.9755 free energy = -0.135174910812E+04 energy without entropy= -0.135174910812E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1002733E-04 (-0.4997069E-05) number of electron 1119.9999967 magnetization augmentation part 70.0718652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 1.0366 1.8311 free energy = -0.135174909810E+04 energy without entropy= -0.135174909810E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.2165412E-05 (-0.3220585E-05) number of electron 1119.9999967 magnetization augmentation part 70.0718652 magnetization free energy = -0.135174909593E+04 energy without entropy= -0.135174909593E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3384 2 -42.7041 3 -43.3384 4 -42.7444 5 -42.8614 6 -42.8436 7 -42.6825 8 -42.7041 9 -42.5647 10 -42.7444 11 -42.8614 12 -42.8962 13 -42.8436 14 -42.6825 15 -42.5647 16 -42.8962 17 -98.0451 18 -98.7341 19 -98.6978 20 -98.1333 21 -98.0451 22 -98.4951 23 -98.7589 24 -98.7341 25 -98.6978 26 -98.1333 27 -98.5972 28 -98.4951 29 -98.7589 30 -98.4675 31 -98.5972 32 -98.4675 33 -77.6488 34 -77.8659 35 -77.8663 36 -77.1945 37 -78.8318 38 -77.6488 39 -78.0679 40 -78.4296 41 -78.2460 42 -78.4347 43 -77.6661 44 -78.2407 45 -78.3382 46 -77.4584 47 -78.3305 48 -78.0076 49 -77.9604 50 -77.8659 51 -78.2346 52 -78.3308 53 -77.8663 54 -78.1468 55 -78.5156 56 -78.2760 57 -78.2871 58 -77.8067 59 -77.1945 60 -77.8113 61 -78.0805 62 -78.5306 63 -78.5725 64 -78.8361 65 -78.6416 66 -78.8101 67 -78.4330 68 -78.1627 69 -78.8318 70 -78.7292 71 -79.1654 72 -78.5482 73 -78.6749 74 -78.8706 75 -78.1797 76 -78.0679 77 -78.4296 78 -78.0643 79 -78.2460 80 -78.4347 81 -77.6661 82 -78.2316 83 -78.2407 84 -78.3382 85 -77.4584 86 -78.1104 87 -78.3305 88 -78.0076 89 -77.9604 90 -78.1040 91 -78.2346 92 -78.3308 93 -78.0772 94 -78.1468 95 -78.5156 96 -78.1713 97 -78.2760 98 -78.2871 99 -77.8067 100 -78.1042 101 -77.8113 102 -78.0805 103 -77.8121 104 -78.5306 105 -78.8240 106 -78.1483 107 -78.8786 108 -78.5725 109 -78.8361 110 -78.6416 111 -78.7238 112 -78.8101 113 -78.4330 114 -78.1627 115 -78.7973 116 -78.7292 117 -79.1654 118 -79.2006 119 -78.5482 120 -78.6749 121 -78.8706 122 -78.6602 123 -78.1797 124 -78.5721 125 -78.0643 126 -78.2316 127 -78.1104 128 -78.1040 129 -78.0772 130 -78.1713 131 -78.1042 132 -77.8121 133 -78.8240 134 -78.1483 135 -78.8786 136 -78.7238 137 -78.7973 138 -79.2006 139 -78.6602 140 -78.5721 141 -42.5935 142 -42.1307 143 -41.8579 144 -42.1928 145 -41.8475 146 -42.1117 147 -41.4696 148 -41.5807 149 -42.3564 150 -42.4292 151 -41.9379 152 -41.8609 153 -41.7674 154 -42.2023 155 -41.7903 156 -41.2788 157 -42.5935 158 -41.9981 159 -42.3845 160 -42.1307 161 -42.0268 162 -42.4106 163 -41.5688 164 -42.1304 165 -42.8482 166 -42.1117 167 -42.0849 168 -41.7888 169 -41.6493 170 -42.3047 171 -41.8579 172 -42.6132 173 -42.1928 174 -42.2482 175 -41.3638 176 -43.0273 177 -41.5845 178 -40.9098 179 -41.8475 180 -42.1117 181 -41.4696 182 -41.8078 183 -41.5807 184 -42.3564 185 -42.4292 186 -42.3081 187 -41.9379 188 -41.8609 189 -41.7674 190 -42.1709 191 -42.2023 192 -41.7903 193 -41.2788 194 -41.6752 195 -41.9981 196 -42.3845 197 -42.6810 198 -42.0268 199 -42.4106 200 -42.8060 201 -41.5688 202 -42.1304 203 -42.8482 204 -42.2101 205 -42.1117 206 -42.0849 207 -41.7888 208 -41.9274 209 -41.6493 210 -42.1913 211 -42.3047 212 -42.1778 213 -42.6132 214 -42.2482 215 -41.3638 216 -43.0273 217 -41.5845 218 -40.9098 219 -41.8078 220 -42.3081 221 -42.1709 222 -41.6752 223 -42.6810 224 -42.8060 225 -42.2101 226 -41.9274 227 -42.1913 228 -42.1778 229 -39.1578 230 -38.5433 231 -38.7515 232 -38.6763 233 -38.8292 234 -39.1578 235 -38.9880 236 -38.5433 237 -38.7654 238 -38.7515 239 -38.6763 240 -38.8292 241 -38.7874 242 -38.9880 243 -38.7654 244 -38.7874 245 -96.5105 246 -96.3304 247 -97.0222 248 -96.6702 249 -96.7241 250 -96.5105 251 -97.3772 252 -96.3304 253 -97.2555 254 -97.0222 255 -96.6702 256 -96.7241 257 -96.1761 258 -97.3772 259 -97.2555 260 -96.1761 E-fermi : -3.4406 XC(G=0): -4.1949 alpha+bet : -3.4415 Fermi energy: -3.4405804242 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8642 2.00000 2 -31.8642 2.00000 3 -31.7095 2.00000 4 -31.7095 2.00000 5 -31.5567 2.00000 6 -31.5567 2.00000 7 -31.5147 2.00000 8 -31.5147 2.00000 9 -31.4999 2.00000 10 -31.4999 2.00000 11 -31.4788 2.00000 12 -31.4788 2.00000 13 -31.3954 2.00000 14 -31.3954 2.00000 15 -31.2641 2.00000 16 -31.2641 2.00000 17 -27.1778 2.00000 18 -27.1778 2.00000 19 -27.1388 2.00000 20 -27.1388 2.00000 21 -27.0415 2.00000 22 -27.0415 2.00000 23 -26.9564 2.00000 24 -26.9563 2.00000 25 -26.8951 2.00000 26 -26.8951 2.00000 27 -26.8269 2.00000 28 -26.8269 2.00000 29 -26.4817 2.00000 30 -26.4816 2.00000 31 -26.3808 2.00000 32 -26.3808 2.00000 33 -23.8678 2.00000 34 -23.8677 2.00000 35 -23.7893 2.00000 36 -23.7892 2.00000 37 -23.6419 2.00000 38 -23.6419 2.00000 39 -23.5972 2.00000 40 -23.5966 2.00000 41 -23.5893 2.00000 42 -23.5884 2.00000 43 -23.5005 2.00000 44 -23.5003 2.00000 45 -23.4573 2.00000 46 -23.4571 2.00000 47 -23.4341 2.00000 48 -23.4330 2.00000 49 -23.4057 2.00000 50 -23.4039 2.00000 51 -23.3822 2.00000 52 -23.3820 2.00000 53 -23.3184 2.00000 54 -23.3176 2.00000 55 -23.3025 2.00000 56 -23.3020 2.00000 57 -23.2850 2.00000 58 -23.2845 2.00000 59 -23.2494 2.00000 60 -23.2488 2.00000 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16.99207 -0.004767 -0.017319 0.001899 6.10639 4.87573 16.88209 0.007876 0.006814 0.000922 4.66740 5.38962 17.25724 0.003423 0.001928 0.002300 8.83619 7.93482 9.20086 0.002611 0.001060 0.002406 4.73337 9.94186 10.31306 -0.003268 -0.002033 0.001005 5.81908 6.65296 14.11813 -0.004792 0.001936 0.003858 1.88422 19.02926 11.15970 0.002069 -0.000520 -0.000778 5.86921 2.64807 18.81088 0.003854 0.001110 -0.004354 7.78163 20.66777 9.20086 0.002611 0.001060 0.002406 -0.77163 17.42531 16.68510 -0.000085 -0.001836 -0.001362 3.67881 22.67481 10.31306 -0.003268 -0.002033 0.001005 2.80504 15.69787 15.35917 0.000428 0.000264 -0.000172 4.76452 19.38592 14.11813 -0.004792 0.001936 0.003858 2.93878 6.29631 11.15970 0.002069 -0.000520 -0.000778 4.81465 15.38102 18.81088 0.003854 0.001110 -0.004354 1.90931 12.65094 19.01277 0.000351 0.001388 0.002249 0.28293 4.69236 16.68510 -0.000085 -0.001836 -0.001362 3.85960 2.96491 15.35917 0.000428 0.000264 -0.000172 0.85475 25.38389 19.01277 0.000351 0.001388 0.002249 1.62671 9.72917 10.34538 -0.000804 -0.000457 -0.000332 7.71280 10.29787 11.25681 -0.003567 0.000846 0.001733 3.04747 6.03895 15.65432 -0.001539 0.000999 0.001733 4.65758 19.67313 9.64097 0.000334 -0.002114 -0.003766 2.91160 3.59708 18.38955 -0.003237 0.002098 0.000485 0.57215 22.46212 10.34538 -0.000804 -0.000457 -0.000332 5.96209 16.20034 15.56972 0.002426 -0.001955 -0.000613 6.65824 23.03083 11.25681 -0.003567 0.000846 0.001733 -0.15952 14.94000 14.53974 -0.000915 -0.004056 0.001965 1.99291 18.77190 15.65432 -0.001539 0.000999 0.001733 5.71214 6.94017 9.64097 0.000334 -0.002114 -0.003766 1.85704 16.33003 18.38955 -0.003237 0.002098 0.000485 4.71861 11.82620 19.87205 -0.004599 0.001707 0.001897 7.01665 3.46738 15.56972 0.002426 -0.001955 -0.000613 0.89504 2.20705 14.53974 -0.000915 -0.004056 0.001965 3.66405 24.55915 19.87205 -0.004599 0.001707 0.001897 ----------------------------------------------------------------------------------- total drift: -0.047601 -0.022890 0.043335 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4504132027 eV energy without entropy= -1372.4504132027 energy(sigma->0) = -1372.45041320 d Force = 0.7939000E-04[-0.400E-04, 0.199E-03] d Energy = 0.9444766E-04-0.151E-04 d Force =-0.2589196E+01[-0.259E+01,-0.259E+01] d Ewald =-0.2589197E+01 0.177E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3546551E-03 (-0.1229569E-01) number of electron 1119.9999967 magnetization augmentation part 70.0732861 magnetization free energy = -0.135174945275E+04 energy without entropy= -0.135174945275E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.2623931E-03 (-0.2980679E-03) number of electron 1119.9999967 magnetization augmentation part 70.0726911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9297 0.9297 free energy = -0.135174971514E+04 energy without entropy= -0.135174971514E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1296977E-04 (-0.6237040E-05) number of electron 1119.9999967 magnetization augmentation part 70.0729553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 1.0826 1.5580 free energy = -0.135174970217E+04 energy without entropy= -0.135174970217E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1725450E-05 (-0.4540152E-05) number of electron 1119.9999967 magnetization augmentation part 70.0729553 magnetization free energy = -0.135174970045E+04 energy without entropy= -0.135174970045E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3388 2 -42.7034 3 -43.3388 4 -42.7444 5 -42.8617 6 -42.8450 7 -42.6824 8 -42.7034 9 -42.5642 10 -42.7444 11 -42.8617 12 -42.8970 13 -42.8450 14 -42.6824 15 -42.5642 16 -42.8970 17 -98.0449 18 -98.7344 19 -98.6970 20 -98.1332 21 -98.0449 22 -98.4956 23 -98.7592 24 -98.7344 25 -98.6970 26 -98.1332 27 -98.5976 28 -98.4956 29 -98.7592 30 -98.4672 31 -98.5976 32 -98.4672 33 -77.6499 34 -77.8677 35 -77.8669 36 -77.1909 37 -78.8331 38 -77.6499 39 -78.0682 40 -78.4308 41 -78.2451 42 -78.4340 43 -77.6674 44 -78.2421 45 -78.3377 46 -77.4586 47 -78.3316 48 -78.0065 49 -77.9594 50 -77.8677 51 -78.2351 52 -78.3305 53 -77.8669 54 -78.1481 55 -78.5168 56 -78.2756 57 -78.2864 58 -77.8064 59 -77.1909 60 -77.8111 61 -78.0795 62 -78.5309 63 -78.5722 64 -78.8359 65 -78.6424 66 -78.8103 67 -78.4315 68 -78.1643 69 -78.8331 70 -78.7302 71 -79.1656 72 -78.5482 73 -78.6752 74 -78.8712 75 -78.1794 76 -78.0682 77 -78.4308 78 -78.0633 79 -78.2451 80 -78.4340 81 -77.6674 82 -78.2324 83 -78.2421 84 -78.3377 85 -77.4586 86 -78.1111 87 -78.3316 88 -78.0065 89 -77.9594 90 -78.1047 91 -78.2351 92 -78.3305 93 -78.0766 94 -78.1481 95 -78.5168 96 -78.1709 97 -78.2756 98 -78.2864 99 -77.8064 100 -78.1033 101 -77.8111 102 -78.0795 103 -77.8125 104 -78.5309 105 -78.8241 106 -78.1487 107 -78.8797 108 -78.5722 109 -78.8359 110 -78.6424 111 -78.7230 112 -78.8103 113 -78.4315 114 -78.1643 115 -78.7975 116 -78.7302 117 -79.1656 118 -79.2004 119 -78.5482 120 -78.6752 121 -78.8712 122 -78.6590 123 -78.1794 124 -78.5725 125 -78.0633 126 -78.2324 127 -78.1111 128 -78.1047 129 -78.0766 130 -78.1709 131 -78.1033 132 -77.8125 133 -78.8241 134 -78.1487 135 -78.8797 136 -78.7230 137 -78.7974 138 -79.2004 139 -78.6590 140 -78.5725 141 -42.5959 142 -42.1313 143 -41.8589 144 -42.1916 145 -41.8464 146 -42.1114 147 -41.4705 148 -41.5813 149 -42.3577 150 -42.4304 151 -41.9398 152 -41.8594 153 -41.7723 154 -42.2018 155 -41.7875 156 -41.2792 157 -42.5959 158 -41.9995 159 -42.3846 160 -42.1313 161 -42.0275 162 -42.4116 163 -41.5690 164 -42.1309 165 -42.8475 166 -42.1121 167 -42.0853 168 -41.7896 169 -41.6494 170 -42.3037 171 -41.8589 172 -42.6152 173 -42.1916 174 -42.2469 175 -41.3651 176 -43.0310 177 -41.5855 178 -40.9109 179 -41.8464 180 -42.1114 181 -41.4705 182 -41.8056 183 -41.5813 184 -42.3577 185 -42.4304 186 -42.3075 187 -41.9398 188 -41.8594 189 -41.7723 190 -42.1727 191 -42.2018 192 -41.7875 193 -41.2792 194 -41.6760 195 -41.9995 196 -42.3846 197 -42.6820 198 -42.0275 199 -42.4116 200 -42.8051 201 -41.5690 202 -42.1309 203 -42.8475 204 -42.2090 205 -42.1121 206 -42.0853 207 -41.7896 208 -41.9257 209 -41.6494 210 -42.1914 211 -42.3037 212 -42.1789 213 -42.6152 214 -42.2469 215 -41.3651 216 -43.0310 217 -41.5855 218 -40.9109 219 -41.8056 220 -42.3075 221 -42.1727 222 -41.6760 223 -42.6820 224 -42.8051 225 -42.2090 226 -41.9257 227 -42.1914 228 -42.1789 229 -39.1574 230 -38.5434 231 -38.7521 232 -38.6760 233 -38.8296 234 -39.1574 235 -38.9881 236 -38.5434 237 -38.7656 238 -38.7521 239 -38.6760 240 -38.8296 241 -38.7870 242 -38.9881 243 -38.7656 244 -38.7870 245 -96.5102 246 -96.3302 247 -97.0223 248 -96.6699 249 -96.7243 250 -96.5102 251 -97.3776 252 -96.3302 253 -97.2556 254 -97.0223 255 -96.6699 256 -96.7243 257 -96.1759 258 -97.3776 259 -97.2556 260 -96.1759 E-fermi : -3.4411 XC(G=0): -4.1946 alpha+bet : -3.4415 Fermi energy: -3.4410608921 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8639 2.00000 2 -31.8639 2.00000 3 -31.7095 2.00000 4 -31.7095 2.00000 5 -31.5570 2.00000 6 -31.5570 2.00000 7 -31.5144 2.00000 8 -31.5144 2.00000 9 -31.5001 2.00000 10 -31.5001 2.00000 11 -31.4794 2.00000 12 -31.4794 2.00000 13 -31.3951 2.00000 14 -31.3951 2.00000 15 -31.2641 2.00000 16 -31.2641 2.00000 17 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2.00000 164 -15.0244 2.00000 165 -15.0117 2.00000 166 -15.0117 2.00000 167 -15.0024 2.00000 168 -15.0022 2.00000 169 -14.9984 2.00000 170 -14.9983 2.00000 171 -14.9814 2.00000 172 -14.9813 2.00000 173 -14.9638 2.00000 174 -14.9638 2.00000 175 -14.9313 2.00000 176 -14.9312 2.00000 177 -14.9256 2.00000 178 -14.9255 2.00000 179 -14.9081 2.00000 180 -14.9081 2.00000 181 -14.8824 2.00000 182 -14.8824 2.00000 183 -14.7975 2.00000 184 -14.7975 2.00000 185 -14.7659 2.00000 186 -14.7658 2.00000 187 -14.6772 2.00000 188 -14.6772 2.00000 189 -13.1548 2.00000 190 -13.1520 2.00000 191 -13.1205 2.00000 192 -13.1182 2.00000 193 -12.8786 2.00000 194 -12.8712 2.00000 195 -12.8226 2.00000 196 -12.8138 2.00000 197 -12.7313 2.00000 198 -12.7082 2.00000 199 -12.5201 2.00000 200 -12.5193 2.00000 201 -12.4178 2.00000 202 -12.4177 2.00000 203 -12.3443 2.00000 204 -12.3365 2.00000 205 -11.8006 2.00000 206 -11.8004 2.00000 207 -11.7570 2.00000 208 -11.7562 2.00000 209 -11.5620 2.00000 210 -11.5570 2.00000 211 -11.4745 2.00000 212 -11.4705 2.00000 213 -11.4097 2.00000 214 -11.4087 2.00000 215 -11.3634 2.00000 216 -11.3608 2.00000 217 -11.3529 2.00000 218 -11.3496 2.00000 219 -11.3151 2.00000 220 -11.3064 2.00000 221 -11.2935 2.00000 222 -11.2833 2.00000 223 -11.2398 2.00000 224 -11.2222 2.00000 225 -11.1799 2.00000 226 -11.1643 2.00000 227 -11.1622 2.00000 228 -11.1596 2.00000 229 -11.0821 2.00000 230 -11.0780 2.00000 231 -11.0433 2.00000 232 -11.0300 2.00000 233 -10.9995 2.00000 234 -10.9942 2.00000 235 -10.9660 2.00000 236 -10.9655 2.00000 237 -10.9468 2.00000 238 -10.9372 2.00000 239 -10.9214 2.00000 240 -10.9092 2.00000 241 -10.8517 2.00000 242 -10.8505 2.00000 243 -10.8324 2.00000 244 -10.8210 2.00000 245 -10.8039 2.00000 246 -10.8035 2.00000 247 -10.7885 2.00000 248 -10.7659 2.00000 249 -10.7569 2.00000 250 -10.7433 2.00000 251 -10.7255 2.00000 252 -10.7234 2.00000 253 -10.6577 2.00000 254 -10.6316 2.00000 255 -10.5550 2.00000 256 -10.5157 2.00000 257 -10.4668 2.00000 258 -10.4563 2.00000 259 -10.4248 2.00000 260 -10.3638 2.00000 261 -10.3528 2.00000 262 -10.3494 2.00000 263 -10.3257 2.00000 264 -10.2965 2.00000 265 -10.2788 2.00000 266 -10.2762 2.00000 267 -10.2726 2.00000 268 -10.2257 2.00000 269 -10.1241 2.00000 270 -10.1241 2.00000 271 -10.0664 2.00000 272 -10.0633 2.00000 273 -10.0163 2.00000 274 -10.0152 2.00000 275 -9.9803 2.00000 276 -9.9722 2.00000 277 -9.9407 2.00000 278 -9.9407 2.00000 279 -9.8854 2.00000 280 -9.8817 2.00000 281 -9.8609 2.00000 282 -9.8604 2.00000 283 -9.8420 2.00000 284 -9.8397 2.00000 285 -9.7651 2.00000 286 -9.7650 2.00000 287 -9.7202 2.00000 288 -9.7154 2.00000 289 -9.6108 2.00000 290 -9.6091 2.00000 291 -9.5081 2.00000 292 -9.5056 2.00000 293 -9.2028 2.00000 294 -9.2017 2.00000 295 -9.0399 2.00000 296 -9.0326 2.00000 297 -8.8970 2.00000 298 -8.8822 2.00000 299 -8.8810 2.00000 300 -8.8541 2.00000 301 -8.8220 2.00000 302 -8.7789 2.00000 303 -8.7041 2.00000 304 -8.7039 2.00000 305 -8.6567 2.00000 306 -8.6394 2.00000 307 -8.6033 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0.509E+01 0.220E+03 0.260E-02 0.208E+00 0.677E-01 0.848E-04 0.157E-03 0.758E-04 0.646E+02 0.274E+02 0.557E+02 -.651E+02 -.276E+02 -.558E+02 0.508E+00 0.111E+00 0.891E-01 -.241E-03 -.285E-03 -.657E-03 0.515E+02 0.107E+03 -.132E+04 -.518E+02 -.108E+03 0.132E+04 0.315E+00 0.402E+00 -.340E+00 -.338E-04 -.748E-03 0.721E-03 ----------------------------------------------------------------------------------------------- 0.191E+03 -.885E+02 -.784E+02 0.152E-11 0.399E-11 0.796E-11 -.191E+03 0.885E+02 0.784E+02 0.173E-02 -.450E-02 0.100E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.30139 15.12989 10.30367 0.002355 -0.001692 0.002011 -0.39679 6.26499 12.68746 0.000125 -0.005250 -0.000473 2.35594 2.39693 10.30367 0.002355 -0.001692 0.002011 1.53069 10.11882 15.98480 -0.000621 0.000618 0.002072 5.82492 15.37983 9.77800 -0.000118 -0.008387 0.001804 8.53121 7.55768 18.86111 0.008589 -0.005435 -0.004931 3.73146 12.77735 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6.03884 15.65407 -0.000352 0.000139 0.001920 4.65764 19.67299 9.64091 0.000167 -0.001253 -0.003328 2.91168 3.59713 18.38971 -0.002167 0.002513 -0.000206 0.57201 22.46218 10.34559 -0.000843 -0.000898 -0.000679 5.96223 16.20010 15.56964 0.001782 -0.001092 -0.000935 6.65808 23.03065 11.25695 -0.003683 0.000575 0.001525 -0.15925 14.93959 14.53984 -0.001059 -0.004047 0.002822 1.99240 18.77179 15.65407 -0.000352 0.000139 0.001920 5.71220 6.94004 9.64091 0.000167 -0.001253 -0.003328 1.85712 16.33009 18.38971 -0.002167 0.002513 -0.000206 4.71826 11.82596 19.87235 -0.004107 0.001530 0.002497 7.01679 3.46714 15.56964 0.001782 -0.001092 -0.000935 0.89531 2.20663 14.53984 -0.001059 -0.004047 0.002822 3.66370 24.55891 19.87235 -0.004107 0.001530 0.002497 ----------------------------------------------------------------------------------- total drift: -0.049306 -0.022014 0.049854 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4508345791 eV energy without entropy= -1372.4508345791 energy(sigma->0) = -1372.45083458 d Force = 0.3697162E-03[ 0.287E-03, 0.452E-03] d Energy = 0.4213763E-03-0.517E-04 d Force =-0.3714085E+01[-0.371E+01,-0.372E+01] d Ewald =-0.3714084E+01-0.275E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000421 1 .order -0.000370 -0.000452 -0.000287 (g-gl).g = 0.304E-02 g.g = 0.261E-02 gl.gl = 0.205E-02 g(Force) = 0.261E-02 g(Stress)= 0.000E+00 ortho =-0.165E-03 gamma = 1.48198 trial = 0.19084 opt step = 0.27938 (harmonic = 0.52262) maximal distance =0.00097029 next E = -1372.450906 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1723827E-03 (-0.2656063E-02) number of electron 1119.9999967 magnetization augmentation part 70.0736830 magnetization free energy = -0.135174987456E+04 energy without entropy= -0.135174987456E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.5644270E-04 (-0.6524246E-04) number of electron 1119.9999967 magnetization augmentation part 70.0733974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9487 0.9487 free energy = -0.135174993100E+04 energy without entropy= -0.135174993100E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.3117239E-05 (-0.1129757E-05) number of electron 1119.9999967 magnetization augmentation part 70.0733974 magnetization free energy = -0.135174992788E+04 energy without entropy= -0.135174992788E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3391 2 -42.7030 3 -43.3391 4 -42.7444 5 -42.8619 6 -42.8457 7 -42.6824 8 -42.7030 9 -42.5640 10 -42.7444 11 -42.8619 12 -42.8974 13 -42.8457 14 -42.6824 15 -42.5640 16 -42.8974 17 -98.0450 18 -98.7345 19 -98.6969 20 -98.1335 21 -98.0450 22 -98.4959 23 -98.7593 24 -98.7345 25 -98.6969 26 -98.1335 27 -98.5978 28 -98.4959 29 -98.7593 30 -98.4671 31 -98.5978 32 -98.4671 33 -77.6512 34 -77.8695 35 -77.8663 36 -77.1886 37 -78.8341 38 -77.6512 39 -78.0682 40 -78.4317 41 -78.2437 42 -78.4328 43 -77.6686 44 -78.2440 45 -78.3378 46 -77.4579 47 -78.3316 48 -78.0061 49 -77.9590 50 -77.8695 51 -78.2343 52 -78.3300 53 -77.8663 54 -78.1504 55 -78.5182 56 -78.2755 57 -78.2870 58 -77.8065 59 -77.1886 60 -77.8106 61 -78.0785 62 -78.5313 63 -78.5722 64 -78.8360 65 -78.6424 66 -78.8101 67 -78.4302 68 -78.1656 69 -78.8341 70 -78.7306 71 -79.1657 72 -78.5486 73 -78.6753 74 -78.8717 75 -78.1789 76 -78.0682 77 -78.4317 78 -78.0623 79 -78.2437 80 -78.4328 81 -77.6686 82 -78.2330 83 -78.2440 84 -78.3378 85 -77.4579 86 -78.1105 87 -78.3316 88 -78.0061 89 -77.9590 90 -78.1054 91 -78.2343 92 -78.3300 93 -78.0767 94 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0.000068 0.001671 -0.15913 14.93939 14.53989 -0.000916 -0.004578 0.003195 1.99216 18.77174 15.65396 -0.000864 0.000117 0.001795 5.71222 6.93997 9.64088 0.000115 -0.001727 -0.003698 1.85715 16.33011 18.38978 -0.001668 0.002889 -0.000136 4.71810 11.82585 19.87248 -0.004377 0.001121 0.003173 7.01686 3.46703 15.56960 0.001922 -0.001499 -0.000965 0.89543 2.20644 14.53989 -0.000916 -0.004578 0.003195 3.66354 24.55880 19.87248 -0.004377 0.001121 0.003173 ----------------------------------------------------------------------------------- total drift: -0.063441 -0.007476 0.042742 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4509767242 eV energy without entropy= -1372.4509767242 energy(sigma->0) = -1372.45097672 d Force = 0.1305634E-03[ 0.128E-03, 0.133E-03] d Energy = 0.1421451E-03-0.116E-04 d Force =-0.1722374E+01[-0.172E+01,-0.172E+01] d Ewald =-0.1722374E+01 0.596E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1474097E-03 (-0.1047060E-01) number of electron 1119.9999967 magnetization augmentation part 70.0748124 magnetization free energy = -0.135175007841E+04 energy without entropy= -0.135175007841E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2134020E-03 (-0.2445079E-03) number of electron 1119.9999967 magnetization augmentation part 70.0743079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9509 0.9509 free energy = -0.135175029181E+04 energy without entropy= -0.135175029181E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1012335E-04 (-0.5432082E-05) number of electron 1119.9999967 magnetization augmentation part 70.0745388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 1.0881 1.5822 free energy = -0.135175028169E+04 energy without entropy= -0.135175028169E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1873384E-05 (-0.3334589E-05) number of electron 1119.9999967 magnetization augmentation part 70.0745388 magnetization free energy = -0.135175027981E+04 energy without entropy= -0.135175027981E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3401 2 -42.7020 3 -43.3401 4 -42.7442 5 -42.8626 6 -42.8472 7 -42.6822 8 -42.7020 9 -42.5634 10 -42.7442 11 -42.8626 12 -42.8983 13 -42.8472 14 -42.6822 15 -42.5634 16 -42.8983 17 -98.0449 18 -98.7347 19 -98.6960 20 -98.1332 21 -98.0449 22 -98.4960 23 -98.7599 24 -98.7347 25 -98.6960 26 -98.1332 27 -98.5979 28 -98.4960 29 -98.7599 30 -98.4664 31 -98.5979 32 -98.4664 33 -77.6519 34 -77.8706 35 -77.8680 36 -77.1858 37 -78.8352 38 -77.6519 39 -78.0684 40 -78.4329 41 -78.2434 42 -78.4330 43 -77.6697 44 -78.2442 45 -78.3376 46 -77.4587 47 -78.3330 48 -78.0050 49 -77.9583 50 -77.8706 51 -78.2354 52 -78.3301 53 -77.8680 54 -78.1504 55 -78.5189 56 -78.2748 57 -78.2855 58 -77.8061 59 -77.1858 60 -77.8103 61 -78.0779 62 -78.5315 63 -78.5716 64 -78.8356 65 -78.6435 66 -78.8104 67 -78.4290 68 -78.1670 69 -78.8352 70 -78.7315 71 -79.1662 72 -78.5480 73 -78.6753 74 -78.8724 75 -78.1787 76 -78.0684 77 -78.4329 78 -78.0614 79 -78.2434 80 -78.4330 81 -77.6697 82 -78.2335 83 -78.2442 84 -78.3376 85 -77.4587 86 -78.1117 87 -78.3330 88 -78.0050 89 -77.9583 90 -78.1059 91 -78.2354 92 -78.3301 93 -78.0757 94 -78.1504 95 -78.5189 96 -78.1702 97 -78.2748 98 -78.2855 99 -77.8061 100 -78.1020 101 -77.8103 102 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2.00000 332 -8.0460 2.00000 333 -7.9707 2.00000 334 -7.9599 2.00000 335 -7.4702 2.00000 336 -7.4662 2.00000 337 -7.4461 2.00000 338 -7.4451 2.00000 339 -7.4227 2.00000 340 -7.4108 2.00000 341 -7.3781 2.00000 342 -7.3736 2.00000 343 -7.2415 2.00000 344 -7.2403 2.00000 345 -7.2364 2.00000 346 -7.2129 2.00000 347 -7.1954 2.00000 348 -7.1898 2.00000 349 -7.1697 2.00000 350 -7.1635 2.00000 351 -7.1562 2.00000 352 -7.1466 2.00000 353 -7.1121 2.00000 354 -7.1109 2.00000 355 -7.1037 2.00000 356 -7.1028 2.00000 357 -7.0789 2.00000 358 -7.0689 2.00000 359 -7.0467 2.00000 360 -7.0400 2.00000 361 -7.0003 2.00000 362 -6.9955 2.00000 363 -6.9736 2.00000 364 -6.9614 2.00000 365 -6.9002 2.00000 366 -6.8949 2.00000 367 -6.8564 2.00000 368 -6.8556 2.00000 369 -6.8410 2.00000 370 -6.8382 2.00000 371 -6.7990 2.00000 372 -6.7854 2.00000 373 -6.7782 2.00000 374 -6.7670 2.00000 375 -6.7200 2.00000 376 -6.7139 2.00000 377 -6.6931 2.00000 378 -6.6826 2.00000 379 -6.6780 2.00000 380 -6.6665 2.00000 381 -6.6605 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-.786E+02 0.298E-12 0.207E-11 0.296E-11 -.191E+03 0.882E+02 0.785E+02 0.369E-02 -.590E-02 0.936E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.30196 15.12993 10.30335 -0.002342 0.001494 0.002953 -0.39655 6.26477 12.68760 -0.000753 -0.004613 -0.000527 2.35652 2.39697 10.30335 -0.002342 0.001494 0.002953 1.53025 10.11907 15.98432 -0.000467 0.000902 0.004919 5.82512 15.37974 9.77803 0.000730 -0.002601 -0.003501 8.53165 7.55783 18.86168 0.003932 -0.008148 -0.008005 3.73175 12.77744 12.82358 -0.002911 0.000703 0.001704 -1.45110 18.99773 12.68760 -0.000753 -0.004613 -0.000527 8.14476 13.94125 18.88087 -0.000702 0.006716 0.005033 0.47570 22.85203 15.98432 -0.000467 0.000902 0.004919 6.87968 2.64679 9.77803 0.000730 -0.002601 -0.003501 6.24503 10.18986 15.97709 -0.006863 0.002367 -0.003274 7.47709 20.29079 18.86168 0.003932 -0.008148 -0.008005 4.78631 0.04449 12.82358 -0.002911 0.000703 0.001704 9.19931 1.20830 18.88087 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9.64083 -0.000067 -0.001207 -0.003272 1.85723 16.33016 18.38993 -0.000682 0.003463 -0.000546 4.71777 11.82562 19.87276 -0.003996 0.001841 0.003407 7.01699 3.46681 15.56952 0.001626 -0.000903 -0.000948 0.89567 2.20605 14.53998 -0.001674 -0.004146 0.003922 3.66321 24.55858 19.87276 -0.003996 0.001841 0.003407 ----------------------------------------------------------------------------------- total drift: -0.051213 -0.035400 0.048246 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4511574730 eV energy without entropy= -1372.4511574730 energy(sigma->0) = -1372.45115747 d Force = 0.1611063E-03[ 0.664E-04, 0.256E-03] d Energy = 0.1807489E-03-0.196E-04 d Force =-0.3443435E+01[-0.344E+01,-0.344E+01] d Ewald =-0.3443435E+01 0.243E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6313490E-04 (-0.1304060E-02) number of electron 1119.9999967 magnetization augmentation part 70.0750722 magnetization free energy = -0.135175034482E+04 energy without entropy= -0.135175034482E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2770775E-04 (-0.3219485E-04) number of electron 1119.9999967 magnetization augmentation part 70.0748680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 0.9565 free energy = -0.135175037253E+04 energy without entropy= -0.135175037253E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1439024E-05 (-0.4433637E-06) number of electron 1119.9999967 magnetization augmentation part 70.0748680 magnetization free energy = -0.135175037109E+04 energy without entropy= -0.135175037109E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3404 2 -42.7016 3 -43.3404 4 -42.7441 5 -42.8628 6 -42.8477 7 -42.6822 8 -42.7016 9 -42.5632 10 -42.7441 11 -42.8628 12 -42.8985 13 -42.8477 14 -42.6822 15 -42.5632 16 -42.8985 17 -98.0450 18 -98.7348 19 -98.6959 20 -98.1335 21 -98.0450 22 -98.4962 23 -98.7599 24 -98.7348 25 -98.6959 26 -98.1335 27 -98.5981 28 -98.4962 29 -98.7599 30 -98.4663 31 -98.5981 32 -98.4663 33 -77.6530 34 -77.8720 35 -77.8676 36 -77.1841 37 -78.8360 38 -77.6530 39 -78.0684 40 -78.4336 41 -78.2423 42 -78.4321 43 -77.6706 44 -78.2457 45 -78.3377 46 -77.4583 47 -78.3330 48 -78.0047 49 -77.9581 50 -77.8720 51 -78.2347 52 -78.3297 53 -77.8676 54 -78.1521 55 -78.5201 56 -78.2747 57 -78.2860 58 -77.8062 59 -77.1841 60 -77.8099 61 -78.0772 62 -78.5319 63 -78.5715 64 -78.8356 65 -78.6435 66 -78.8102 67 -78.4281 68 -78.1681 69 -78.8360 70 -78.7318 71 -79.1663 72 -78.5482 73 -78.6754 74 -78.8728 75 -78.1783 76 -78.0684 77 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233 -38.8301 234 -39.1564 235 -38.9879 236 -38.5429 237 -38.7657 238 -38.7526 239 -38.6751 240 -38.8301 241 -38.7861 242 -38.9879 243 -38.7657 244 -38.7861 245 -96.5094 246 -96.3296 247 -97.0223 248 -96.6691 249 -96.7247 250 -96.5094 251 -97.3781 252 -96.3296 253 -97.2555 254 -97.0223 255 -96.6691 256 -96.7247 257 -96.1756 258 -97.3781 259 -97.2555 260 -96.1756 E-fermi : -3.4404 XC(G=0): -4.1921 alpha+bet : -3.4415 Fermi energy: -3.4404174400 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8629 2.00000 2 -31.8629 2.00000 3 -31.7094 2.00000 4 -31.7094 2.00000 5 -31.5575 2.00000 6 -31.5575 2.00000 7 -31.5135 2.00000 8 -31.5135 2.00000 9 -31.5001 2.00000 10 -31.5001 2.00000 11 -31.4799 2.00000 12 -31.4799 2.00000 13 -31.3943 2.00000 14 -31.3943 2.00000 15 -31.2636 2.00000 16 -31.2636 2.00000 17 -27.1768 2.00000 18 -27.1768 2.00000 19 -27.1395 2.00000 20 -27.1395 2.00000 21 -27.0422 2.00000 22 -27.0422 2.00000 23 -26.9587 2.00000 24 -26.9587 2.00000 25 -26.8963 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2577006 Edisp (eV): -20.70082 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1008.82051 1008.82051 1008.82051 Ewald 312090.39832315455.98894************ 1069.93370 1907.75348 850.75157 Hartree331094.54031333268.72207************ 773.40603 1426.30570 602.67563 E(xc) -5019.44958 -5013.10932 -5018.99211 1.83192 2.32295 1.24334 Local ************************633005.23309 -1747.26731 -3234.73498 -1438.14220 n-local -1368.49657 -1361.31991 -1378.53354 -0.25669 8.97268 -0.91543 augment 326.01050 314.10093 324.92606 -5.67202 -5.28034 -0.24554 Kinetic 20577.67298 20332.91188 20533.38455 -85.60356 -106.79957 -16.64462 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -23.12997 -23.27903 -20.92826 0.59182 1.16336 0.56128 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-0.000479 0.57176 22.46227 10.34595 -0.000519 -0.001282 -0.000508 5.96248 16.19968 15.56949 0.001670 -0.001001 -0.000978 6.65779 23.03036 11.25720 -0.003772 0.000127 0.002468 -0.15880 14.93887 14.54002 -0.001116 -0.005137 0.003990 1.99153 18.77160 15.65364 0.000435 0.000613 0.001894 5.71230 6.93980 9.64081 0.000008 -0.001308 -0.003134 1.85725 16.33018 18.38998 -0.000405 0.003515 -0.000479 4.71766 11.82555 19.87286 -0.004517 0.001534 0.004140 7.01703 3.46673 15.56949 0.001670 -0.001001 -0.000978 0.89576 2.20592 14.54002 -0.001116 -0.005137 0.003990 3.66310 24.55850 19.87286 -0.004517 0.001534 0.004140 ----------------------------------------------------------------------------------- total drift: -0.059361 -0.021031 0.039981 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4511885853 eV energy without entropy= -1372.4511885853 energy(sigma->0) = -1372.45118859 d Force = 0.2369565E-04[ 0.241E-04, 0.233E-04] d Energy = 0.3111225E-04-0.742E-05 d Force =-0.1206036E+01[-0.121E+01,-0.121E+01] d Ewald =-0.1206036E+01-0.153E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.3637424E-03 (-0.8439751E-02) number of electron 1119.9999966 magnetization augmentation part 70.0739409 magnetization free energy = -0.135175073627E+04 energy without entropy= -0.135175073627E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1786774E-03 (-0.2085684E-03) number of electron 1119.9999966 magnetization augmentation part 70.0743194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 1.0186 free energy = -0.135175091495E+04 energy without entropy= -0.135175091495E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1385280E-04 (-0.5019531E-05) number of electron 1119.9999966 magnetization augmentation part 70.0740503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 1.0647 1.8773 free energy = -0.135175090110E+04 energy without entropy= -0.135175090110E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.2509070E-05 (-0.3001011E-05) number of electron 1119.9999966 magnetization augmentation part 70.0740503 magnetization free energy = -0.135175089859E+04 energy without entropy= -0.135175089859E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 1.1045 0.9406 (the norm of the test charge is 1.0000) 1 -43.3420 2 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0.134E-02 ----------------------------------------------------------------------------------------------- 0.192E+03 -.880E+02 -.786E+02 0.118E-11 -.225E-11 0.773E-11 -.192E+03 0.880E+02 0.787E+02 -.708E-02 0.442E-02 -.769E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.30233 15.12998 10.30316 -0.004262 0.003561 0.005279 -0.39638 6.26456 12.68769 -0.001352 -0.003789 -0.000112 2.35689 2.39703 10.30316 -0.004262 0.003561 0.005279 1.52993 10.11927 15.98403 -0.001250 0.000667 0.006384 5.82527 15.37966 9.77800 0.001263 0.002549 -0.004958 8.53200 7.55784 18.86198 -0.000624 -0.006746 -0.010080 3.73192 12.77752 12.82367 -0.002246 0.001885 -0.000014 -1.45094 18.99752 12.68769 -0.001352 -0.003789 -0.000112 8.14491 13.94117 18.88117 -0.002871 0.006969 0.000829 0.47538 22.85223 15.98403 -0.001250 0.000667 0.006384 6.87983 2.64671 9.77800 0.001263 0.002549 -0.004958 6.24480 10.18973 15.97735 -0.008649 0.001171 -0.002131 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18.15471 -0.004804 -0.003805 0.005627 2.71869 25.23470 16.14787 -0.000213 -0.002880 0.002729 4.30019 14.33245 9.04712 0.010254 0.010250 0.009101 4.19971 12.68484 10.83733 0.001596 0.003290 -0.006158 2.15043 13.47940 9.74631 -0.004299 0.003140 0.008604 3.70347 12.00364 8.56411 0.003059 -0.013025 0.002754 6.71852 13.58536 10.22610 0.001343 -0.004059 0.002769 5.35474 1.59950 9.04712 0.010254 0.010250 0.009101 4.73876 9.23368 14.94005 -0.001525 -0.003841 0.007859 2.72457 16.33773 10.91656 0.003492 -0.004909 -0.008134 0.02080 8.92947 15.23666 -0.000000 -0.001470 -0.010430 7.64466 16.23329 10.27373 -0.006770 -0.006768 0.007838 0.28054 4.07215 20.85189 0.003297 0.000580 0.008915 7.29744 8.39768 15.73752 -0.001967 -0.007401 -0.006110 0.29633 16.66476 9.51297 0.018029 -0.005944 -0.003837 7.44432 3.97205 20.65768 0.003665 -0.001326 0.003064 -0.50914 7.30332 16.96554 -0.003171 -0.003851 0.009472 -1.56925 17.85274 8.47593 -0.004050 0.008164 0.003536 8.73955 5.60502 19.34301 -0.003030 0.011123 -0.002085 3.14515 25.41779 10.83733 0.001596 0.003290 -0.006158 4.38274 10.78027 13.09599 0.004333 0.005769 -0.006825 3.27635 14.82626 12.72710 0.005164 0.008783 -0.008025 3.20499 0.74644 9.74631 -0.004299 0.003140 0.008604 2.47536 9.68322 14.18091 -0.005397 -0.000372 0.003493 5.05553 16.00428 11.52694 -0.007570 0.004333 0.007371 8.70859 6.74568 14.66971 -0.005706 0.008629 0.005224 -0.90380 18.38433 10.74800 -0.003044 0.001858 -0.007069 8.83526 3.26226 18.79788 -0.000117 -0.015207 -0.003989 2.64892 24.73660 8.56411 0.003059 -0.013025 0.002754 4.01395 8.40490 12.77586 -0.000454 -0.004504 0.001266 3.56255 17.22275 13.00584 0.009057 -0.002925 -0.000871 1.77339 12.18576 12.43031 0.002563 -0.000744 0.004587 7.61773 7.38993 11.96583 -0.000065 -0.007024 0.002272 0.17627 17.85665 13.37264 -0.002622 0.006276 -0.003112 7.90596 1.06728 20.49983 -0.002111 -0.003193 -0.000253 2.46946 8.63060 17.13616 -0.006180 0.000471 0.000910 5.51563 16.89969 8.46179 0.003848 0.006077 -0.003485 2.14744 5.94512 20.39840 -0.002582 0.005557 0.014276 7.77308 0.85241 10.22610 0.001343 -0.004059 0.002769 6.86688 11.00958 14.09446 -0.001104 -0.004973 -0.001311 -0.24373 14.57804 11.46446 -0.002917 -0.002896 -0.003049 0.88655 7.85062 12.55580 0.001672 -0.000926 -0.001144 6.89554 17.41835 12.95157 0.000924 -0.002718 -0.000343 1.07258 1.54670 20.42781 0.003867 -0.004884 -0.001067 1.99108 7.29604 8.62222 0.002600 -0.000454 0.001997 3.68421 21.96664 14.94005 -0.001525 -0.003841 0.007859 3.77913 3.60478 10.91656 0.003492 -0.004909 -0.008134 2.95623 11.38065 16.68020 -0.004736 -0.001540 -0.002565 -1.03376 21.66243 15.23666 -0.000000 -0.001470 -0.010430 8.69922 3.50034 10.27373 -0.006770 -0.006768 0.007838 -0.77402 16.80511 20.85189 0.003297 0.000580 0.008915 7.85446 11.02270 16.92855 -0.004736 0.002673 -0.004637 6.24288 21.13063 15.73752 -0.001967 -0.007401 -0.006110 1.35089 3.93181 9.51297 0.018029 -0.005944 -0.003837 6.38976 16.70500 20.65768 0.003665 -0.001326 0.003064 0.49610 10.56595 17.75078 0.003055 0.009062 0.000980 -1.56370 20.03627 16.96554 -0.003171 -0.003851 0.009472 -0.51469 5.11978 8.47593 -0.004050 0.008164 0.003536 7.68500 18.33797 19.34301 -0.003030 0.011123 -0.002085 8.19035 9.57704 18.87851 -0.001892 -0.005938 0.007813 3.32818 23.51323 13.09599 0.004333 0.005769 -0.006825 4.33091 2.09331 12.72710 0.005164 0.008783 -0.008025 3.24411 12.89208 14.80789 -0.002262 -0.001440 0.003654 1.42080 22.41617 14.18091 -0.005397 -0.000372 0.003493 6.11009 3.27132 11.52694 -0.007570 0.004333 0.007371 5.20160 12.05222 16.03630 0.012084 0.004599 -0.001962 7.65403 19.47864 14.66971 -0.005706 0.008629 0.005224 0.15076 5.65138 10.74800 -0.003044 0.001858 -0.007069 7.78070 15.99521 18.79788 -0.000117 -0.015207 -0.003989 -0.99867 11.94844 19.05322 0.003085 -0.001851 -0.004398 2.95939 21.13785 12.77586 -0.000454 -0.004504 0.001266 4.61711 4.48979 13.00584 0.009057 -0.002925 -0.000871 3.67634 13.66494 17.04497 0.001063 0.004253 -0.002382 0.71883 24.91871 12.43031 0.002563 -0.000744 0.004587 5.72589 13.42146 13.27049 0.003590 -0.002787 -0.003554 5.48228 20.15019 18.88571 0.006504 -0.001778 0.001161 -0.17104 20.63439 19.45957 -0.009246 0.004263 -0.015955 6.56317 20.12288 11.96583 -0.000065 -0.007024 0.002272 1.23083 5.12369 13.37264 -0.002622 0.006276 -0.003112 6.85140 13.80023 20.49983 -0.002111 -0.003193 -0.000253 0.07708 14.16838 17.50583 0.002479 0.004688 -0.000142 1.41490 21.36356 17.13616 -0.006180 0.000471 0.000910 6.57019 4.16674 8.46179 0.003848 0.006077 -0.003485 1.09288 18.67808 20.39840 -0.002582 0.005557 0.014276 5.21911 9.61742 17.74239 -0.002053 -0.012598 0.004570 5.81232 23.74254 14.09446 -0.001104 -0.004973 -0.001311 0.81083 1.84509 11.46446 -0.002917 -0.002896 -0.003049 0.43165 11.67003 15.02063 -0.003726 -0.000381 -0.005845 -0.16801 20.58358 12.55580 0.001672 -0.000926 -0.001144 7.95010 4.68539 12.95157 0.000924 -0.002718 -0.000343 0.01802 14.27966 20.42781 0.003867 -0.004884 -0.001067 6.78951 13.81858 17.37073 -0.001389 0.000050 0.002961 0.93652 20.02899 8.62222 0.002600 -0.000454 0.001997 4.52398 18.01275 17.61175 -0.000308 0.001306 -0.005432 1.90167 24.11361 16.68020 -0.004736 -0.001540 -0.002565 6.79990 23.75565 16.92855 -0.004736 0.002673 -0.004637 -0.55846 23.29890 17.75078 0.003055 0.009062 0.000980 7.13579 22.31000 18.87851 -0.001892 -0.005938 0.007813 4.29867 0.15912 14.80789 -0.002262 -0.001440 0.003654 4.14704 24.78517 16.03630 0.012084 0.004599 -0.001962 -2.05323 24.68140 19.05322 0.003085 -0.001851 -0.004398 4.73090 0.93199 17.04497 0.001063 0.004253 -0.002382 6.78045 0.68851 13.27049 0.003590 -0.002787 -0.003554 6.53684 7.41723 18.88571 0.006504 -0.001778 0.001161 0.88351 7.90144 19.45957 -0.009246 0.004263 -0.015955 1.13164 1.43542 17.50583 0.002479 0.004688 -0.000142 4.16455 22.35037 17.74239 -0.002053 -0.012598 0.004570 -0.62291 24.40299 15.02063 -0.003726 -0.000381 -0.005845 7.84407 1.08562 17.37073 -0.001389 0.000050 0.002961 5.57854 5.27980 17.61175 -0.000308 0.001306 -0.005432 7.55303 13.33832 10.66379 0.007999 0.002853 0.000288 6.00443 13.00894 10.59669 -0.000937 -0.000020 0.002794 1.64741 11.60819 11.63858 -0.000550 -0.000303 0.002761 1.31483 11.72412 13.16278 0.003138 0.001143 -0.004885 6.96379 7.11119 11.26060 0.002581 0.006109 0.002730 0.79340 18.22462 14.06421 -0.002438 -0.005958 -0.000758 7.16778 0.37994 20.45201 -0.003834 -0.001486 -0.003495 7.67914 8.39185 11.86163 -0.000471 -0.004000 -0.001791 0.03316 16.91092 13.62258 0.003654 -0.000136 0.002259 7.58922 1.89477 20.91964 -0.001431 0.002267 -0.003097 2.66569 7.78608 16.64043 -0.000656 -0.004878 -0.006508 4.98873 17.66628 8.80317 -0.003285 0.000673 -0.000259 2.63305 5.42627 19.71651 0.007596 -0.007518 -0.002030 1.89999 8.36910 17.90398 -0.002157 0.006733 -0.000865 6.39613 17.31468 8.25800 0.005900 -0.004520 -0.000570 1.45695 5.28563 20.69890 0.000788 0.001005 -0.005632 8.60759 0.60536 10.66379 0.007999 0.002853 0.000288 7.49965 10.70062 13.39356 0.010188 -0.000352 0.003188 -1.00317 15.19591 11.26598 0.003255 0.005995 -0.003863 7.05899 0.27598 10.59669 -0.000937 -0.000020 0.002794 5.99122 10.89767 13.61748 -0.011283 -0.000061 0.008089 -0.17233 14.48562 12.44944 0.006184 -0.003772 0.002213 1.05253 8.50083 11.80456 0.000151 0.001570 0.003353 6.70356 17.01838 13.83725 0.003696 -0.000204 0.001707 0.65071 1.10615 21.18862 -0.000622 0.007355 -0.002982 1.18935 8.33478 13.35486 0.002773 0.001504 0.001646 6.30970 16.94036 12.31414 0.001243 -0.000452 -0.003086 0.97414 2.52956 20.62243 -0.004166 -0.008884 0.008716 2.11176 8.22002 8.96299 -0.000102 0.001282 0.000915 2.60142 7.18706 7.87428 0.002455 0.001392 0.002050 0.59285 24.34115 11.63858 -0.000550 -0.000303 0.002761 5.77407 14.25661 13.77520 0.003073 -0.000978 0.002448 0.26028 24.45708 13.16278 0.003138 0.001143 -0.004885 6.30516 12.77714 13.74339 -0.001577 0.000503 0.000085 5.09420 19.34112 18.44751 0.000980 0.003460 -0.000918 0.00361 21.42587 19.99391 0.003580 0.002370 0.005562 4.99914 20.94022 18.53524 -0.000722 0.001345 -0.002653 0.37733 19.82193 19.86827 0.004636 -0.001898 0.003830 5.90923 19.84415 11.26060 0.002581 0.006109 0.002730 1.84796 5.49167 14.06421 -0.002438 -0.005958 -0.000758 6.11322 13.11289 20.45201 -0.003834 -0.001486 -0.003495 0.68417 14.93265 17.76915 -0.002586 -0.002802 0.001040 6.62458 21.12480 11.86163 -0.000471 -0.004000 -0.001791 1.08772 4.17796 13.62258 0.003654 -0.000136 0.002259 6.53466 14.62772 20.91964 -0.001431 0.002267 -0.003097 -0.13619 14.31050 16.55014 0.002685 -0.001481 0.003240 1.61113 20.51904 16.64043 -0.000656 -0.004878 -0.006508 6.04329 4.93333 8.80317 -0.003285 0.000673 -0.000259 1.57849 18.15923 19.71651 0.007596 -0.007518 -0.002030 4.28732 9.37496 17.51741 -0.014573 -0.006232 0.002051 0.84543 21.10206 17.90398 -0.002157 0.006733 -0.000865 7.45069 4.58172 8.25800 0.005900 -0.004520 -0.000570 0.40239 18.01859 20.69890 0.000788 0.001005 -0.005632 5.13454 10.33720 18.43994 0.005108 0.006801 -0.003492 6.44509 23.43358 13.39356 0.010188 -0.000352 0.003188 0.05139 2.46296 11.26598 0.003255 0.005995 -0.003863 -0.48764 11.59725 15.36229 -0.006617 -0.000373 -0.004045 4.93666 23.63062 13.61748 -0.011283 -0.000061 0.008089 0.88223 1.75267 12.44944 0.006184 -0.003772 0.002213 0.66812 12.61928 15.07243 -0.012111 -0.001152 -0.004213 -0.00202 21.23378 11.80456 0.000151 0.001570 0.003353 7.75812 4.28543 13.83725 0.003696 -0.000204 0.001707 -0.40385 13.83911 21.18862 -0.000622 0.007355 -0.002982 6.65637 14.56893 16.74169 -0.000162 -0.002677 -0.002783 0.13480 21.06773 13.35486 0.002773 0.001504 0.001646 7.36426 4.20741 12.31414 0.001243 -0.000452 -0.003086 -0.08042 15.26252 20.62243 -0.004166 -0.008884 0.008716 6.28258 13.05617 16.99117 -0.000829 0.001328 0.000361 1.05720 20.95298 8.96299 -0.000102 0.001282 0.000915 5.05285 17.60923 16.88065 0.009213 0.006209 -0.001651 1.54686 19.92001 7.87428 0.002455 0.001392 0.002050 3.61370 18.12288 17.25551 -0.003390 0.003680 -0.000496 6.82862 1.52366 13.77520 0.003073 -0.000978 0.002448 7.35971 0.04419 13.74339 -0.001577 0.000503 0.000085 6.14875 6.60816 18.44751 0.000980 0.003460 -0.000918 1.05817 8.69292 19.99391 0.003580 0.002370 0.005562 6.05370 8.20727 18.53524 -0.000722 0.001345 -0.002653 1.43189 7.08897 19.86827 0.004636 -0.001898 0.003830 1.73872 2.19969 17.76915 -0.002586 -0.002802 0.001040 0.91837 1.57754 16.55014 0.002685 -0.001481 0.003240 3.23276 22.10792 17.51741 -0.014573 -0.006232 0.002051 4.07998 23.07015 18.43994 0.005108 0.006801 -0.003492 -1.54220 24.33021 15.36229 -0.006617 -0.000373 -0.004045 -0.38643 25.35223 15.07243 -0.012111 -0.001152 -0.004213 7.71093 1.83598 16.74169 -0.000162 -0.002677 -0.002783 7.33714 0.32322 16.99117 -0.000829 0.001328 0.000361 6.10741 4.87628 16.88065 0.009213 0.006209 -0.001651 4.66826 5.38993 17.25551 -0.003390 0.003680 -0.000496 8.83637 7.93517 9.20131 0.002992 0.000665 0.002050 4.73261 9.94134 10.31396 -0.003785 -0.001273 0.000338 5.81847 6.65311 14.11901 -0.004713 0.000905 0.002752 1.88441 19.02882 11.16011 0.003089 0.000387 -0.000134 5.87012 2.64936 18.80947 0.004884 0.001739 -0.004815 7.78181 20.66813 9.20131 0.002992 0.000665 0.002050 -0.77185 17.42587 16.68514 -0.000352 -0.002926 -0.001603 3.67805 22.67430 10.31396 -0.003785 -0.001273 0.000338 2.80509 15.69770 15.35936 0.000726 0.000819 -0.001781 4.76391 19.38606 14.11901 -0.004713 0.000905 0.002752 2.93897 6.29586 11.16011 0.003089 0.000387 -0.000134 4.81556 15.38232 18.80947 0.004884 0.001739 -0.004815 1.90908 12.65055 19.01209 0.000779 0.001150 0.003563 0.28271 4.69292 16.68514 -0.000352 -0.002926 -0.001603 3.85965 2.96474 15.35936 0.000726 0.000819 -0.001781 0.85452 25.38350 19.01209 0.000779 0.001150 0.003563 1.62622 9.72934 10.34608 -0.000232 -0.001095 -0.000773 7.71219 10.29729 11.25732 -0.003550 0.000147 0.002436 3.04575 6.03858 15.65350 0.000588 0.000204 0.001146 4.65778 19.67264 9.64074 -0.000390 -0.000481 -0.002207 2.91186 3.59730 18.39008 0.000518 0.004333 -0.000495 0.57166 22.46229 10.34608 -0.000232 -0.001095 -0.000773 5.96259 16.19951 15.56942 0.002188 -0.000912 -0.001522 6.65763 23.03024 11.25732 -0.003550 0.000147 0.002436 -0.15864 14.93853 14.54013 -0.001265 -0.004991 0.004506 1.99119 18.77153 15.65350 0.000588 0.000204 0.001146 5.71234 6.93969 9.64074 -0.000390 -0.000481 -0.002207 1.85730 16.33025 18.39008 0.000518 0.004333 -0.000495 4.71737 11.82540 19.87311 -0.003432 0.002026 0.003717 7.01715 3.46655 15.56942 0.002188 -0.000912 -0.001522 0.89592 2.20557 14.54013 -0.001265 -0.004991 0.004506 3.66281 24.55836 19.87311 -0.003432 0.002026 0.003717 ----------------------------------------------------------------------------------- total drift: -0.052571 -0.029229 0.036517 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1372.4516348761 eV energy without entropy= -1372.4516348761 energy(sigma->0) = -1372.45163488 d Force = 0.4304804E-03[ 0.280E-03, 0.581E-03] d Energy = 0.4462908E-03-0.158E-04 d Force =-0.1051833E+01[-0.105E+01,-0.105E+01] d Ewald =-0.1051832E+01-0.438E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000446 1 .order -0.000430 -0.000581 -0.000280 (g-gl).g = 0.132E-02 g.g = 0.207E-02 gl.gl = 0.261E-02 g(Force) = 0.207E-02 g(Stress)= 0.000E+00 ortho = 0.389E-03 gamma = 0.50310 trial = 0.25637 opt step = 0.49381 (harmonic = 0.49381) maximal distance =0.00089287 next E = -1372.451749 (d E = -0.00056) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 2.5 % volume of typ 2: 1.0 % volume of typ 3: 2.6 % volume of typ 4: 0.2 % volume of typ 5: 8.2 % volume of typ 6: 0.9 % total charge # of ion s p d tot ------------------------------------------ 1 0.280 0.406 0.261 0.948 2 0.257 0.397 0.263 0.918 3 0.280 0.406 0.261 0.948 4 0.253 0.385 0.255 0.893 5 0.270 0.403 0.264 0.937 6 0.267 0.402 0.266 0.935 7 0.250 0.379 0.250 0.880 8 0.257 0.397 0.263 0.918 9 0.266 0.408 0.267 0.941 10 0.253 0.385 0.255 0.893 11 0.270 0.403 0.264 0.937 12 0.245 0.366 0.239 0.850 13 0.267 0.402 0.266 0.935 14 0.250 0.379 0.250 0.880 15 0.266 0.408 0.267 0.941 16 0.245 0.366 0.239 0.850 17 1.050 1.897 0.812 3.759 18 1.046 1.904 0.832 3.783 19 1.048 1.897 0.815 3.761 20 1.050 1.897 0.812 3.760 21 1.050 1.897 0.812 3.759 22 1.049 1.898 0.816 3.764 23 1.050 1.905 0.826 3.781 24 1.046 1.904 0.832 3.783 25 1.048 1.897 0.815 3.761 26 1.050 1.897 0.812 3.760 27 1.047 1.901 0.825 3.772 28 1.049 1.898 0.816 3.764 29 1.050 1.905 0.826 3.781 30 1.049 1.904 0.826 3.779 31 1.047 1.901 0.825 3.772 32 1.049 1.904 0.826 3.779 33 1.260 2.927 0.015 4.202 34 1.255 2.921 0.012 4.188 35 1.255 2.928 0.013 4.197 36 1.278 2.886 0.020 4.184 37 1.233 2.986 0.012 4.231 38 1.260 2.927 0.015 4.202 39 1.260 2.928 0.015 4.202 40 1.260 2.931 0.014 4.205 41 1.261 2.932 0.016 4.208 42 1.258 2.923 0.013 4.194 43 1.268 2.894 0.016 4.178 44 1.260 2.927 0.015 4.202 45 1.257 2.928 0.014 4.199 46 1.274 2.885 0.018 4.177 47 1.257 2.939 0.014 4.210 48 1.273 2.893 0.018 4.184 49 1.252 2.938 0.013 4.203 50 1.255 2.921 0.012 4.188 51 1.258 2.920 0.013 4.191 52 1.261 2.925 0.015 4.201 53 1.255 2.928 0.013 4.197 54 1.260 2.922 0.015 4.197 55 1.257 2.932 0.014 4.202 56 1.259 2.928 0.015 4.202 57 1.257 2.927 0.014 4.199 58 1.259 2.918 0.013 4.190 59 1.278 2.886 0.020 4.184 60 1.270 2.899 0.017 4.186 61 1.271 2.901 0.018 4.190 62 1.236 2.977 0.013 4.226 63 1.236 2.974 0.011 4.222 64 1.237 2.974 0.012 4.223 65 1.235 2.977 0.011 4.224 66 1.237 2.972 0.012 4.221 67 1.237 2.975 0.012 4.225 68 1.242 2.959 0.013 4.214 69 1.233 2.986 0.012 4.231 70 1.240 2.967 0.012 4.219 71 1.234 2.981 0.011 4.227 72 1.232 2.989 0.011 4.232 73 1.232 2.994 0.011 4.237 74 1.240 2.965 0.013 4.218 75 1.246 2.943 0.014 4.203 76 1.260 2.928 0.015 4.202 77 1.260 2.931 0.014 4.205 78 1.260 2.935 0.015 4.210 79 1.261 2.932 0.016 4.208 80 1.258 2.923 0.013 4.194 81 1.268 2.894 0.016 4.178 82 1.258 2.925 0.014 4.197 83 1.260 2.927 0.015 4.202 84 1.257 2.928 0.014 4.199 85 1.274 2.885 0.018 4.177 86 1.260 2.926 0.015 4.201 87 1.257 2.939 0.014 4.210 88 1.273 2.893 0.018 4.184 89 1.252 2.938 0.013 4.203 90 1.260 2.929 0.015 4.205 91 1.258 2.920 0.013 4.191 92 1.261 2.925 0.015 4.201 93 1.259 2.931 0.014 4.204 94 1.260 2.922 0.015 4.197 95 1.257 2.932 0.014 4.202 96 1.259 2.920 0.014 4.193 97 1.259 2.928 0.015 4.202 98 1.257 2.927 0.014 4.199 99 1.259 2.918 0.013 4.190 100 1.259 2.929 0.015 4.204 101 1.270 2.899 0.017 4.186 102 1.271 2.901 0.018 4.190 103 1.269 2.907 0.017 4.193 104 1.236 2.977 0.013 4.226 105 1.238 2.973 0.013 4.224 106 1.233 2.988 0.011 4.232 107 1.237 2.966 0.011 4.214 108 1.236 2.974 0.011 4.222 109 1.237 2.974 0.012 4.223 110 1.235 2.977 0.011 4.224 111 1.239 2.975 0.012 4.226 112 1.237 2.972 0.012 4.221 113 1.237 2.975 0.012 4.225 114 1.242 2.959 0.013 4.214 115 1.236 2.971 0.012 4.220 116 1.240 2.967 0.012 4.219 117 1.234 2.981 0.011 4.227 118 1.238 2.974 0.013 4.225 119 1.232 2.989 0.011 4.232 120 1.232 2.994 0.011 4.237 121 1.240 2.965 0.013 4.218 122 1.232 2.994 0.011 4.237 123 1.246 2.943 0.014 4.203 124 1.243 2.955 0.013 4.211 125 1.260 2.935 0.015 4.210 126 1.258 2.925 0.014 4.197 127 1.260 2.926 0.015 4.201 128 1.260 2.929 0.015 4.205 129 1.259 2.931 0.014 4.204 130 1.259 2.920 0.014 4.193 131 1.259 2.929 0.015 4.204 132 1.269 2.907 0.017 4.193 133 1.238 2.973 0.013 4.224 134 1.233 2.988 0.011 4.232 135 1.237 2.966 0.011 4.214 136 1.239 2.975 0.012 4.226 137 1.236 2.971 0.012 4.220 138 1.238 2.974 0.013 4.225 139 1.232 2.994 0.011 4.237 140 1.243 2.955 0.013 4.211 141 0.153 0.006 0.000 0.159 142 0.147 0.006 0.000 0.153 143 0.148 0.006 0.000 0.154 144 0.152 0.006 0.000 0.158 145 0.144 0.006 0.000 0.150 146 0.145 0.006 0.000 0.152 147 0.139 0.006 0.000 0.145 148 0.141 0.006 0.000 0.147 149 0.149 0.006 0.000 0.155 150 0.151 0.006 0.000 0.158 151 0.145 0.006 0.000 0.151 152 0.147 0.006 0.000 0.153 153 0.151 0.006 0.000 0.157 154 0.147 0.006 0.000 0.153 155 0.146 0.006 0.000 0.153 156 0.144 0.006 0.000 0.150 157 0.153 0.006 0.000 0.159 158 0.146 0.006 0.000 0.152 159 0.144 0.006 0.000 0.150 160 0.147 0.006 0.000 0.153 161 0.144 0.006 0.000 0.151 162 0.145 0.006 0.000 0.151 163 0.141 0.006 0.000 0.147 164 0.147 0.006 0.000 0.154 165 0.156 0.006 0.000 0.162 166 0.149 0.006 0.000 0.156 167 0.146 0.006 0.000 0.153 168 0.140 0.006 0.000 0.147 169 0.149 0.006 0.000 0.155 170 0.158 0.006 0.000 0.164 171 0.148 0.006 0.000 0.154 172 0.154 0.006 0.000 0.160 173 0.152 0.006 0.000 0.158 174 0.149 0.006 0.000 0.155 175 0.143 0.006 0.000 0.150 176 0.157 0.006 0.000 0.164 177 0.147 0.006 0.000 0.153 178 0.125 0.006 0.000 0.132 179 0.144 0.006 0.000 0.150 180 0.145 0.006 0.000 0.152 181 0.139 0.006 0.000 0.145 182 0.142 0.006 0.000 0.148 183 0.141 0.006 0.000 0.147 184 0.149 0.006 0.000 0.155 185 0.151 0.006 0.000 0.158 186 0.148 0.006 0.000 0.155 187 0.145 0.006 0.000 0.151 188 0.147 0.006 0.000 0.153 189 0.151 0.006 0.000 0.157 190 0.148 0.006 0.000 0.154 191 0.147 0.006 0.000 0.153 192 0.146 0.006 0.000 0.153 193 0.144 0.006 0.000 0.150 194 0.141 0.006 0.000 0.147 195 0.146 0.006 0.000 0.152 196 0.144 0.006 0.000 0.150 197 0.150 0.006 0.000 0.156 198 0.144 0.006 0.000 0.151 199 0.145 0.006 0.000 0.151 200 0.152 0.006 0.000 0.158 201 0.141 0.006 0.000 0.147 202 0.147 0.006 0.000 0.154 203 0.156 0.006 0.000 0.162 204 0.149 0.006 0.000 0.155 205 0.149 0.006 0.000 0.156 206 0.146 0.006 0.000 0.153 207 0.140 0.006 0.000 0.147 208 0.145 0.006 0.000 0.151 209 0.149 0.006 0.000 0.155 210 0.150 0.006 0.000 0.156 211 0.158 0.006 0.000 0.164 212 0.151 0.006 0.000 0.157 213 0.154 0.006 0.000 0.160 214 0.149 0.006 0.000 0.155 215 0.143 0.006 0.000 0.150 216 0.157 0.006 0.000 0.164 217 0.147 0.006 0.000 0.153 218 0.125 0.006 0.000 0.132 219 0.142 0.006 0.000 0.148 220 0.148 0.006 0.000 0.155 221 0.148 0.006 0.000 0.154 222 0.141 0.006 0.000 0.147 223 0.150 0.006 0.000 0.156 224 0.152 0.006 0.000 0.158 225 0.149 0.006 0.000 0.155 226 0.145 0.006 0.000 0.151 227 0.150 0.006 0.000 0.156 228 0.151 0.006 0.000 0.157 229 2.021 5.988 0.181 8.189 230 2.039 6.023 0.223 8.286 231 2.040 6.040 0.253 8.332 232 2.032 6.019 0.220 8.271 233 2.043 6.039 0.252 8.335 234 2.021 5.988 0.181 8.189 235 2.038 6.025 0.230 8.293 236 2.039 6.023 0.223 8.286 237 2.055 6.057 0.272 8.383 238 2.040 6.040 0.253 8.332 239 2.032 6.019 0.220 8.271 240 2.043 6.039 0.252 8.335 241 2.044 6.040 0.255 8.339 242 2.038 6.025 0.230 8.293 243 2.055 6.057 0.272 8.383 244 2.044 6.040 0.255 8.339 245 1.318 2.850 0.003 4.172 246 1.318 2.843 0.002 4.164 247 1.317 2.855 0.003 4.174 248 1.317 2.845 0.002 4.164 249 1.317 2.855 0.003 4.175 250 1.318 2.850 0.003 4.172 251 1.318 2.854 0.003 4.174 252 1.318 2.843 0.002 4.164 253 1.318 2.849 0.002 4.169 254 1.317 2.855 0.003 4.174 255 1.317 2.845 0.002 4.164 256 1.317 2.855 0.003 4.175 257 1.317 2.844 0.002 4.163 258 1.318 2.854 0.003 4.174 259 1.318 2.849 0.002 4.169 260 1.317 2.844 0.002 4.163 -------------------------------------------------- tot 222.74 497.04 22.60 742.38 total amount of memory used by VASP MPI-rank0 702579. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 96429. kBytes fftplans : 62750. kBytes grid : 307120. kBytes one-center: 2109. kBytes wavefun : 204171. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 639711.062 User time (sec): 614679.689 System time (sec): 25031.361 Elapsed time (sec): 641348.981 Maximum memory used (kb): 1025260. Average memory used (kb): N/A Minor page faults: 157945131 Major page faults: 8 Voluntary context switches: 371649